DC-Build-Header: psicode 3.4.0-5 / 2015-03-26 12:58:51 +0000 DC-Task: source:psicode version:3.4.0-5 architecture:any chroot:unstable esttime:2678 logfile:/tmp/psicode_3.4.0-5_unstable_clang.log modes:binary-only:parallel:clang DC-Sbuild-call: su user -c 'sbuild -n --apt-update -d unstable -v --chroot-setup-commands=/tmp/clang psicode_3.4.0-5' sbuild (Debian sbuild) 0.63.2 (18 Aug 2012) on ip-172-31-9-76.us-west-2.compute.internal ╔══════════════════════════════════════════════════════════════════════════════╗ ║ psicode 3.4.0-5 (amd64) 26 Mar 2015 12:58 ║ ╚══════════════════════════════════════════════════════════════════════════════╝ Package: psicode Version: 3.4.0-5 Source Version: 3.4.0-5 Distribution: unstable Machine Architecture: amd64 Host Architecture: amd64 Build Architecture: amd64 I: NOTICE: Log filtering will replace 'build/psicode-nDoW9L/psicode-3.4.0' with '«PKGBUILDDIR»' I: NOTICE: Log filtering will replace 'build/psicode-nDoW9L' with '«BUILDDIR»' I: NOTICE: Log filtering will replace 'var/lib/schroot/mount/unstable-amd64-sbuild-968919ba-4f00-49eb-8d3e-5b39578c7b9a' with '«CHROOT»' ┌──────────────────────────────────────────────────────────────────────────────┐ │ Update chroot │ └──────────────────────────────────────────────────────────────────────────────┘ Get:1 http://localhost:9999 unstable InRelease [257 kB] Get:2 http://localhost:9999 unstable/main Sources/DiffIndex [7876 B] Get:3 http://localhost:9999 unstable/main amd64 Packages/DiffIndex [7876 B] Get:4 http://localhost:9999 unstable/main Translation-en/DiffIndex [7876 B] Get:5 http://localhost:9999 unstable/main 2015-03-25-1448.37.pdiff [3021 B] Get:6 http://localhost:9999 unstable/main 2015-03-25-2049.47.pdiff [5545 B] Get:7 http://localhost:9999 unstable/main 2015-03-26-0248.39.pdiff [3389 B] Get:8 http://localhost:9999 unstable/main 2015-03-26-0844.35.pdiff [2242 B] Get:9 http://localhost:9999 unstable/main 2015-03-26-0844.35.pdiff [2242 B] Get:10 http://localhost:9999 unstable/main amd64 2015-03-25-1448.37.pdiff [4095 B] Get:11 http://localhost:9999 unstable/main amd64 2015-03-25-2049.47.pdiff [4595 B] Get:12 http://localhost:9999 unstable/main amd64 2015-03-26-0248.39.pdiff [3173 B] Get:13 http://localhost:9999 unstable/main amd64 2015-03-26-0844.35.pdiff [1129 B] Get:14 http://localhost:9999 unstable/main 2015-03-25-2049.47.pdiff [2032 B] Get:15 http://localhost:9999 unstable/main 2015-03-26-0844.35.pdiff [464 B] Get:16 http://localhost:9999 unstable/main amd64 2015-03-26-0844.35.pdiff [1129 B] Get:17 http://localhost:9999 unstable/main 2015-03-26-0844.35.pdiff [464 B] Fetched 310 kB in 4s (66.8 kB/s) Reading package lists... Reading package lists... Building dependency tree... Reading state information... 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. ┌──────────────────────────────────────────────────────────────────────────────┐ │ Fetch source files │ └──────────────────────────────────────────────────────────────────────────────┘ Check APT ───────── Checking available source versions... Download source files with APT ────────────────────────────── Reading package lists... Building dependency tree... Reading state information... NOTICE: 'psicode' packaging is maintained in the 'Svn' version control system at: svn://anonscm.debian.org/debichem/unstable/psicode/ Need to get 7427 kB of source archives. Get:1 http://localhost:9999/debian/ unstable/main psicode 3.4.0-5 (dsc) [1383 B] Get:2 http://localhost:9999/debian/ unstable/main psicode 3.4.0-5 (tar) [7413 kB] Get:3 http://localhost:9999/debian/ unstable/main psicode 3.4.0-5 (diff) [12.1 kB] Fetched 7427 kB in 0s (18.7 MB/s) Download complete and in download only mode Check arch ────────── ┌──────────────────────────────────────────────────────────────────────────────┐ │ Chroot Setup Commands │ └──────────────────────────────────────────────────────────────────────────────┘ /tmp/clang ────────── + echo 'Entering customization script...' Entering customization script... + CLANG_VERSION=3.6 + echo 'Install of clang-3.6' Install of clang-3.6 + apt-get update Hit http://localhost:9999 unstable InRelease Get:1 http://localhost:9999 unstable/main Sources/DiffIndex [7876 B] Get:2 http://localhost:9999 unstable/main amd64 Packages/DiffIndex [7876 B] Get:3 http://localhost:9999 unstable/main Translation-en/DiffIndex [7876 B] Fetched 23.6 kB in 1s (12.5 kB/s) Reading package lists... + apt-get install --yes --no-install-recommends --force-yes clang-3.6 Reading package lists... Building dependency tree... Reading state information... The following extra packages will be installed: libbsd0 libclang-common-3.6-dev libclang1-3.6 libedit2 libffi6 libllvm3.6 libobjc-4.9-dev libobjc4 Suggested packages: gnustep gnustep-devel clang-3.6-doc Recommended packages: llvm-3.6-dev python The following NEW packages will be installed: clang-3.6 libbsd0 libclang-common-3.6-dev libclang1-3.6 libedit2 libffi6 libllvm3.6 libobjc-4.9-dev libobjc4 0 upgraded, 9 newly installed, 0 to remove and 0 not upgraded. Need to get 39.2 MB of archives. After this operation, 153 MB of additional disk space will be used. Get:1 http://localhost:9999/debian/ unstable/main libbsd0 amd64 0.7.0-2 [67.9 kB] Get:2 http://localhost:9999/debian/ unstable/main libedit2 amd64 3.1-20140620-2 [85.1 kB] Get:3 http://localhost:9999/debian/ unstable/main libffi6 amd64 3.1-2+b2 [20.1 kB] Get:4 http://localhost:9999/debian/ unstable/main libllvm3.6 amd64 1:3.6-2 [8137 kB] Get:5 http://localhost:9999/debian/ unstable/main libobjc4 amd64 4.9.2-10 [112 kB] Get:6 http://localhost:9999/debian/ unstable/main libobjc-4.9-dev amd64 4.9.2-10 [372 kB] Get:7 http://localhost:9999/debian/ unstable/main libclang1-3.6 amd64 1:3.6-2 [3839 kB] Get:8 http://localhost:9999/debian/ unstable/main libclang-common-3.6-dev amd64 1:3.6-2 [706 kB] Get:9 http://localhost:9999/debian/ unstable/main clang-3.6 amd64 1:3.6-2 [25.8 MB] debconf: unable to initialize frontend: Dialog debconf: (Dialog frontend will not work on a dumb terminal, an emacs shell buffer, or without a controlling terminal.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Teletype dpkg-preconfigure: unable to re-open stdin: Fetched 39.2 MB in 1s (36.8 MB/s) Selecting previously unselected package libbsd0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11980 files and directories currently installed.) Preparing to unpack .../libbsd0_0.7.0-2_amd64.deb ... Unpacking libbsd0:amd64 (0.7.0-2) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../libedit2_3.1-20140620-2_amd64.deb ... Unpacking libedit2:amd64 (3.1-20140620-2) ... Selecting previously unselected package libffi6:amd64. Preparing to unpack .../libffi6_3.1-2+b2_amd64.deb ... Unpacking libffi6:amd64 (3.1-2+b2) ... Selecting previously unselected package libllvm3.6:amd64. Preparing to unpack .../libllvm3.6_1%3a3.6-2_amd64.deb ... Unpacking libllvm3.6:amd64 (1:3.6-2) ... Selecting previously unselected package libobjc4:amd64. Preparing to unpack .../libobjc4_4.9.2-10_amd64.deb ... Unpacking libobjc4:amd64 (4.9.2-10) ... Selecting previously unselected package libobjc-4.9-dev:amd64. Preparing to unpack .../libobjc-4.9-dev_4.9.2-10_amd64.deb ... Unpacking libobjc-4.9-dev:amd64 (4.9.2-10) ... Selecting previously unselected package libclang1-3.6:amd64. Preparing to unpack .../libclang1-3.6_1%3a3.6-2_amd64.deb ... Unpacking libclang1-3.6:amd64 (1:3.6-2) ... Selecting previously unselected package libclang-common-3.6-dev. Preparing to unpack .../libclang-common-3.6-dev_1%3a3.6-2_amd64.deb ... Unpacking libclang-common-3.6-dev (1:3.6-2) ... Selecting previously unselected package clang-3.6. Preparing to unpack .../clang-3.6_1%3a3.6-2_amd64.deb ... Unpacking clang-3.6 (1:3.6-2) ... Setting up libbsd0:amd64 (0.7.0-2) ... Setting up libedit2:amd64 (3.1-20140620-2) ... Setting up libffi6:amd64 (3.1-2+b2) ... Setting up libllvm3.6:amd64 (1:3.6-2) ... Setting up libobjc4:amd64 (4.9.2-10) ... Setting up libobjc-4.9-dev:amd64 (4.9.2-10) ... Setting up libclang1-3.6:amd64 (1:3.6-2) ... Setting up libclang-common-3.6-dev (1:3.6-2) ... Setting up clang-3.6 (1:3.6-2) ... Processing triggers for libc-bin (2.19-17) ... + echo 'Replace gcc, g++ & cpp by clang' Replace gcc, g++ & cpp by clang + VERSIONS='4.6 4.7 4.8 4.9 5' + cd /usr/bin + for VERSION in '$VERSIONS' + rm -f g++-4.6 gcc-4.6 cpp-4.6 gcc + ln -s clang++-3.6 g++-4.6 + ln -s clang-3.6 gcc-4.6 + ln -s clang-3.6 cpp-4.6 + ln -s clang-3.6 gcc + echo 'gcc-4.6 hold' + dpkg --set-selections + echo 'g++-4.6 hold' + dpkg --set-selections + for VERSION in '$VERSIONS' + rm -f g++-4.7 gcc-4.7 cpp-4.7 gcc + ln -s clang++-3.6 g++-4.7 + ln -s clang-3.6 gcc-4.7 + ln -s clang-3.6 cpp-4.7 + ln -s clang-3.6 gcc + echo 'gcc-4.7 hold' + dpkg --set-selections + echo 'g++-4.7 hold' + dpkg --set-selections + for VERSION in '$VERSIONS' + rm -f g++-4.8 gcc-4.8 cpp-4.8 gcc + ln -s clang++-3.6 g++-4.8 + ln -s clang-3.6 gcc-4.8 + ln -s clang-3.6 cpp-4.8 + ln -s clang-3.6 gcc + echo 'gcc-4.8 hold' + dpkg --set-selections dpkg: warning: package not in database at line 1: gcc-4.8 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method + echo 'g++-4.8 hold' + dpkg --set-selections dpkg: warning: package not in database at line 1: g++-4.8 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method + for VERSION in '$VERSIONS' + rm -f g++-4.9 gcc-4.9 cpp-4.9 gcc + ln -s clang++-3.6 g++-4.9 + ln -s clang-3.6 gcc-4.9 + ln -s clang-3.6 cpp-4.9 + ln -s clang-3.6 gcc + echo 'gcc-4.9 hold' + dpkg --set-selections + echo 'g++-4.9 hold' + dpkg --set-selections + for VERSION in '$VERSIONS' + rm -f g++-5 gcc-5 cpp-5 gcc + ln -s clang++-3.6 g++-5 + ln -s clang-3.6 gcc-5 + ln -s clang-3.6 cpp-5 + ln -s clang-3.6 gcc + echo 'gcc-5 hold' + dpkg --set-selections dpkg: warning: package not in database at line 1: gcc-5 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method + echo 'g++-5 hold' + dpkg --set-selections dpkg: warning: package not in database at line 1: g++-5 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method + cd - /«BUILDDIR» + echo 'Check if gcc, g++ & cpp are actually clang' Check if gcc, g++ & cpp are actually clang + gcc --version + grep clang + cpp --version + grep clang + g++ --version + grep clang I: Finished running '/tmp/clang'. Finished processing commands. ──────────────────────────────────────────────────────────────────────────────── Merged Build-Depends: build-essential, fakeroot Filtered Build-Depends: build-essential, fakeroot dpkg-deb: building package `sbuild-build-depends-core-dummy' in `/«BUILDDIR»/resolver-BvG2yl/apt_archive/sbuild-build-depends-core-dummy.deb'. OK Reading package lists... ┌──────────────────────────────────────────────────────────────────────────────┐ │ Install core build dependencies (apt-based resolver) │ └──────────────────────────────────────────────────────────────────────────────┘ Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following NEW packages will be installed: sbuild-build-depends-core-dummy 0 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. Need to get 0 B/818 B of archives. After this operation, 0 B of additional disk space will be used. Selecting previously unselected package sbuild-build-depends-core-dummy. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 12200 files and directories currently installed.) Preparing to unpack .../sbuild-build-depends-core-dummy.deb ... Unpacking sbuild-build-depends-core-dummy (0.invalid.0) ... Setting up sbuild-build-depends-core-dummy (0.invalid.0) ... Merged Build-Depends: base-files, base-passwd, bash, bsdutils, coreutils, dash, debianutils, diffutils, dpkg, e2fsprogs, findutils, grep, gzip, hostname, init, libc-bin, login, mount, ncurses-base, ncurses-bin, perl-base, sed, sysvinit-utils, tar, util-linux, libc6-dev | libc-dev, gcc (>= 4:4.9.1), g++ (>= 4:4.9.1), make, dpkg-dev (>= 1.17.11), autotools-dev (>> 20100122.1), byacc, debhelper (>> 8), dh-autoreconf, flex, gfortran, libblas-dev, libint-dev, liblapack-dev, texlive-latex-recommended Filtered Build-Depends: base-files, base-passwd, bash, bsdutils, coreutils, dash, debianutils, diffutils, dpkg, e2fsprogs, findutils, grep, gzip, hostname, init, libc-bin, login, mount, ncurses-base, ncurses-bin, perl-base, sed, sysvinit-utils, tar, util-linux, libc6-dev, gcc (>= 4:4.9.1), g++ (>= 4:4.9.1), make, dpkg-dev (>= 1.17.11), autotools-dev (>> 20100122.1), byacc, debhelper (>> 8), dh-autoreconf, flex, gfortran, libblas-dev, libint-dev, liblapack-dev, texlive-latex-recommended dpkg-deb: building package `sbuild-build-depends-psicode-dummy' in `/«BUILDDIR»/resolver-2EsKaa/apt_archive/sbuild-build-depends-psicode-dummy.deb'. OK Reading package lists... ┌──────────────────────────────────────────────────────────────────────────────┐ │ Install psicode build dependencies (apt-based resolver) │ └──────────────────────────────────────────────────────────────────────────────┘ Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following extra packages will be installed: autoconf automake autopoint autotools-dev bsdmainutils byacc debhelper dh-autoreconf file flex fontconfig-config fonts-dejavu-core gettext gettext-base gfortran gfortran-4.9 groff-base intltool-debian libasprintf0c2 libavahi-client3 libavahi-common-data libavahi-common3 libblas-common libblas-dev libblas3 libcroco3 libcups2 libcupsfilters1 libcupsimage2 libdbus-1-3 libexpat1 libfl-dev libfontconfig1 libfreetype6 libgfortran-4.9-dev libgfortran3 libglib2.0-0 libgnutls-deb0-28 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libharfbuzz-icu0 libharfbuzz0b libhogweed2 libice6 libicu52 libidn11 libijs-0.35 libint-dev libint1 libjasper1 libjbig0 libjbig2dec0 libjpeg62-turbo libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-3 libkrb5support0 liblapack-dev liblapack3 liblcms2-2 libmagic1 libnettle4 libopenjpeg5 libp11-kit0 libpaper-utils libpaper1 libpipeline1 libpixman-1-0 libpng12-0 libpoppler46 libpotrace0 libptexenc1 libsigsegv2 libsm6 libsynctex1 libtasn1-6 libtiff5 libtool libunistring0 libx11-6 libx11-data libxau6 libxaw7 libxcb1 libxdmcp6 libxext6 libxi6 libxml2 libxmu6 libxpm4 libxt6 libzzip-0-13 m4 man-db po-debconf poppler-data tex-common texlive-base texlive-binaries texlive-latex-base texlive-latex-recommended ucf x11-common xdg-utils Suggested packages: autoconf-archive gnu-standards autoconf-doc wamerican wordlist whois vacation dh-make bison gettext-doc gfortran-multilib gfortran-doc gfortran-4.9-multilib gfortran-4.9-doc libgfortran3-dbg groff cups-common gnutls-bin krb5-doc krb5-user libjasper-runtime liblcms2-utils libtool-doc automaken gcj-jdk www-browser libmail-box-perl poppler-utils ghostscript fonts-japanese-mincho fonts-ipafont-mincho fonts-japanese-gothic fonts-ipafont-gothic fonts-arphic-ukai fonts-arphic-uming fonts-nanum perl-tk gv postscript-viewer xpdf-reader pdf-viewer texlive-pstricks gvfs-bin Recommended packages: curl wget lynx-cur libasprintf-dev libgettextpo-dev dbus libglib2.0-data shared-mime-info xdg-user-dirs fonts-droid krb5-locales libltdl-dev xml-core libmail-sendmail-perl lmodern python ruby wish texlive-latex-base-doc prosper texlive-latex-recommended-doc libfile-mimeinfo-perl libnet-dbus-perl libx11-protocol-perl x11-utils x11-xserver-utils The following NEW packages will be installed: autoconf automake autopoint autotools-dev bsdmainutils byacc debhelper dh-autoreconf file flex fontconfig-config fonts-dejavu-core gettext gettext-base gfortran gfortran-4.9 groff-base intltool-debian libasprintf0c2 libavahi-client3 libavahi-common-data libavahi-common3 libblas-common libblas-dev libblas3 libcroco3 libcups2 libcupsfilters1 libcupsimage2 libdbus-1-3 libexpat1 libfl-dev libfontconfig1 libfreetype6 libgfortran-4.9-dev libgfortran3 libglib2.0-0 libgnutls-deb0-28 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libharfbuzz-icu0 libharfbuzz0b libhogweed2 libice6 libicu52 libidn11 libijs-0.35 libint-dev libint1 libjasper1 libjbig0 libjbig2dec0 libjpeg62-turbo libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-3 libkrb5support0 liblapack-dev liblapack3 liblcms2-2 libmagic1 libnettle4 libopenjpeg5 libp11-kit0 libpaper-utils libpaper1 libpipeline1 libpixman-1-0 libpng12-0 libpoppler46 libpotrace0 libptexenc1 libsigsegv2 libsm6 libsynctex1 libtasn1-6 libtiff5 libtool libunistring0 libx11-6 libx11-data libxau6 libxaw7 libxcb1 libxdmcp6 libxext6 libxi6 libxml2 libxmu6 libxpm4 libxt6 libzzip-0-13 m4 man-db po-debconf poppler-data sbuild-build-depends-psicode-dummy tex-common texlive-base texlive-binaries texlive-latex-base texlive-latex-recommended ucf x11-common xdg-utils 0 upgraded, 108 newly installed, 0 to remove and 0 not upgraded. Need to get 81.0 MB/81.0 MB of archives. After this operation, 279 MB of additional disk space will be used. Get:1 http://localhost:9999/debian/ unstable/main libpipeline1 amd64 1.4.0-1 [27.9 kB] Get:2 http://localhost:9999/debian/ unstable/main groff-base amd64 1.22.3-1 [1205 kB] Get:3 http://localhost:9999/debian/ unstable/main bsdmainutils amd64 9.0.6 [183 kB] Get:4 http://localhost:9999/debian/ unstable/main man-db amd64 2.7.0.2-5 [1000 kB] Get:5 http://localhost:9999/debian/ unstable/main libasprintf0c2 amd64 0.19.3-2 [31.3 kB] Get:6 http://localhost:9999/debian/ unstable/main libnettle4 amd64 2.7.1-5 [176 kB] Get:7 http://localhost:9999/debian/ unstable/main libhogweed2 amd64 2.7.1-5 [125 kB] Get:8 http://localhost:9999/debian/ unstable/main libp11-kit0 amd64 0.20.7-1 [81.2 kB] Get:9 http://localhost:9999/debian/ unstable/main libtasn1-6 amd64 4.2-2 [48.6 kB] Get:10 http://localhost:9999/debian/ unstable/main libgnutls-deb0-28 amd64 3.3.8-6 [694 kB] Get:11 http://localhost:9999/debian/ unstable/main libkeyutils1 amd64 1.5.9-5+b1 [12.0 kB] Get:12 http://localhost:9999/debian/ unstable/main libkrb5support0 amd64 1.12.1+dfsg-19 [58.5 kB] Get:13 http://localhost:9999/debian/ unstable/main libk5crypto3 amd64 1.12.1+dfsg-19 [115 kB] Get:14 http://localhost:9999/debian/ unstable/main libkrb5-3 amd64 1.12.1+dfsg-19 [303 kB] Get:15 http://localhost:9999/debian/ unstable/main libgssapi-krb5-2 amd64 1.12.1+dfsg-19 [150 kB] Get:16 http://localhost:9999/debian/ unstable/main libidn11 amd64 1.29-1+b2 [136 kB] Get:17 http://localhost:9999/debian/ unstable/main libmagic1 amd64 1:5.22+15-2 [249 kB] Get:18 http://localhost:9999/debian/ unstable/main libicu52 amd64 52.1-8 [6780 kB] Get:19 http://localhost:9999/debian/ unstable/main libxml2 amd64 2.9.2+dfsg1-3 [934 kB] Get:20 http://localhost:9999/debian/ unstable/main libsigsegv2 amd64 2.10-4+b1 [29.2 kB] Get:21 http://localhost:9999/debian/ unstable/main m4 amd64 1.4.17-4 [254 kB] Get:22 http://localhost:9999/debian/ unstable/main libfl-dev amd64 2.5.39-8+b1 [75.4 kB] Get:23 http://localhost:9999/debian/ unstable/main flex amd64 2.5.39-8+b1 [422 kB] Get:24 http://localhost:9999/debian/ unstable/main libavahi-common-data amd64 0.6.31-4+b2 [98.7 kB] Get:25 http://localhost:9999/debian/ unstable/main libavahi-common3 amd64 0.6.31-4+b2 [51.2 kB] Get:26 http://localhost:9999/debian/ unstable/main libdbus-1-3 amd64 1.8.16-1 [169 kB] Get:27 http://localhost:9999/debian/ unstable/main libavahi-client3 amd64 0.6.31-4+b2 [54.5 kB] Get:28 http://localhost:9999/debian/ unstable/main libglib2.0-0 amd64 2.42.1-1 [2401 kB] Get:29 http://localhost:9999/debian/ unstable/main libcroco3 amd64 0.6.8-3+b1 [135 kB] Get:30 http://localhost:9999/debian/ unstable/main libcups2 amd64 1.7.5-11 [283 kB] Get:31 http://localhost:9999/debian/ unstable/main libcupsimage2 amd64 1.7.5-11 [116 kB] Get:32 http://localhost:9999/debian/ unstable/main libjpeg62-turbo amd64 1:1.3.1-12 [116 kB] Get:33 http://localhost:9999/debian/ unstable/main libpng12-0 amd64 1.2.50-2+b2 [172 kB] Get:34 http://localhost:9999/debian/ unstable/main libjbig0 amd64 2.1-3.1 [30.7 kB] Get:35 http://localhost:9999/debian/ unstable/main libtiff5 amd64 4.0.3-12.3 [217 kB] Get:36 http://localhost:9999/debian/ unstable/main libcupsfilters1 amd64 1.0.61-5 [106 kB] Get:37 http://localhost:9999/debian/ unstable/main libexpat1 amd64 2.1.0-6+b3 [80.3 kB] Get:38 http://localhost:9999/debian/ unstable/main libfreetype6 amd64 2.5.2-4 [466 kB] Get:39 http://localhost:9999/debian/ unstable/main ucf all 3.0030 [69.7 kB] Get:40 http://localhost:9999/debian/ unstable/main fonts-dejavu-core all 2.34-1 [1047 kB] Get:41 http://localhost:9999/debian/ unstable/main fontconfig-config all 2.11.0-6.3 [273 kB] Get:42 http://localhost:9999/debian/ unstable/main libfontconfig1 amd64 2.11.0-6.3 [329 kB] Get:43 http://localhost:9999/debian/ unstable/main libgfortran3 amd64 4.9.2-10 [255 kB] Get:44 http://localhost:9999/debian/ unstable/main libgraphite2-3 amd64 1.2.4-3 [57.4 kB] Get:45 http://localhost:9999/debian/ unstable/main libharfbuzz0b amd64 0.9.35-2 [485 kB] Get:46 http://localhost:9999/debian/ unstable/main libharfbuzz-icu0 amd64 0.9.35-2 [360 kB] Get:47 http://localhost:9999/debian/ unstable/main x11-common all 1:7.7+7 [287 kB] Get:48 http://localhost:9999/debian/ unstable/main libice6 amd64 2:1.0.9-1+b1 [58.8 kB] Get:49 http://localhost:9999/debian/ unstable/main libijs-0.35 amd64 0.35-10 [20.0 kB] Get:50 http://localhost:9999/debian/ unstable/main libjasper1 amd64 1.900.1-debian1-2.4 [133 kB] Get:51 http://localhost:9999/debian/ unstable/main liblcms2-2 amd64 2.6-3+b3 [141 kB] Get:52 http://localhost:9999/debian/ unstable/main libpaper1 amd64 1.1.24+nmu4 [22.0 kB] Get:53 http://localhost:9999/debian/ unstable/main libpixman-1-0 amd64 0.32.6-3 [507 kB] Get:54 http://localhost:9999/debian/ unstable/main libopenjpeg5 amd64 1:1.5.2-3 [111 kB] Get:55 http://localhost:9999/debian/ unstable/main libpoppler46 amd64 0.26.5-2 [1210 kB] Get:56 http://localhost:9999/debian/ unstable/main libsm6 amd64 2:1.2.2-1+b1 [33.6 kB] Get:57 http://localhost:9999/debian/ unstable/main libunistring0 amd64 0.9.3-5.2+b1 [288 kB] Get:58 http://localhost:9999/debian/ unstable/main libxau6 amd64 1:1.0.8-1 [20.7 kB] Get:59 http://localhost:9999/debian/ unstable/main libxdmcp6 amd64 1:1.1.1-1+b1 [24.9 kB] Get:60 http://localhost:9999/debian/ unstable/main libxcb1 amd64 1.10-3+b1 [44.4 kB] Get:61 http://localhost:9999/debian/ unstable/main libx11-data all 2:1.6.2-3 [126 kB] Get:62 http://localhost:9999/debian/ unstable/main libx11-6 amd64 2:1.6.2-3 [729 kB] Get:63 http://localhost:9999/debian/ unstable/main libxext6 amd64 2:1.3.3-1 [52.7 kB] Get:64 http://localhost:9999/debian/ unstable/main libxt6 amd64 1:1.1.4-1+b1 [186 kB] Get:65 http://localhost:9999/debian/ unstable/main libxmu6 amd64 2:1.1.2-1 [58.6 kB] Get:66 http://localhost:9999/debian/ unstable/main libxpm4 amd64 1:3.5.11-1+b1 [48.1 kB] Get:67 http://localhost:9999/debian/ unstable/main libxaw7 amd64 2:1.0.12-2+b1 [199 kB] Get:68 http://localhost:9999/debian/ unstable/main libxi6 amd64 2:1.7.4-1+b2 [79.7 kB] Get:69 http://localhost:9999/debian/ unstable/main libzzip-0-13 amd64 0.13.62-3 [55.5 kB] Get:70 http://localhost:9999/debian/ unstable/main poppler-data all 0.4.7-1 [1491 kB] Get:71 http://localhost:9999/debian/ unstable/main file amd64 1:5.22+15-2 [60.1 kB] Get:72 http://localhost:9999/debian/ unstable/main gettext-base amd64 0.19.3-2 [121 kB] Get:73 http://localhost:9999/debian/ unstable/main autoconf all 2.69-8 [340 kB] Get:74 http://localhost:9999/debian/ unstable/main autotools-dev all 20140911.1 [70.5 kB] Get:75 http://localhost:9999/debian/ unstable/main automake all 1:1.14.1-4 [725 kB] Get:76 http://localhost:9999/debian/ unstable/main autopoint all 0.19.3-2 [413 kB] Get:77 http://localhost:9999/debian/ unstable/main gettext amd64 0.19.3-2 [1240 kB] Get:78 http://localhost:9999/debian/ unstable/main intltool-debian all 0.35.0+20060710.1 [30.8 kB] Get:79 http://localhost:9999/debian/ unstable/main po-debconf all 1.0.16+nmu3 [220 kB] Get:80 http://localhost:9999/debian/ unstable/main debhelper all 9.20150101 [813 kB] Get:81 http://localhost:9999/debian/ unstable/main libtool all 2.4.2-1.11 [190 kB] Get:82 http://localhost:9999/debian/ unstable/main dh-autoreconf all 10 [15.2 kB] Get:83 http://localhost:9999/debian/ unstable/main libgfortran-4.9-dev amd64 4.9.2-10 [281 kB] Get:84 http://localhost:9999/debian/ unstable/main gfortran-4.9 amd64 4.9.2-10 [5465 kB] Get:85 http://localhost:9999/debian/ unstable/main gfortran amd64 4:4.9.2-2 [1292 B] Get:86 http://localhost:9999/debian/ unstable/main libblas-common amd64 1.2.20110419-10 [8496 B] Get:87 http://localhost:9999/debian/ unstable/main libblas3 amd64 1.2.20110419-10 [167 kB] Get:88 http://localhost:9999/debian/ unstable/main libblas-dev amd64 1.2.20110419-10 [163 kB] Get:89 http://localhost:9999/debian/ unstable/main libjbig2dec0 amd64 0.11+20120125-1 [51.8 kB] Get:90 http://localhost:9999/debian/ unstable/main libgs9-common all 9.06~dfsg-2 [1979 kB] Get:91 http://localhost:9999/debian/ unstable/main libgs9 amd64 9.06~dfsg-2 [1914 kB] Get:92 http://localhost:9999/debian/ unstable/main libint1 amd64 1.1.5-1 [1110 kB] Get:93 http://localhost:9999/debian/ unstable/main libint-dev amd64 1.1.5-1 [1512 kB] Get:94 http://localhost:9999/debian/ unstable/main libkpathsea6 amd64 2014.20140926.35254-6 [154 kB] Get:95 http://localhost:9999/debian/ unstable/main liblapack3 amd64 3.5.0-4 [1852 kB] Get:96 http://localhost:9999/debian/ unstable/main liblapack-dev amd64 3.5.0-4 [1884 kB] Get:97 http://localhost:9999/debian/ unstable/main libpaper-utils amd64 1.1.24+nmu4 [17.5 kB] Get:98 http://localhost:9999/debian/ unstable/main libpotrace0 amd64 1.11-2 [24.4 kB] Get:99 http://localhost:9999/debian/ unstable/main libptexenc1 amd64 2014.20140926.35254-6 [54.1 kB] Get:100 http://localhost:9999/debian/ unstable/main libsynctex1 amd64 2014.20140926.35254-6 [61.1 kB] Get:101 http://localhost:9999/debian/ unstable/main tex-common all 5.03 [625 kB] Get:102 http://localhost:9999/debian/ unstable/main xdg-utils all 1.1.0~rc1+git20111210-7.4 [65.0 kB] Get:103 http://localhost:9999/debian/ unstable/main texlive-binaries amd64 2014.20140926.35254-6 [6782 kB] Get:104 http://localhost:9999/debian/ unstable/main texlive-base all 2014.20141024-2 [17.7 MB] Get:105 http://localhost:9999/debian/ unstable/main texlive-latex-base all 2014.20141024-2 [858 kB] Get:106 http://localhost:9999/debian/ unstable/main texlive-latex-recommended all 2014.20141024-2 [7630 kB] Get:107 http://localhost:9999/debian/ unstable/main byacc amd64 20140715-1 [79.5 kB] Extracting templates from packages: 27% Extracting templates from packages: 55% Extracting templates from packages: 83% Extracting templates from packages: 100% Preconfiguring packages ... Fetched 81.0 MB in 3s (23.1 MB/s) Selecting previously unselected package libpipeline1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 12200 files and directories currently installed.) Preparing to unpack .../libpipeline1_1.4.0-1_amd64.deb ... Unpacking libpipeline1:amd64 (1.4.0-1) ... Selecting previously unselected package groff-base. Preparing to unpack .../groff-base_1.22.3-1_amd64.deb ... Unpacking groff-base (1.22.3-1) ... 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Setting up libnettle4:amd64 (2.7.1-5) ... Setting up libhogweed2:amd64 (2.7.1-5) ... Setting up libp11-kit0:amd64 (0.20.7-1) ... Setting up libtasn1-6:amd64 (4.2-2) ... Setting up libgnutls-deb0-28:amd64 (3.3.8-6) ... Setting up libkeyutils1:amd64 (1.5.9-5+b1) ... Setting up libkrb5support0:amd64 (1.12.1+dfsg-19) ... Setting up libk5crypto3:amd64 (1.12.1+dfsg-19) ... Setting up libkrb5-3:amd64 (1.12.1+dfsg-19) ... Setting up libgssapi-krb5-2:amd64 (1.12.1+dfsg-19) ... Setting up libidn11:amd64 (1.29-1+b2) ... Setting up libmagic1:amd64 (1:5.22+15-2) ... Setting up libicu52:amd64 (52.1-8) ... Setting up libxml2:amd64 (2.9.2+dfsg1-3) ... Setting up libsigsegv2:amd64 (2.10-4+b1) ... Setting up m4 (1.4.17-4) ... Setting up libfl-dev:amd64 (2.5.39-8+b1) ... Setting up flex (2.5.39-8+b1) ... Setting up libavahi-common-data:amd64 (0.6.31-4+b2) ... Setting up libavahi-common3:amd64 (0.6.31-4+b2) ... Setting up libdbus-1-3:amd64 (1.8.16-1) ... Setting up libavahi-client3:amd64 (0.6.31-4+b2) ... Setting up libglib2.0-0:amd64 (2.42.1-1) ... No schema files found: doing nothing. Setting up libcroco3:amd64 (0.6.8-3+b1) ... Setting up libcups2:amd64 (1.7.5-11) ... Setting up libjpeg62-turbo:amd64 (1:1.3.1-12) ... Setting up libpng12-0:amd64 (1.2.50-2+b2) ... Setting up libjbig0:amd64 (2.1-3.1) ... Setting up libtiff5:amd64 (4.0.3-12.3) ... Setting up libexpat1:amd64 (2.1.0-6+b3) ... Setting up libfreetype6:amd64 (2.5.2-4) ... Setting up ucf (3.0030) ... Setting up fonts-dejavu-core (2.34-1) ... Setting up fontconfig-config (2.11.0-6.3) ... Setting up libfontconfig1:amd64 (2.11.0-6.3) ... Setting up libgfortran3:amd64 (4.9.2-10) ... Setting up libgraphite2-3:amd64 (1.2.4-3) ... Setting up libharfbuzz0b:amd64 (0.9.35-2) ... Setting up libharfbuzz-icu0:amd64 (0.9.35-2) ... Setting up x11-common (1:7.7+7) ... update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults All runlevel operations denied by policy invoke-rc.d: policy-rc.d denied execution of start. Setting up libice6:amd64 (2:1.0.9-1+b1) ... Setting up libijs-0.35:amd64 (0.35-10) ... Setting up libjasper1:amd64 (1.900.1-debian1-2.4) ... Setting up liblcms2-2:amd64 (2.6-3+b3) ... Setting up libpaper1:amd64 (1.1.24+nmu4) ... Creating config file /etc/papersize with new version Setting up libpixman-1-0:amd64 (0.32.6-3) ... Setting up libopenjpeg5:amd64 (1:1.5.2-3) ... Setting up libpoppler46:amd64 (0.26.5-2) ... Setting up libsm6:amd64 (2:1.2.2-1+b1) ... Setting up libunistring0:amd64 (0.9.3-5.2+b1) ... Setting up libxau6:amd64 (1:1.0.8-1) ... Setting up libxdmcp6:amd64 (1:1.1.1-1+b1) ... Setting up libxcb1:amd64 (1.10-3+b1) ... Setting up libx11-data (2:1.6.2-3) ... Setting up libx11-6:amd64 (2:1.6.2-3) ... Setting up libxext6:amd64 (2:1.3.3-1) ... Setting up libxt6:amd64 (1:1.1.4-1+b1) ... Setting up libxmu6:amd64 (2:1.1.2-1) ... Setting up libxpm4:amd64 (1:3.5.11-1+b1) ... Setting up libxaw7:amd64 (2:1.0.12-2+b1) ... Setting up libxi6:amd64 (2:1.7.4-1+b2) ... Setting up libzzip-0-13:amd64 (0.13.62-3) ... Setting up poppler-data (0.4.7-1) ... Setting up file (1:5.22+15-2) ... Setting up gettext-base (0.19.3-2) ... Setting up autoconf (2.69-8) ... Setting up autotools-dev (20140911.1) ... Setting up automake (1:1.14.1-4) ... update-alternatives: using /usr/bin/automake-1.14 to provide /usr/bin/automake (automake) in auto mode Setting up autopoint (0.19.3-2) ... Setting up gettext (0.19.3-2) ... Setting up intltool-debian (0.35.0+20060710.1) ... Setting up po-debconf (1.0.16+nmu3) ... Setting up debhelper (9.20150101) ... Setting up libtool (2.4.2-1.11) ... Setting up dh-autoreconf (10) ... Setting up libgfortran-4.9-dev:amd64 (4.9.2-10) ... Setting up gfortran-4.9 (4.9.2-10) ... Setting up gfortran (4:4.9.2-2) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode Setting up libblas-common (1.2.20110419-10) ... Setting up libblas3 (1.2.20110419-10) ... update-alternatives: using /usr/lib/libblas/libblas.so.3 to provide /usr/lib/libblas.so.3 (libblas.so.3) in auto mode Setting up libblas-dev (1.2.20110419-10) ... update-alternatives: using /usr/lib/libblas/libblas.so to provide /usr/lib/libblas.so (libblas.so) in auto mode Setting up libjbig2dec0 (0.11+20120125-1) ... Setting up libgs9-common (9.06~dfsg-2) ... Setting up libint1 (1.1.5-1) ... Setting up libint-dev (1.1.5-1) ... Setting up libkpathsea6 (2014.20140926.35254-6) ... Setting up liblapack3 (3.5.0-4) ... update-alternatives: using /usr/lib/lapack/liblapack.so.3 to provide /usr/lib/liblapack.so.3 (liblapack.so.3) in auto mode Setting up liblapack-dev (3.5.0-4) ... update-alternatives: using /usr/lib/lapack/liblapack.so to provide /usr/lib/liblapack.so (liblapack.so) in auto mode Setting up libpaper-utils (1.1.24+nmu4) ... Setting up libpotrace0 (1.11-2) ... Setting up libptexenc1 (2014.20140926.35254-6) ... Setting up libsynctex1 (2014.20140926.35254-6) ... Setting up tex-common (5.03) ... Setting up xdg-utils (1.1.0~rc1+git20111210-7.4) ... Setting up byacc (20140715-1) ... update-alternatives: using /usr/bin/byacc to provide /usr/bin/yacc (yacc) in auto mode Setting up libcupsimage2:amd64 (1.7.5-11) ... Setting up libcupsfilters1:amd64 (1.0.61-5) ... Setting up libgs9 (9.06~dfsg-2) ... Setting up texlive-binaries (2014.20140926.35254-6) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Building format(s) --refresh. This may take some time... done. Setting up texlive-base (2014.20141024-2) ... /usr/bin/tl-paper: setting paper size for dvips to a4. /usr/bin/tl-paper: setting paper size for dvipdfmx to a4. /usr/bin/tl-paper: setting paper size for xdvi to a4. /usr/bin/tl-paper: setting paper size for pdftex to a4. Running mktexlsr. This may take some time... done. Building format(s) --all. This may take some time... done. Processing triggers for tex-common (5.03) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Setting up texlive-latex-base (2014.20141024-2) ... Running mktexlsr. This may take some time... done. Building format(s) --all --cnffile /etc/texmf/fmt.d/10texlive-latex-base.cnf. This may take some time... done. Processing triggers for tex-common (5.03) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Setting up texlive-latex-recommended (2014.20141024-2) ... Processing triggers for tex-common (5.03) ... Running mktexlsr. This may take some time... done. Setting up sbuild-build-depends-psicode-dummy (0.invalid.0) ... Processing triggers for libc-bin (2.19-17) ... ┌──────────────────────────────────────────────────────────────────────────────┐ │ Build environment │ └──────────────────────────────────────────────────────────────────────────────┘ Kernel: Linux 3.2.0-4-amd64 amd64 (x86_64) Toolchain package versions: binutils_2.25-5 dpkg-dev_1.17.24 g++-4.9_4.9.2-10 gcc-4.9_4.9.2-10 libc6-dev_2.19-17 libstdc++-4.9-dev_4.9.2-10 libstdc++6_4.9.2-10 linux-libc-dev_3.16.7-ckt7-1 Package versions: acl_2.2.52-2 adduser_3.113+nmu3 apt_1.0.9.7 apt-utils_1.0.9.7 autoconf_2.69-8 automake_1:1.14.1-4 autopoint_0.19.3-2 autotools-dev_20140911.1 base-files_8 base-passwd_3.5.37 bash_4.3-12 binutils_2.25-5 bsdmainutils_9.0.6 bsdutils_1:2.25.2-5 build-essential_11.7 byacc_20140715-1 bzip2_1.0.6-7+b2 clang-3.6_1:3.6-2 coreutils_8.23-4 cpp_4:4.9.2-2 cpp-4.9_4.9.2-10 dash_0.5.7-4+b1 debconf_1.5.56 debfoster_2.7-2 debhelper_9.20150101 debian-archive-keyring_2014.3 debianutils_4.4+b1 dh-autoreconf_10 diffutils_1:3.3-1+b1 dmsetup_2:1.02.90-2.1 dpkg_1.17.24 dpkg-dev_1.17.24 e2fslibs_1.42.12-1.1 e2fsprogs_1.42.12-1.1 fakeroot_1.20.2-1 file_1:5.22+15-2 findutils_4.4.2-9+b1 flex_2.5.39-8+b1 fontconfig-config_2.11.0-6.3 fonts-dejavu-core_2.34-1 g++_4:4.9.2-2 g++-4.9_4.9.2-10 gcc_4:4.9.2-2 gcc-4.9_4.9.2-10 gcc-4.9-base_4.9.2-10 gettext_0.19.3-2 gettext-base_0.19.3-2 gfortran_4:4.9.2-2 gfortran-4.9_4.9.2-10 gnupg_1.4.18-7 gpgv_1.4.18-7 grep_2.20-4.1 groff-base_1.22.3-1 gzip_1.6-4 hostname_3.15 init_1.22 initscripts_2.88dsf-58 insserv_1.14.0-5 intltool-debian_0.35.0+20060710.1 less_458-3 libacl1_2.2.52-2 libapt-inst1.5_1.0.9.7 libapt-pkg4.12_1.0.9.7 libasan1_4.9.2-10 libasprintf0c2_0.19.3-2 libatomic1_4.9.2-10 libattr1_1:2.4.47-2 libaudit-common_1:2.4-1 libaudit1_1:2.4-1+b1 libavahi-client3_0.6.31-4+b2 libavahi-common-data_0.6.31-4+b2 libavahi-common3_0.6.31-4+b2 libblas-common_1.2.20110419-10 libblas-dev_1.2.20110419-10 libblas3_1.2.20110419-10 libblkid1_2.25.2-5 libbsd0_0.7.0-2 libbz2-1.0_1.0.6-7+b2 libc-bin_2.19-17 libc-dev-bin_2.19-17 libc6_2.19-17 libc6-dev_2.19-17 libcap2_1:2.24-7 libcap2-bin_1:2.24-7 libcilkrts5_4.9.2-10 libclang-common-3.6-dev_1:3.6-2 libclang1-3.6_1:3.6-2 libcloog-isl4_0.18.2-1+b2 libcomerr2_1.42.12-1.1 libcroco3_0.6.8-3+b1 libcryptsetup4_2:1.6.6-5 libcups2_1.7.5-11 libcupsfilters1_1.0.61-5 libcupsimage2_1.7.5-11 libdb5.3_5.3.28-9 libdbus-1-3_1.8.16-1 libdebconfclient0_0.192 libdevmapper1.02.1_2:1.02.90-2.1 libdpkg-perl_1.17.24 libedit2_3.1-20140620-2 libexpat1_2.1.0-6+b3 libfakeroot_1.20.2-1 libffi6_3.1-2+b2 libfl-dev_2.5.39-8+b1 libfontconfig1_2.11.0-6.3 libfreetype6_2.5.2-4 libgc1c2_1:7.2d-6.4 libgcc-4.9-dev_4.9.2-10 libgcc1_1:4.9.2-10 libgcrypt20_1.6.3-2 libgdbm3_1.8.3-13.1 libgfortran-4.9-dev_4.9.2-10 libgfortran3_4.9.2-10 libglib2.0-0_2.42.1-1 libgmp10_2:6.0.0+dfsg-6 libgnutls-deb0-28_3.3.8-6 libgomp1_4.9.2-10 libgpg-error0_1.17-3 libgraphite2-3_1.2.4-3 libgs9_9.06~dfsg-2 libgs9-common_9.06~dfsg-2 libgssapi-krb5-2_1.12.1+dfsg-19 libharfbuzz-icu0_0.9.35-2 libharfbuzz0b_0.9.35-2 libhogweed2_2.7.1-5 libice6_2:1.0.9-1+b1 libicu52_52.1-8 libidn11_1.29-1+b2 libijs-0.35_0.35-10 libint-dev_1.1.5-1 libint1_1.1.5-1 libisl10_0.12.2-2 libitm1_4.9.2-10 libjasper1_1.900.1-debian1-2.4 libjbig0_2.1-3.1 libjbig2dec0_0.11+20120125-1 libjpeg62-turbo_1:1.3.1-12 libk5crypto3_1.12.1+dfsg-19 libkeyutils1_1.5.9-5+b1 libkmod2_20-1 libkpathsea6_2014.20140926.35254-6 libkrb5-3_1.12.1+dfsg-19 libkrb5support0_1.12.1+dfsg-19 liblapack-dev_3.5.0-4 liblapack3_3.5.0-4 liblcms2-2_2.6-3+b3 libllvm3.6_1:3.6-2 liblsan0_4.9.2-10 liblzma5_5.1.1alpha+20120614-2+b3 libmagic1_1:5.22+15-2 libmount1_2.25.2-5 libmpc3_1.0.3-1 libmpfr4_3.1.2-3 libncurses5_5.9+20140913-1+b1 libncursesw5_5.9+20140913-1+b1 libnettle4_2.7.1-5 libobjc-4.9-dev_4.9.2-10 libobjc4_4.9.2-10 libopenjpeg5_1:1.5.2-3 libp11-kit0_0.20.7-1 libpam-modules_1.1.8-3.1 libpam-modules-bin_1.1.8-3.1 libpam-runtime_1.1.8-3.1 libpam0g_1.1.8-3.1 libpaper-utils_1.1.24+nmu4 libpaper1_1.1.24+nmu4 libpcre3_2:8.35-3.3 libpipeline1_1.4.0-1 libpixman-1-0_0.32.6-3 libpng12-0_1.2.50-2+b2 libpoppler46_0.26.5-2 libpotrace0_1.11-2 libprocps3_2:3.3.9-9 libptexenc1_2014.20140926.35254-6 libquadmath0_4.9.2-10 libreadline6_6.3-8+b3 libselinux1_2.3-2 libsemanage-common_2.3-1 libsemanage1_2.3-1+b1 libsepol1_2.3-2 libsigsegv2_2.10-4+b1 libslang2_2.3.0-2 libsm6_2:1.2.2-1+b1 libsmartcols1_2.25.2-5 libss2_1.42.12-1.1 libstdc++-4.9-dev_4.9.2-10 libstdc++6_4.9.2-10 libsynctex1_2014.20140926.35254-6 libsystemd0_215-12 libtasn1-6_4.2-2 libtiff5_4.0.3-12.3 libtimedate-perl_2.3000-2 libtinfo5_5.9+20140913-1+b1 libtool_2.4.2-1.11 libtsan0_4.9.2-10 libubsan0_4.9.2-10 libudev1_215-12 libunistring0_0.9.3-5.2+b1 libusb-0.1-4_2:0.1.12-25 libustr-1.0-1_1.0.4-3+b2 libuuid1_2.25.2-5 libx11-6_2:1.6.2-3 libx11-data_2:1.6.2-3 libxau6_1:1.0.8-1 libxaw7_2:1.0.12-2+b1 libxcb1_1.10-3+b1 libxdmcp6_1:1.1.1-1+b1 libxext6_2:1.3.3-1 libxi6_2:1.7.4-1+b2 libxml2_2.9.2+dfsg1-3 libxmu6_2:1.1.2-1 libxpm4_1:3.5.11-1+b1 libxt6_1:1.1.4-1+b1 libzzip-0-13_0.13.62-3 linux-libc-dev_3.16.7-ckt7-1 login_1:4.2-3 lsb-base_4.1+Debian13+nmu1 m4_1.4.17-4 make_4.0-8.1 man-db_2.7.0.2-5 mawk_1.3.3-17 mount_2.25.2-5 multiarch-support_2.19-17 ncurses-base_5.9+20140913-1 ncurses-bin_5.9+20140913-1+b1 nvi_1.81.6-11+b1 passwd_1:4.2-3 patch_2.7.5-1 perl_5.20.2-2 perl-base_5.20.2-2 perl-modules_5.20.2-2 po-debconf_1.0.16+nmu3 poppler-data_0.4.7-1 procps_2:3.3.9-9 readline-common_6.3-8 sbuild-build-depends-core-dummy_0.invalid.0 sbuild-build-depends-psicode-dummy_0.invalid.0 sed_4.2.2-4+b1 sensible-utils_0.0.9 startpar_0.59-3 sudo_1.8.12-1 systemd_215-12 systemd-sysv_215-12 sysv-rc_2.88dsf-58 sysvinit-utils_2.88dsf-58 tar_1.27.1-2+b1 tex-common_5.03 texlive-base_2014.20141024-2 texlive-binaries_2014.20140926.35254-6 texlive-latex-base_2014.20141024-2 texlive-latex-recommended_2014.20141024-2 tzdata_2015b-1 ucf_3.0030 udev_215-12 util-linux_2.25.2-5 x11-common_1:7.7+7 xdg-utils_1.1.0~rc1+git20111210-7.4 xz-utils_5.1.1alpha+20120614-2+b3 zlib1g_1:1.2.8.dfsg-2+b1 ┌──────────────────────────────────────────────────────────────────────────────┐ │ Build │ └──────────────────────────────────────────────────────────────────────────────┘ Unpack source ───────────── gpgv: keyblock resource `/sbuild-nonexistent/.gnupg/trustedkeys.gpg': file open error gpgv: Signature made Wed Aug 7 21:02:51 2013 UTC using DSA key ID 088F6B8C gpgv: Can't check signature: public key not found dpkg-source: warning: failed to verify signature on ./psicode_3.4.0-5.dsc dpkg-source: info: extracting psicode in psicode-3.4.0 dpkg-source: info: unpacking psicode_3.4.0.orig.tar.gz dpkg-source: info: unpacking psicode_3.4.0-5.debian.tar.gz dpkg-source: info: applying 01_DESTDIR.patch dpkg-source: info: applying 07_464867_move_executables.patch dpkg-source: info: applying 08_525758_ftbfs_with_gcc44.patch dpkg-source: info: applying 09_system_libint.patch dpkg-source: info: applying 10_makerules_doc.patch dpkg-source: info: applying 11_testsuite.patch dpkg-source: info: applying 12_613088_fix_manpage.patch dpkg-source: info: applying 13_parallel-make.patch dpkg-source: info: applying 14_fix_typos.patch Check disc space ──────────────── Sufficient free space for build User Environment ──────────────── DEB_BUILD_OPTIONS=parallel=10 HOME=/sbuild-nonexistent LOGNAME=user PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games SCHROOT_ALIAS_NAME=unstable-amd64-sbuild SCHROOT_CHROOT_NAME=unstable-amd64-sbuild SCHROOT_COMMAND=env SCHROOT_GID=1001 SCHROOT_GROUP=user SCHROOT_SESSION_ID=unstable-amd64-sbuild-968919ba-4f00-49eb-8d3e-5b39578c7b9a SCHROOT_UID=1001 SCHROOT_USER=user SHELL=/bin/sh USER=user dpkg-buildpackage ───────────────── dpkg-buildpackage: source package psicode dpkg-buildpackage: source version 3.4.0-5 dpkg-buildpackage: source distribution unstable dpkg-buildpackage: source changed by Debichem Team dpkg-source --before-build psicode-3.4.0 dpkg-buildpackage: host architecture amd64 fakeroot debian/rules clean dh clean --with autotools_dev --parallel dh_testdir -O--parallel debian/rules override_dh_auto_clean make[1]: Entering directory '/«PKGBUILDDIR»' dh_auto_clean (cd tests; /usr/bin/make quicktestsclean) make[2]: *** No rule to make target 'quicktestsclean'. Stop. make[2]: Entering directory '/«PKGBUILDDIR»/tests' make[2]: Leaving directory '/«PKGBUILDDIR»/tests' make[1]: [override_dh_auto_clean] Error 2 (ignored) debian/rules:12: recipe for target 'override_dh_auto_clean' failed (cd doc/userman; /usr/bin/make realclean) make[2]: *** No rule to make target 'realclean'. Stop. make[2]: Entering directory '/«PKGBUILDDIR»/doc/userman' make[2]: Leaving directory '/«PKGBUILDDIR»/doc/userman' make[1]: [override_dh_auto_clean] Error 2 (ignored) debian/rules:12: recipe for target 'override_dh_auto_clean' failed find /«PKGBUILDDIR» \( -name Makefile -o -name MakeVars -o -name MakeRules -o -name "*_config.h" \) -delete (cd doc; rm -f doxygen/doxygen.cfg macros.tex progman/svn.eps userman/prsty.bst) (cd tests; rm -f runtest.pl psi_start/psi_start.pl uhf-stab/uhf-stab.pl rhf-stab/rhf-stab.pl rohf-stab/rohf-stab.pl) (cd include; rm -f psiconfig.h chkpt_params.h) rm -f lib/*.a a.out config.* rm -f -r tmp-scratch make[1]: Leaving directory '/«PKGBUILDDIR»' dh_autotools-dev_restoreconfig -O--parallel dh_clean -O--parallel debian/rules build-arch dh build-arch --with autotools_dev --parallel dh_testdir -a -O--parallel dh_autotools-dev_updateconfig -a -O--parallel debian/rules override_dh_auto_configure make[1]: Entering directory '/«PKGBUILDDIR»' dh_auto_configure -- --bindir=/usr/lib/psi --docdir=/usr/share/doc/psi3 checking build system type... x86_64-pc-linux-gnu checking host system type... x86_64-pc-linux-gnu checking target system type... x86_64-pc-linux-gnu checking whether make sets $(MAKE)... yes checking for gcc... gcc checking for C compiler default output file name... a.out checking whether the C compiler works... yes checking whether we are cross compiling... no checking for suffix of executables... checking for suffix of object files... o checking whether we are using the GNU C compiler... yes checking whether gcc accepts -g... yes checking for gcc option to accept ISO C89... none needed checking for g++... g++ checking whether we are using the GNU C++ compiler... yes checking whether g++ accepts -g... yes checking for g77... no checking for f77... f77 checking whether we are using the GNU Fortran 77 compiler... yes checking whether f77 accepts -g... yes checking if fortran compiler works... yes checking fortran symbols... lowercase with underscore checking for ranlib... ranlib checking how to run the C preprocessor... gcc -E checking how to run the C++ preprocessor... g++ -E checking for flex... flex checking for yywrap in -lfl... yes checking lex output file root... lex.yy checking whether yytext is a pointer... no checking for bison... no checking for byacc... byacc checking for a BSD-compatible install... /usr/bin/install -c checking whether ln -s works... yes checking for ar... ar checking for perl... perl checking for latex... latex checking for latex2html... no checking for dvips... dvips checking for bibtex... bibtex checking for doxygen... no checking for dot... NO checking how to get verbose linking output from f77... -v checking for Fortran 77 libraries of f77... -L/usr/lib/gcc/x86_64-linux-gnu/4.9 -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../.. -lgfortran -lm -lgcc_s -lquadmath checking for exit in -lc... yes checking for dgemm_ in -lessl... no checking for dgemm_ in -lscs... no checking for dgemm_ in -lgoto... no checking for dgemm_ in -lf77blas... no checking for dgemm_ in -lmkl... no checking for dgemm_ in -lblas... yes BLAS library is -lblas checking for dgeev_... no checking for dgeev_ in -llapack... yes LAPACK library is -llapack checking for grep that handles long lines and -e... /bin/grep checking for egrep... /bin/grep -E checking for ANSI C header files... yes checking for sys/types.h... yes checking for sys/stat.h... yes checking for stdlib.h... yes checking for string.h... yes checking for memory.h... yes checking for strings.h... yes checking for inttypes.h... yes checking for stdint.h... yes checking for unistd.h... yes checking errno.h usability... yes checking errno.h presence... yes checking for errno.h... yes checking fcntl.h usability... yes checking fcntl.h presence... yes checking for fcntl.h... yes checking for unistd.h... (cached) yes checking for stdint.h... (cached) yes checking for sys/types.h... (cached) yes checking sys/times.h usability... yes checking sys/times.h presence... yes checking for sys/times.h... yes checking sys/param.h usability... yes checking sys/param.h presence... yes checking for sys/param.h... yes checking for cmath... yes checking for cstdio... yes checking for cstdlib... yes checking for cstring... yes checking for cstddef... yes checking ruby.h usability... no checking ruby.h presence... no checking for ruby.h... no checking whether putenv is declared... yes checking for putenv... yes checking whether setenv is declared... yes checking for setenv... yes checking for isinf in -lm... yes ------------------------------------------------------------------------------- C++ optimization flags : -O3 -m64 extra preprocessor defines : -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE debugging C++ compiler flags : misc C++ compiler flags : ------------------------------------------------------------------------------- configure: creating ./config.status config.status: creating include/Makefile config.status: creating include/chkpt_params.h config.status: creating Makefile config.status: creating lib/Makefile config.status: creating lib/ruby/Makefile config.status: creating src/Makefile config.status: creating src/lib/Makefile config.status: creating src/lib/MakeRules config.status: creating src/lib/MakeVars config.status: creating src/util/Makefile config.status: creating src/util/MakeRules config.status: creating src/util/MakeVars config.status: creating src/bin/Makefile config.status: creating src/bin/MakeRules config.status: creating src/bin/MakeVars config.status: creating doc/MakeVars config.status: creating doc/MakeRules config.status: creating doc/Makefile config.status: creating doc/macros.tex config.status: creating doc/progman/svn.eps config.status: creating doc/installation/Makefile config.status: creating doc/progman/Makefile config.status: creating doc/userman/Makefile config.status: creating doc/userman/prsty.bst config.status: creating doc/doxygen/Makefile config.status: creating doc/doxygen/doxygen.cfg config.status: creating src/lib/libdpd/Makefile config.status: creating src/lib/libiwl/Makefile config.status: creating src/lib/libpsio/Makefile config.status: creating src/lib/libqt/Makefile config.status: creating src/lib/libbasis/Makefile config.status: creating src/lib/libciomr/Makefile config.status: creating src/lib/libipv1/Makefile config.status: creating src/lib/libchkpt/Makefile config.status: creating src/lib/libderiv/Makefile config.status: creating src/lib/libderiv/MakeVars config.status: creating src/lib/libderiv/libderiv_config.h config.status: creating src/lib/libint/Makefile config.status: creating src/lib/libint/MakeVars config.status: creating src/lib/libint/libint_config.h config.status: creating src/lib/libr12/Makefile config.status: creating src/lib/libr12/MakeVars config.status: creating src/lib/libr12/libr12_config.h config.status: creating src/lib/libutil/Makefile config.status: creating src/lib/liboptions/Makefile config.status: creating src/lib/libmoinfo/Makefile config.status: creating src/lib/libmints/Makefile config.status: creating src/util/tocprint/Makefile config.status: creating src/util/psi2molden/Makefile config.status: creating src/bin/cphf/Makefile config.status: creating src/bin/psi3/Makefile config.status: creating src/bin/ccdensity/Makefile config.status: creating src/bin/ccenergy/Makefile config.status: creating src/bin/cchbar/Makefile config.status: creating src/bin/cclambda/Makefile config.status: creating src/bin/ccsort/Makefile config.status: creating src/bin/cctriples/Makefile config.status: creating src/bin/cceom/Makefile config.status: creating src/bin/ccresponse/Makefile config.status: creating src/bin/cints/Makefile config.status: creating src/bin/cis/Makefile config.status: creating src/bin/clag/Makefile config.status: creating src/bin/cscf/Makefile config.status: creating src/bin/detci/Makefile config.status: creating src/bin/detcas/Makefile config.status: creating src/bin/detcasman/Makefile config.status: creating src/bin/extrema/Makefile config.status: creating src/bin/geom/Makefile config.status: creating src/bin/input/Makefile config.status: creating src/bin/intder/Makefile config.status: creating src/bin/mcscf/Makefile config.status: creating src/bin/mp2/Makefile config.status: creating src/bin/mp2r12/Makefile config.status: creating src/bin/oeprop/Makefile config.status: creating src/bin/optking/Makefile config.status: creating src/bin/psiclean/Makefile config.status: creating src/bin/transqt/Makefile config.status: creating src/bin/transqt2/Makefile config.status: creating src/bin/mvo/Makefile config.status: creating src/bin/dboc/Makefile config.status: creating src/bin/cusp/Makefile config.status: creating src/bin/mocube/Makefile config.status: creating src/bin/localize/Makefile config.status: creating src/bin/stable/Makefile config.status: creating src/bin/response/Makefile config.status: creating src/bin/psirb/Makefile config.status: creating src/bin/psimrcc/Makefile config.status: creating src/bin/nonbonded/Makefile config.status: creating tests/Makefile config.status: creating tests/MakeVars config.status: creating tests/MakeRules config.status: creating tests/runtest.pl config.status: creating tests/scf-opt/Makefile config.status: creating tests/scf-opt-fragments/Makefile config.status: creating tests/mp2-opt-fragments/Makefile config.status: creating tests/scf-opt2/Makefile config.status: creating tests/scf-opt3/Makefile config.status: creating tests/scf-opt4/Makefile config.status: creating tests/scf-opt5/Makefile config.status: creating tests/scf-opt6/Makefile config.status: creating tests/scf-opt7/Makefile config.status: creating tests/scf-opt9/Makefile config.status: creating tests/scf-opt10/Makefile config.status: creating tests/scf-opt11/Makefile config.status: creating tests/scf-opt12/Makefile config.status: creating tests/scf-opt-numer/Makefile config.status: creating tests/scf-opt2-numer/Makefile config.status: creating tests/scf-freq/Makefile config.status: creating tests/scf-freq-first-3/Makefile config.status: creating tests/scf-freq-first-3a/Makefile config.status: creating tests/scf-freq-first-5/Makefile config.status: creating tests/scf-freq-first-5a/Makefile config.status: creating tests/scf-freq-none-3/Makefile config.status: creating tests/scf-freq-none-5/Makefile config.status: creating tests/scf-symm-fc-numer/Makefile config.status: creating tests/scf-fc-numer/Makefile config.status: creating tests/scf-polar/Makefile config.status: creating tests/rhf-oeprop/Makefile config.status: creating tests/rhf-stab/Makefile config.status: creating tests/rhf-stab/rhf-stab.pl config.status: creating tests/uhf-stab/Makefile config.status: creating tests/uhf-stab/uhf-stab.pl config.status: creating tests/rohf-stab/Makefile config.status: creating tests/rohf-stab/rohf-stab.pl config.status: creating tests/cis-sp/Makefile config.status: creating tests/cisd-h2o+-0/Makefile config.status: creating tests/cisd-h2o+-1/Makefile config.status: creating tests/cisd-h2o+-2/Makefile config.status: creating tests/cisd-sp/Makefile config.status: creating tests/cisd-sp-2/Makefile config.status: creating tests/cisd-opt-numer/Makefile config.status: creating tests/fci-h2o/Makefile config.status: creating tests/fci-h2o-2/Makefile config.status: creating tests/fci-h2o-clpse/Makefile config.status: creating tests/fci-h2o-fzcv/Makefile config.status: creating tests/fci-dipole/Makefile config.status: creating tests/fci-trans/Makefile config.status: creating tests/casscf-sp/Makefile config.status: creating tests/casscf-sa-sp/Makefile config.status: creating tests/casscf-fzc-sp/Makefile config.status: creating tests/rasscf-sp/Makefile config.status: creating tests/casscf-opt-numer/Makefile config.status: creating tests/casscf-opt/Makefile config.status: creating tests/zaptn-nh2/Makefile config.status: creating tests/mp2-sp/Makefile config.status: creating tests/mp2-direct-sp/Makefile config.status: creating tests/mp2-oeprop/Makefile config.status: creating tests/mp2-scs/Makefile config.status: creating tests/cc1/Makefile config.status: creating tests/cc2/Makefile config.status: creating tests/cc3/Makefile config.status: creating tests/cc4/Makefile config.status: creating tests/cc5/Makefile config.status: creating tests/cc6/Makefile config.status: creating tests/cc7/Makefile config.status: creating tests/cc8/Makefile config.status: creating tests/cc8a/Makefile config.status: creating tests/cc9/Makefile config.status: creating tests/cc9a/Makefile config.status: creating tests/cc10/Makefile config.status: creating tests/cc11/Makefile config.status: creating tests/cc12/Makefile config.status: creating tests/cc13/Makefile 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tests/cc36/Makefile config.status: creating tests/cc37/Makefile config.status: creating tests/cc38/Makefile config.status: creating tests/cc39/Makefile config.status: creating tests/cc40/Makefile config.status: creating tests/cc41/Makefile config.status: creating tests/cc42/Makefile config.status: creating tests/cc43/Makefile config.status: creating tests/cc44/Makefile config.status: creating tests/cc45/Makefile config.status: creating tests/cc46/Makefile config.status: creating tests/cc47/Makefile config.status: creating tests/cc48/Makefile config.status: creating tests/cc49/Makefile config.status: creating tests/cc50/Makefile config.status: creating tests/psimrcc-sp1/Makefile config.status: creating tests/dboc-rhf1/Makefile config.status: creating tests/dboc-rohf1/Makefile config.status: creating tests/dboc-uhf1/Makefile config.status: creating tests/dboc-rcisd1/Makefile config.status: creating tests/dboc-rocisd1/Makefile config.status: creating tests/extrema-zmat/Makefile config.status: creating tests/extrema-deloc/Makefile config.status: creating tests/mcscf-rhf1/Makefile config.status: creating tests/mcscf-rohf1/Makefile config.status: creating tests/mcscf-twocon1/Makefile config.status: creating tests/mp2r12-sp1/Makefile config.status: creating tests/mp2-opt-numer/Makefile config.status: creating tests/mp2-opt/Makefile config.status: creating tests/rhf-lindep1/Makefile config.status: creating tests/rohf-lindep1/Makefile config.status: creating tests/uhf-lindep1/Makefile config.status: creating tests/psi_start/Makefile config.status: creating tests/psi_start/psi_start.pl config.status: creating tests/rb-scf-opt-numer/Makefile config.status: creating tests/rb-ccsd_t-sp/Makefile config.status: creating tests/rb-fci-h2o/Makefile config.status: creating tests/rb-ccsd-opt-grad/Makefile config.status: creating tests/scf-mvd-opt/Makefile config.status: creating tests/scf-mvd-opt-numer/Makefile config.status: creating tests/scf-mvd-opt-puream/Makefile config.status: creating tests/scf-mvd-opt-numer-puream/Makefile config.status: creating tests/scf+d-opt1/Makefile config.status: creating tests/scf+d-freq/Makefile config.status: creating src/bin/giao/Makefile config.status: creating tests/casscf-sp-reorder/Makefile config.status: creating src/samples/Makefile config.status: creating src/samples/MakeVars config.status: creating src/samples/MakeRules config.status: creating src/samples/mints/Makefile config.status: creating include/psiconfig.h configure: Unable to locate libruby-static.a will not link the psirb module. configure: Unable to locate ruby.h will not link the psirb module. make[1]: Leaving directory '/«PKGBUILDDIR»' debian/rules override_dh_auto_build make[1]: Entering directory '/«PKGBUILDDIR»' (cd doc/userman; /usr/bin/make) make[2]: Entering directory '/«PKGBUILDDIR»/doc/userman' echo /«PKGBUILDDIR»/doc/userman /«PKGBUILDDIR»/doc/userman TEXINPUTS=:/«PKGBUILDDIR»/doc/userman:/«PKGBUILDDIR»/doc/userman/..:..:; export TEXINPUTS; \ BIBINPUTS=:/«PKGBUILDDIR»/doc/userman:/«PKGBUILDDIR»/doc/userman/..:..:; export BIBINPUTS; \ latex userman.tex; bibtex userman; latex userman.tex; latex userman.tex This is pdfTeX, Version 3.14159265-2.6-1.40.15 (TeX Live 2015/dev/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2014/05/01> Babel <3.9l> and hyphenation patterns for 2 languages loaded. 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(/usr/share/texlive/texmf-dist/tex/latex/hyperref/hdvips.def (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pdfmark.def (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/rerunfilecheck.sty)))) No file userman.aux. (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/gettitlestring.sty)) Package hyperref Warning: Rerun to get /PageLabels entry. (/«PKGBUILDDIR»/doc/userman/../macros.tex) [1] [2] (./introduction.tex LaTeX Warning: Reference `tutorial' on page 3 undefined on input line 8. LaTeX Warning: Reference `input' on page 3 undefined on input line 9. (/«PKGBUILDDIR»/doc/userman/../reference.tex) LaTeX Warning: Reference `table:ports' on page 3 undefined on input line 49. LaTeX Warning: `h' float specifier changed to `ht'. LaTeX Warning: Reference `table:methods' on page 3 undefined on input line 75. [3] [4]) (./tutorial.tex LaTeX Warning: Reference `scratchfiles' on page 5 undefined on input line 11. 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LaTeX Warning: Reference `table:dunningbasis' on page 18 undefined on input lin e 474. LaTeX Warning: Reference `table:wachtersbasis' on page 18 undefined on input li ne 475. LaTeX Warning: Reference `table:ccbasis' on page 18 undefined on input line 475 . Overfull \hbox (37.62495pt too wide) in paragraph at lines 472--477 \OT1/cmtt/m/n/12 PSI3 \OT1/cmr/m/n/12 de-fault ba-sis sets are lo-cated in \OT1 /cmtt/m/n/12 pbasis.dat \OT1/cmr/m/n/12 which may be found by de-fault in \OT1/ cmtt/m/n/12 $psipath/share\OT1/cmr/m/n/12 . [18] [19] [20] [21] [22]) (./methods.tex [23]) (./scf.tex [24]) (./mp2.tex Overfull \hbox (11.20796pt too wide) in paragraph at lines 1--1 []\OT1/cmr/bx/n/14.4 Second-order M^^\ller-Plesset The-ory: MP2 and MP2-R12 met h- LaTeX Warning: Reference `table:mp2summary' on page 25 undefined on input line 25. LaTeX Warning: `h' float specifier changed to `ht'. [25] [26] Overfull \hbox (48.75769pt too wide) in paragraph at lines 100--109 \OT1/cmr/m/n/12 lel Quan-tum Chem-istry (MPQC) pack-age (see [][][][]). [27]) (./cc.tex LaTeX Warning: Reference `table:ccsummary' on page 28 undefined on input line 7 . [28] [29] Overfull \hbox (17.21397pt too wide) in paragraph at lines 109--117 \OT1/cmr/m/n/12 ments are deleted from the cache based on a pre-de-fined or-der of pri-or-ity. If \OT1/cmtt/m/n/12 CACHETYPE=LRU\OT1/cmr/m/n/12 , [30] [31]) (./detci.tex LaTeX Warning: Citation `Handy:1980' on page 32 undefined on input line 27. LaTeX Warning: Citation `Olsen:1988' on page 32 undefined on input line 29. [32] [33] LaTeX Warning: Reference `symm-spec' on page 34 undefined on input line 148. [34]) (./detcas.tex LaTeX Warning: Citation `Roos:1980' on page 35 undefined on input line 8. LaTeX Warning: Citation `Chaban:1997:88' on page 35 undefined on input line 16. LaTeX Warning: Citation `Pulay:1980' on page 35 undefined on input line 18. LaTeX Warning: Citation `Malmqvist:1990:RASSCF' on page 35 undefined on input l ine 20. [35] Overfull \hbox (33.15479pt too wide) in paragraph at lines 25--38 []\OT1/cmr/m/n/12 Inactive or-bitals in the MC-SCF may be spec-i-fied by the \O T1/cmtt/m/n/12 RESTRICTED[]DOCC \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 RESTRICTED []UOCC LaTeX Warning: Citation `Docken:1972:4928' on page 36 undefined on input line 4 9. LaTeX Warning: Citation `Ruedenberg:1979:1069' on page 36 undefined on input li ne 49. [36] [37]) (./opt.tex Overfull \hbox (11.14594pt too wide) in paragraph at lines 14--23 \OT1/cmr/m/n/12 the ge-om-e-try was pro-vided in the in-put. 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Overfull \hbox (35.63474pt too wide) in paragraph at lines 9--37 [] LaTeX Warning: `h' float specifier changed to `ht'. [42] [43] [44] [45] [46] Overfull \hbox (8.16876pt too wide) in paragraph at lines 333--341 []\OT1/cmr/m/n/12 3-D grids can be pro-duced in two for-mats: \OT1/cmtt/m/n/12 megapovplus \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 gausscube \OT1/cmr/m/n/12 (see \OT1/cmtt/m/n/12 GRID[]FORMAT\OT1/cmr/m/n/12 ). [47] Overfull \hbox (9.44324pt too wide) in paragraph at lines 343--347 \OT1/cmr/m/n/12 gOpen-Mol and sam-ples of gOpen-Mol out-put may be found at [][ ][][]. ) (./psi-driver.tex [48] [49]) (./additional-docs.tex) Overfull \hbox (31.30466pt too wide) in paragraph at lines 2--75 \OT1/cmr/m/n/12 age is avail-able in the [][][][]. For pro-gram-mers, the [][][ ][] (/«PKGBUILDDIR»/doc/userman/../reference.tex) [50] No file userman.bbl. [51] (./userman.aux (./macros.aux)) Package rerunfilecheck Warning: File `userman.out' has changed. (rerunfilecheck) Rerun to get outlines right (rerunfilecheck) or use package `bookmark'. LaTeX Warning: There were undefined references. LaTeX Warning: Label(s) may have changed. Rerun to get cross-references right. ) (see the transcript file for additional information) Output written on userman.dvi (51 pages, 176652 bytes). Transcript written on userman.log. This is BibTeX, Version 0.99d (TeX Live 2015/dev/Debian) The top-level auxiliary file: userman.aux A level-1 auxiliary file: macros.aux The style file: prsty.bst Database file #1: bibliography.bib This is pdfTeX, Version 3.14159265-2.6-1.40.15 (TeX Live 2015/dev/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2014/05/01> Babel <3.9l> and hyphenation patterns for 2 languages loaded. (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2014/09/29 v1.4h Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size12.clo)) (./html.sty (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/hobsub-hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/hobsub-generic.sty)) (/usr/share/texlive/texmf-dist/tex/latex/graphics/keyval.sty) (/usr/share/texlive/texmf-dist/tex/generic/ifxetex/ifxetex.sty) (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/auxhook.sty) (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/kvoptions.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pd1enc.def) (/usr/share/texlive/texmf-dist/tex/latex/latexconfig/hyperref.cfg) (/usr/share/texlive/texmf-dist/tex/latex/url/url.sty)) Package hyperref Message: Driver (default): hdvips. (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hdvips.def (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pdfmark.def (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/rerunfilecheck.sty)))) (./userman.aux (./macros.aux)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/gettitlestring.sty)) (./userman.out) (./userman.out) (/«PKGBUILDDIR»/doc/userman/../macros.tex) [1] (./userman.toc [2]) [3] (./introduction.tex (/«PKGBUILDDIR»/doc/userman/../reference.tex) LaTeX Warning: `h' float specifier changed to `ht'. [4] [5]) (./tutorial.tex [6] [7] [8] [9]) (./input.tex [10] (/usr/share/texlive/texmf-dist/tex/latex/base/omscmr.fd) Overfull \hbox (17.39906pt too wide) in paragraph at lines 13--15 []\OT1/cmr/m/n/12 string: A char-ac-ter se-quence sur-rounded by double-quotes. Ex-am-ple: \OT1/cmtt/m/n/12 basis = "cc-pVDZ" [11] [12] [13] [14] Overfull \hbox (0.12962pt too wide) in paragraph at lines 206--208 \OT1/cmr/m/n/12 It is also pos-si-ble to in-clude an in-ner set of paren-the-se s around each line con-tain-ing \OT1/cmtt/m/n/12 atomname1 [15] [16] [17] [18] Overfull \hbox (37.62495pt too wide) in paragraph at lines 472--477 \OT1/cmtt/m/n/12 PSI3 \OT1/cmr/m/n/12 de-fault ba-sis sets are lo-cated in \OT1 /cmtt/m/n/12 pbasis.dat \OT1/cmr/m/n/12 which may be found by de-fault in \OT1/ cmtt/m/n/12 $psipath/share\OT1/cmr/m/n/12 . [19] [20] [21] [22] [23]) (./methods.tex [24]) (./scf.tex [25]) (./mp2.tex Overfull \hbox (11.20796pt too wide) in paragraph at lines 1--1 []\OT1/cmr/bx/n/14.4 Second-order M^^\ller-Plesset The-ory: MP2 and MP2-R12 met h- LaTeX Warning: `h' float specifier changed to `ht'. [26] [27] Overfull \hbox (48.75769pt too wide) in paragraph at lines 100--109 \OT1/cmr/m/n/12 lel Quan-tum Chem-istry (MPQC) pack-age (see [][][][]). [28]) (./cc.tex [29] [30] Overfull \hbox (17.21397pt too wide) in paragraph at lines 109--117 \OT1/cmr/m/n/12 ments are deleted from the cache based on a pre-de-fined or-der of pri-or-ity. If \OT1/cmtt/m/n/12 CACHETYPE=LRU\OT1/cmr/m/n/12 , [31] [32]) (./detci.tex LaTeX Warning: Citation `Handy:1980' on page 33 undefined on input line 27. LaTeX Warning: Citation `Olsen:1988' on page 33 undefined on input line 29. [33] [34] [35]) (./detcas.tex LaTeX Warning: Citation `Roos:1980' on page 36 undefined on input line 8. LaTeX Warning: Citation `Chaban:1997:88' on page 36 undefined on input line 16. LaTeX Warning: Citation `Pulay:1980' on page 36 undefined on input line 18. LaTeX Warning: Citation `Malmqvist:1990:RASSCF' on page 36 undefined on input l ine 20. [36] Overfull \hbox (33.15479pt too wide) in paragraph at lines 25--38 []\OT1/cmr/m/n/12 Inactive or-bitals in the MC-SCF may be spec-i-fied by the \O T1/cmtt/m/n/12 RESTRICTED[]DOCC \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 RESTRICTED []UOCC LaTeX Warning: Citation `Docken:1972:4928' on page 37 undefined on input line 4 9. LaTeX Warning: Citation `Ruedenberg:1979:1069' on page 37 undefined on input li ne 49. [37] [38]) (./opt.tex Overfull \hbox (11.14594pt too wide) in paragraph at lines 14--23 \OT1/cmr/m/n/12 the ge-om-e-try was pro-vided in the in-put. 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[43] [44] [45] [46] [47] Overfull \hbox (8.16876pt too wide) in paragraph at lines 333--341 []\OT1/cmr/m/n/12 3-D grids can be pro-duced in two for-mats: \OT1/cmtt/m/n/12 megapovplus \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 gausscube \OT1/cmr/m/n/12 (see \OT1/cmtt/m/n/12 GRID[]FORMAT\OT1/cmr/m/n/12 ). [48] Overfull \hbox (9.44324pt too wide) in paragraph at lines 343--347 \OT1/cmr/m/n/12 gOpen-Mol and sam-ples of gOpen-Mol out-put may be found at [][ ][][]. ) (./psi-driver.tex [49] [50]) (./additional-docs.tex) Overfull \hbox (31.30466pt too wide) in paragraph at lines 2--75 \OT1/cmr/m/n/12 age is avail-able in the [][][][]. For pro-gram-mers, the [][][ ][] (/«PKGBUILDDIR»/doc/userman/../reference.tex) [51] (./userman.bbl) [52] (./userman.aux (./macros.aux)) LaTeX Warning: There were undefined references. LaTeX Warning: Label(s) may have changed. Rerun to get cross-references right. ) (see the transcript file for additional information) Output written on userman.dvi (52 pages, 213908 bytes). Transcript written on userman.log. This is pdfTeX, Version 3.14159265-2.6-1.40.15 (TeX Live 2015/dev/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2014/05/01> Babel <3.9l> and hyphenation patterns for 2 languages loaded. 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(/usr/share/texlive/texmf-dist/tex/latex/hyperref/hdvips.def (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pdfmark.def (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/rerunfilecheck.sty)))) (./userman.aux (./macros.aux)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/gettitlestring.sty)) (./userman.out) (./userman.out) (/«PKGBUILDDIR»/doc/userman/../macros.tex) [1] (./userman.toc [2]) [3] (./introduction.tex (/«PKGBUILDDIR»/doc/userman/../reference.tex) LaTeX Warning: `h' float specifier changed to `ht'. [4] [5]) (./tutorial.tex [6] [7] [8] [9]) (./input.tex [10] (/usr/share/texlive/texmf-dist/tex/latex/base/omscmr.fd) Overfull \hbox (17.39906pt too wide) in paragraph at lines 13--15 []\OT1/cmr/m/n/12 string: A char-ac-ter se-quence sur-rounded by double-quotes. Ex-am-ple: \OT1/cmtt/m/n/12 basis = "cc-pVDZ" [11] [12] [13] [14] Overfull \hbox (0.12962pt too wide) in paragraph at lines 206--208 \OT1/cmr/m/n/12 It is also pos-si-ble to in-clude an in-ner set of paren-the-se s around each line con-tain-ing \OT1/cmtt/m/n/12 atomname1 [15] [16] [17] [18] Overfull \hbox (37.62495pt too wide) in paragraph at lines 472--477 \OT1/cmtt/m/n/12 PSI3 \OT1/cmr/m/n/12 de-fault ba-sis sets are lo-cated in \OT1 /cmtt/m/n/12 pbasis.dat \OT1/cmr/m/n/12 which may be found by de-fault in \OT1/ cmtt/m/n/12 $psipath/share\OT1/cmr/m/n/12 . [19] [20] [21] [22] [23]) (./methods.tex [24]) (./scf.tex [25]) (./mp2.tex Overfull \hbox (11.20796pt too wide) in paragraph at lines 1--1 []\OT1/cmr/bx/n/14.4 Second-order M^^\ller-Plesset The-ory: MP2 and MP2-R12 met h- LaTeX Warning: `h' float specifier changed to `ht'. [26] [27] Overfull \hbox (48.75769pt too wide) in paragraph at lines 100--109 \OT1/cmr/m/n/12 lel Quan-tum Chem-istry (MPQC) pack-age (see [][][][]). [28]) (./cc.tex [29] [30] Overfull \hbox (17.21397pt too wide) in paragraph at lines 109--117 \OT1/cmr/m/n/12 ments are deleted from the cache based on a pre-de-fined or-der of pri-or-ity. If \OT1/cmtt/m/n/12 CACHETYPE=LRU\OT1/cmr/m/n/12 , [31] [32]) (./detci.tex [33] [34] [35]) (./detcas.tex [36] Overfull \hbox (33.15479pt too wide) in paragraph at lines 25--38 []\OT1/cmr/m/n/12 Inactive or-bitals in the MC-SCF may be spec-i-fied by the \O T1/cmtt/m/n/12 RESTRICTED[]DOCC \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 RESTRICTED []UOCC [37] [38]) (./opt.tex Overfull \hbox (11.14594pt too wide) in paragraph at lines 14--23 \OT1/cmr/m/n/12 the ge-om-e-try was pro-vided in the in-put. 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[43] [44] [45] [46] [47] Overfull \hbox (8.16876pt too wide) in paragraph at lines 333--341 []\OT1/cmr/m/n/12 3-D grids can be pro-duced in two for-mats: \OT1/cmtt/m/n/12 megapovplus \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 gausscube \OT1/cmr/m/n/12 (see \OT1/cmtt/m/n/12 GRID[]FORMAT\OT1/cmr/m/n/12 ). [48] Overfull \hbox (9.44324pt too wide) in paragraph at lines 343--347 \OT1/cmr/m/n/12 gOpen-Mol and sam-ples of gOpen-Mol out-put may be found at [][ ][][]. ) (./psi-driver.tex [49] [50]) (./additional-docs.tex) Overfull \hbox (31.30466pt too wide) in paragraph at lines 2--75 \OT1/cmr/m/n/12 age is avail-able in the [][][][]. For pro-gram-mers, the [][][ ][] (/«PKGBUILDDIR»/doc/userman/../reference.tex) [51] (./userman.bbl) [52] (./userman.aux (./macros.aux)) ) (see the transcript file for additional information) Output written on userman.dvi (52 pages, 215468 bytes). Transcript written on userman.log. dvips -o userman.ps userman.dvi This is dvips(k) 5.994 Copyright 2014 Radical Eye Software (www.radicaleye.com) ' TeX output 2015.03.26:1300' -> userman.ps . [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] [34] [35] [36] [37] [38] [39] [40] [41] [42] [43] [44] [45] [46] [47] [48] [49] [50] [51] [52] make[2]: Leaving directory '/«PKGBUILDDIR»/doc/userman' dh_auto_build make[2]: Entering directory '/«PKGBUILDDIR»' for dir in lib include src; \ do \ (cd ${dir} && echo Making in ${dir} && make all) || exit 1; \ done Making in lib make[3]: Entering directory '/«PKGBUILDDIR»/lib' make[3]: Nothing to be done for 'all'. make[3]: Leaving directory '/«PKGBUILDDIR»/lib' Making in include make[3]: Entering directory '/«PKGBUILDDIR»/include' make[3]: Nothing to be done for 'all'. make[3]: Leaving directory '/«PKGBUILDDIR»/include' Making in src make[3]: Entering directory '/«PKGBUILDDIR»/src' for dir in lib bin util; \ do \ (cd ${dir} && echo Making in ${dir} && make all) || exit 1; \ done Making in lib make[4]: Entering directory '/«PKGBUILDDIR»/src/lib' for dir in libipv1 libciomr libchkpt libqt libpsio libiwl libdpd libutil liboptions libmoinfo libbasis libmints; \ do \ (cd ${dir} && echo ... Making in ${dir} ... && make default) || exit 1; \ done ... Making in libipv1 ... Makefile:54: scan.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libipv1' Makefile:54: y.tab.d: No such file or directory Makefile:54: ip_cwk.d: No such file or directory Makefile:54: ip_alloc.d: No such file or directory Makefile:54: ip_data.d: No such file or directory Makefile:54: ip_error.d: No such file or directory Makefile:54: ip_karray.d: No such file or directory Makefile:54: ip_print.d: No such file or directory Makefile:54: ip_read.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ip_read.cc | sed 's/^ip_read.o/ip_read.o ip_read.d/g' > ip_read.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ip_print.cc | sed 's/^ip_print.o/ip_print.o ip_print.d/g' > ip_print.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ip_karray.cc | sed 's/^ip_karray.o/ip_karray.o ip_karray.d/g' > ip_karray.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ip_error.cc | sed 's/^ip_error.o/ip_error.o ip_error.d/g' > ip_error.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ip_data.cc | sed 's/^ip_data.o/ip_data.o ip_data.d/g' > ip_data.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ip_alloc.cc | sed 's/^ip_alloc.o/ip_alloc.o ip_alloc.d/g' > ip_alloc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ip_cwk.cc | sed 's/^ip_cwk.o/ip_cwk.o ip_cwk.d/g' > ip_cwk.d byacc -v -d parse.y gcc -M -c -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/lib/libipv1 y.tab.c | sed 's/^y.tab.o/y.tab.o y.tab.d/g' > y.tab.d flex -t scan.l y.tab.h > scan.c gcc -M -c -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/lib/libipv1 scan.c | sed 's/^scan.o/scan.o scan.d/g' > scan.d gcc -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/lib/libipv1 -c scan.c -o scan.o gcc -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/lib/libipv1 -c y.tab.c -o y.tab.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ip_cwk.cc -o ip_cwk.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ip_alloc.cc -o ip_alloc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ip_data.cc -o ip_data.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ip_error.cc -o ip_error.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ip_karray.cc -o ip_karray.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ip_print.cc -o ip_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ip_read.cc -o ip_read.o parse.y:68:2: warning: implicit declaration of function 'ip_error' is invalid in C99 [-Wimplicit-function-declaration] {ip_error(s); ^ scan.l:17:9: warning: implicit declaration of function 'ip_error' is invalid in C99 [-Wimplicit-function-declaration] ip_error("{string} rule: malloc failed"); ^ y.tab.c:326:23: warning: implicit declaration of function 'yylex' is invalid in C99 [-Wimplicit-function-declaration] if ((yychar = YYLEX) < 0) yychar = YYEOF; ^ y.tab.c:57:16: note: expanded from macro 'YYLEX' # define YYLEX yylex() ^ 2 warnings generated. 1 warning generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_ipv1.a` rm -f ../../../lib/libPSI_ipv1.a ar r ../../../lib/libPSI_ipv1.a scan.o y.tab.o ip_cwk.o ip_alloc.o ip_data.o ip_error.o ip_karray.o ip_print.o ip_read.o ar: creating ../../../lib/libPSI_ipv1.a ranlib ../../../lib/libPSI_ipv1.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libipv1' ... Making in libciomr ... Makefile:50: add_arr.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libciomr' Makefile:50: add_mat.d: No such file or directory Makefile:50: block_matrix.d: No such file or directory Makefile:50: dot.d: No such file or directory Makefile:50: eigout.d: No such file or directory Makefile:50: eigsort.d: No such file or directory Makefile:50: eivout.d: No such file or directory Makefile:50: ffile.d: No such file or directory Makefile:50: flin.d: No such file or directory Makefile:50: fndcor.d: No such file or directory Makefile:50: init_array.d: No such file or directory Makefile:50: init_matrix.d: No such file or directory Makefile:50: int_array.d: No such file or directory Makefile:50: lubksb.d: No such file or directory Makefile:50: ludcmp.d: No such file or directory Makefile:50: mmult.d: No such file or directory Makefile:50: mxmb.d: No such file or directory Makefile:50: print_array.d: No such file or directory Makefile:50: print_mat.d: No such file or directory Makefile:50: psi_start.d: No such file or directory Makefile:50: psi_stop.d: No such file or directory Makefile:50: rsp.d: No such file or directory Makefile:50: sq_rsp.d: No such file or directory Makefile:50: sq_to_tri.d: No such file or directory Makefile:50: tqli.d: No such file or directory Makefile:50: tred2.d: No such file or directory Makefile:50: tri_to_sq.d: No such file or directory Makefile:50: tstart.d: No such file or directory Makefile:50: zero.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib zero.cc | sed 's/^zero.o/zero.o zero.d/g' > zero.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tstart.cc | sed 's/^tstart.o/tstart.o tstart.d/g' > tstart.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tri_to_sq.cc | sed 's/^tri_to_sq.o/tri_to_sq.o tri_to_sq.d/g' > tri_to_sq.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tred2.cc | sed 's/^tred2.o/tred2.o tred2.d/g' > tred2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tqli.cc | sed 's/^tqli.o/tqli.o tqli.d/g' > tqli.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sq_to_tri.cc | sed 's/^sq_to_tri.o/sq_to_tri.o sq_to_tri.d/g' > sq_to_tri.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sq_rsp.cc | sed 's/^sq_rsp.o/sq_rsp.o sq_rsp.d/g' > sq_rsp.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rsp.cc | sed 's/^rsp.o/rsp.o rsp.d/g' > rsp.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib psi_stop.cc | sed 's/^psi_stop.o/psi_stop.o psi_stop.d/g' > psi_stop.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib psi_start.cc | sed 's/^psi_start.o/psi_start.o psi_start.d/g' > psi_start.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib print_mat.cc | sed 's/^print_mat.o/print_mat.o print_mat.d/g' > print_mat.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib print_array.cc | sed 's/^print_array.o/print_array.o print_array.d/g' > print_array.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib mxmb.cc | sed 's/^mxmb.o/mxmb.o mxmb.d/g' > mxmb.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib mmult.cc | sed 's/^mmult.o/mmult.o mmult.d/g' > mmult.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ludcmp.cc | sed 's/^ludcmp.o/ludcmp.o ludcmp.d/g' > ludcmp.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib lubksb.cc | sed 's/^lubksb.o/lubksb.o lubksb.d/g' > lubksb.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib int_array.cc | sed 's/^int_array.o/int_array.o int_array.d/g' > int_array.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib init_matrix.cc | sed 's/^init_matrix.o/init_matrix.o init_matrix.d/g' > init_matrix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib init_array.cc | sed 's/^init_array.o/init_array.o init_array.d/g' > init_array.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib fndcor.cc | sed 's/^fndcor.o/fndcor.o fndcor.d/g' > fndcor.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib flin.cc | sed 's/^flin.o/flin.o flin.d/g' > flin.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ffile.cc | sed 's/^ffile.o/ffile.o ffile.d/g' > ffile.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib eivout.cc | sed 's/^eivout.o/eivout.o eivout.d/g' > eivout.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib eigsort.cc | sed 's/^eigsort.o/eigsort.o eigsort.d/g' > eigsort.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib eigout.cc | sed 's/^eigout.o/eigout.o eigout.d/g' > eigout.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dot.cc | sed 's/^dot.o/dot.o dot.d/g' > dot.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib block_matrix.cc | sed 's/^block_matrix.o/block_matrix.o block_matrix.d/g' > block_matrix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib add_mat.cc | sed 's/^add_mat.o/add_mat.o add_mat.d/g' > add_mat.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib add_arr.cc | sed 's/^add_arr.o/add_arr.o add_arr.d/g' > add_arr.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c add_arr.cc -o add_arr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c add_mat.cc -o add_mat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c block_matrix.cc -o block_matrix.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dot.cc -o dot.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c eigout.cc -o eigout.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c eigsort.cc -o eigsort.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c eivout.cc -o eivout.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ffile.cc -o ffile.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c flin.cc -o flin.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c fndcor.cc -o fndcor.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init_array.cc -o init_array.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init_matrix.cc -o init_matrix.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c int_array.cc -o int_array.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c lubksb.cc -o lubksb.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ludcmp.cc -o ludcmp.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c mmult.cc -o mmult.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c mxmb.cc -o mxmb.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c print_array.cc -o print_array.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c print_mat.cc -o print_mat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c psi_start.cc -o psi_start.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c psi_stop.cc -o psi_stop.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rsp.cc -o rsp.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sq_rsp.cc -o sq_rsp.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sq_to_tri.cc -o sq_to_tri.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tqli.cc -o tqli.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tred2.cc -o tred2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tri_to_sq.cc -o tri_to_sq.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tstart.cc -o tstart.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c zero.cc -o zero.o tqli.cc:63:42: warning: operator '?:' has lower precedence than '+'; '+' will be evaluated first [-Wparentheses] g = d[m] - d[l] + e[l]/((g + DSIGN(r,g))); ~~~~^~~~~~~~~~ tqli.cc:11:33: note: expanded from macro 'DSIGN' #define DSIGN(a,b) ((b) >= 0.0) ? (fabs(a)) : (-fabs(a)) ^ tqli.cc:63:42: note: place parentheses around the '+' expression to silence this warning g = d[m] - d[l] + e[l]/((g + DSIGN(r,g))); ~~~~^~~~~~~~~~ tqli.cc:11:33: note: expanded from macro 'DSIGN' #define DSIGN(a,b) ((b) >= 0.0) ? (fabs(a)) : (-fabs(a)) ^ tqli.cc:63:42: note: place parentheses around the '?:' expression to evaluate it first g = d[m] - d[l] + e[l]/((g + DSIGN(r,g))); ^~~~~~~~~~ tqli.cc:11:33: note: expanded from macro 'DSIGN' #define DSIGN(a,b) ((b) >= 0.0) ? (fabs(a)) : (-fabs(a)) ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ tstart.cc:90:4: warning: format specifies type 'int' but the argument has type 'time_t' (aka 'long') [-Wformat] total_time, ((double) total_time)/60.0); ^~~~~~~~~~ 1 warning generated. 1 warning generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_ciomr.a` rm -f ../../../lib/libPSI_ciomr.a ar r ../../../lib/libPSI_ciomr.a add_arr.o add_mat.o block_matrix.o dot.o eigout.o eigsort.o eivout.o ffile.o flin.o fndcor.o init_array.o init_matrix.o int_array.o lubksb.o ludcmp.o mmult.o mxmb.o print_array.o print_mat.o psi_start.o psi_stop.o rsp.o sq_rsp.o sq_to_tri.o tqli.o tred2.o tri_to_sq.o tstart.o zero.o ar: creating ../../../lib/libPSI_ciomr.a ranlib ../../../lib/libPSI_ciomr.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libciomr' ... Making in libchkpt ... Makefile:110: init.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libchkpt' Makefile:110: prefix.d: No such file or directory Makefile:110: close.d: No such file or directory Makefile:110: iopen.d: No such file or directory Makefile:110: ncalcs.d: No such file or directory Makefile:110: nmo.d: No such file or directory Makefile:110: nsymhf.d: No such file or directory Makefile:110: phase_check.d: No such file or directory Makefile:110: ref.d: No such file or directory Makefile:110: atom_pos.d: No such file or directory Makefile:110: us2s.d: No such file or directory Makefile:110: orbspi.d: No such file or directory Makefile:110: sopi.d: No such file or directory Makefile:110: clsdpi.d: No such file or directory Makefile:110: openpi.d: No such file or directory Makefile:110: irr_labs.d: No such file or directory Makefile:110: label.d: No such file or directory Makefile:110: zvals.d: No such file or directory Makefile:110: ict.d: No such file or directory Makefile:110: exps.d: No such file or directory Makefile:110: contr_full.d: No such file or directory Makefile:110: contr.d: No such file or directory Makefile:110: sprim.d: No such file or directory Makefile:110: snuc.d: No such file or directory Makefile:110: stype.d: No such file or directory Makefile:110: snumg.d: No such file or directory Makefile:110: sloc.d: No such file or directory Makefile:110: shell_transm.d: No such file or directory Makefile:110: nallatom.d: No such file or directory Makefile:110: felement.d: No such file or directory Makefile:110: sym_label.d: No such file or directory Makefile:110: usotao.d: No such file or directory Makefile:110: usotbf.d: No such file or directory Makefile:110: sloc_new.d: No such file or directory Makefile:110: ua2a.d: No such file or directory Makefile:110: symoper.d: No such file or directory Makefile:110: zmat.d: No such file or directory Makefile:110: shells_per_am.d: No such file or directory Makefile:110: am2canon_shell_order.d: No such file or directory Makefile:110: rref.d: No such file or directory Makefile:110: fgeom.d: No such file or directory Makefile:110: geom.d: No such file or directory Makefile:110: enuc.d: No such file or directory Makefile:110: num_unique_atom.d: No such file or directory Makefile:110: num_unique_shell.d: No such file or directory Makefile:110: rottype.d: No such file or directory Makefile:110: max_am.d: No such file or directory Makefile:110: puream.d: No such file or directory Makefile:110: nso.d: No such file or directory Makefile:110: nao.d: No such file or directory Makefile:110: nshell.d: No such file or directory Makefile:110: nirreps.d: No such file or directory Makefile:110: nprim.d: No such file or directory Makefile:110: natom.d: No such file or directory Makefile:110: escf.d: No such file or directory Makefile:110: etot.d: No such file or directory Makefile:110: evals.d: No such file or directory Makefile:110: scf.d: No such file or directory Makefile:110: lagr.d: No such file or directory Makefile:110: ccvecs.d: No such file or directory Makefile:110: ecorr.d: No such file or directory Makefile:110: eref.d: No such file or directory Makefile:110: efzc.d: No such file or directory Makefile:110: e_labeled.d: No such file or directory Makefile:110: disp.d: No such file or directory Makefile:110: cartrep.d: No such file or directory Makefile:110: grad.d: No such file or directory Makefile:110: atom_dummy.d: No such file or directory Makefile:110: keyword.d: No such file or directory Makefile:110: nfzc.d: No such file or directory Makefile:110: nfzv.d: No such file or directory Makefile:110: frzcpi.d: No such file or directory Makefile:110: frzvpi.d: No such file or directory Makefile:110: disp_irrep.d: No such file or directory Makefile:110: cdsalcpi.d: No such file or directory Makefile:110: cdsalc2cd.d: No such file or directory Makefile:110: exist.d: No such file or directory Makefile:110: exist_add_prefix.d: No such file or directory Makefile:110: override_occ.d: No such file or directory Makefile:110: statespi.d: No such file or directory Makefile:110: eccsd.d: No such file or directory Makefile:110: e_t.d: No such file or directory Makefile:110: emp2.d: No such file or directory Makefile:110: nfragment.d: No such file or directory Makefile:110: natom_per_fragment.d: No such file or directory Makefile:110: nallatom_per_fragment.d: No such file or directory Makefile:110: nref_per_fragment.d: No such file or directory Makefile:110: fragment_coeff.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib fragment_coeff.cc | sed 's/^fragment_coeff.o/fragment_coeff.o fragment_coeff.d/g' > fragment_coeff.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nref_per_fragment.cc | sed 's/^nref_per_fragment.o/nref_per_fragment.o nref_per_fragment.d/g' > nref_per_fragment.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nallatom_per_fragment.cc | sed 's/^nallatom_per_fragment.o/nallatom_per_fragment.o nallatom_per_fragment.d/g' > nallatom_per_fragment.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib natom_per_fragment.cc | sed 's/^natom_per_fragment.o/natom_per_fragment.o natom_per_fragment.d/g' > natom_per_fragment.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nfragment.cc | sed 's/^nfragment.o/nfragment.o nfragment.d/g' > nfragment.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib emp2.cc | sed 's/^emp2.o/emp2.o emp2.d/g' > emp2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib e_t.cc | sed 's/^e_t.o/e_t.o e_t.d/g' > e_t.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib eccsd.cc | sed 's/^eccsd.o/eccsd.o eccsd.d/g' > eccsd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib statespi.cc | sed 's/^statespi.o/statespi.o statespi.d/g' > statespi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib override_occ.cc | sed 's/^override_occ.o/override_occ.o override_occ.d/g' > override_occ.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib exist_add_prefix.cc | sed 's/^exist_add_prefix.o/exist_add_prefix.o exist_add_prefix.d/g' > exist_add_prefix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib exist.cc | sed 's/^exist.o/exist.o exist.d/g' > exist.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cdsalc2cd.cc | sed 's/^cdsalc2cd.o/cdsalc2cd.o cdsalc2cd.d/g' > cdsalc2cd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cdsalcpi.cc | sed 's/^cdsalcpi.o/cdsalcpi.o cdsalcpi.d/g' > cdsalcpi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib disp_irrep.cc | sed 's/^disp_irrep.o/disp_irrep.o disp_irrep.d/g' > disp_irrep.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib frzvpi.cc | sed 's/^frzvpi.o/frzvpi.o frzvpi.d/g' > frzvpi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib frzcpi.cc | sed 's/^frzcpi.o/frzcpi.o frzcpi.d/g' > frzcpi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nfzv.cc | sed 's/^nfzv.o/nfzv.o nfzv.d/g' > nfzv.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nfzc.cc | sed 's/^nfzc.o/nfzc.o nfzc.d/g' > nfzc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib keyword.cc | sed 's/^keyword.o/keyword.o keyword.d/g' > keyword.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib atom_dummy.cc | sed 's/^atom_dummy.o/atom_dummy.o atom_dummy.d/g' > atom_dummy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib grad.cc | sed 's/^grad.o/grad.o grad.d/g' > grad.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cartrep.cc | sed 's/^cartrep.o/cartrep.o cartrep.d/g' > cartrep.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib disp.cc | sed 's/^disp.o/disp.o disp.d/g' > disp.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib e_labeled.cc | sed 's/^e_labeled.o/e_labeled.o e_labeled.d/g' > e_labeled.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib efzc.cc | sed 's/^efzc.o/efzc.o efzc.d/g' > efzc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib eref.cc | sed 's/^eref.o/eref.o eref.d/g' > eref.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ecorr.cc | sed 's/^ecorr.o/ecorr.o ecorr.d/g' > ecorr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ccvecs.cc | sed 's/^ccvecs.o/ccvecs.o ccvecs.d/g' > ccvecs.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib lagr.cc | sed 's/^lagr.o/lagr.o lagr.d/g' > lagr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib scf.cc | sed 's/^scf.o/scf.o scf.d/g' > scf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib evals.cc | sed 's/^evals.o/evals.o evals.d/g' > evals.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib etot.cc | sed 's/^etot.o/etot.o etot.d/g' > etot.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib escf.cc | sed 's/^escf.o/escf.o escf.d/g' > escf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib natom.cc | sed 's/^natom.o/natom.o natom.d/g' > natom.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nprim.cc | sed 's/^nprim.o/nprim.o nprim.d/g' > nprim.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nirreps.cc | sed 's/^nirreps.o/nirreps.o nirreps.d/g' > nirreps.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nshell.cc | sed 's/^nshell.o/nshell.o nshell.d/g' > nshell.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nao.cc | sed 's/^nao.o/nao.o nao.d/g' > nao.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nso.cc | sed 's/^nso.o/nso.o nso.d/g' > nso.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib puream.cc | sed 's/^puream.o/puream.o puream.d/g' > puream.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib max_am.cc | sed 's/^max_am.o/max_am.o max_am.d/g' > max_am.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rottype.cc | sed 's/^rottype.o/rottype.o rottype.d/g' > rottype.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib num_unique_shell.cc | sed 's/^num_unique_shell.o/num_unique_shell.o num_unique_shell.d/g' > num_unique_shell.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib num_unique_atom.cc | sed 's/^num_unique_atom.o/num_unique_atom.o num_unique_atom.d/g' > num_unique_atom.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib enuc.cc | sed 's/^enuc.o/enuc.o enuc.d/g' > enuc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib geom.cc | sed 's/^geom.o/geom.o geom.d/g' > geom.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib fgeom.cc | sed 's/^fgeom.o/fgeom.o fgeom.d/g' > fgeom.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rref.cc | sed 's/^rref.o/rref.o rref.d/g' > rref.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib am2canon_shell_order.cc | sed 's/^am2canon_shell_order.o/am2canon_shell_order.o am2canon_shell_order.d/g' > am2canon_shell_order.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib shells_per_am.cc | sed 's/^shells_per_am.o/shells_per_am.o shells_per_am.d/g' > shells_per_am.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib zmat.cc | sed 's/^zmat.o/zmat.o zmat.d/g' > zmat.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib symoper.cc | sed 's/^symoper.o/symoper.o symoper.d/g' > symoper.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ua2a.cc | sed 's/^ua2a.o/ua2a.o ua2a.d/g' > ua2a.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sloc_new.cc | sed 's/^sloc_new.o/sloc_new.o sloc_new.d/g' > sloc_new.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib usotbf.cc | sed 's/^usotbf.o/usotbf.o usotbf.d/g' > usotbf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib usotao.cc | sed 's/^usotao.o/usotao.o usotao.d/g' > usotao.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sym_label.cc | sed 's/^sym_label.o/sym_label.o sym_label.d/g' > sym_label.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib felement.cc | sed 's/^felement.o/felement.o felement.d/g' > felement.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nallatom.cc | sed 's/^nallatom.o/nallatom.o nallatom.d/g' > nallatom.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib shell_transm.cc | sed 's/^shell_transm.o/shell_transm.o shell_transm.d/g' > shell_transm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sloc.cc | sed 's/^sloc.o/sloc.o sloc.d/g' > sloc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib snumg.cc | sed 's/^snumg.o/snumg.o snumg.d/g' > snumg.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib stype.cc | sed 's/^stype.o/stype.o stype.d/g' > stype.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib snuc.cc | sed 's/^snuc.o/snuc.o snuc.d/g' > snuc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sprim.cc | sed 's/^sprim.o/sprim.o sprim.d/g' > sprim.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib contr.cc | sed 's/^contr.o/contr.o contr.d/g' > contr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib contr_full.cc | sed 's/^contr_full.o/contr_full.o contr_full.d/g' > contr_full.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib exps.cc | sed 's/^exps.o/exps.o exps.d/g' > exps.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ict.cc | sed 's/^ict.o/ict.o ict.d/g' > ict.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib zvals.cc | sed 's/^zvals.o/zvals.o zvals.d/g' > zvals.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib label.cc | sed 's/^label.o/label.o label.d/g' > label.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib irr_labs.cc | sed 's/^irr_labs.o/irr_labs.o irr_labs.d/g' > irr_labs.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib openpi.cc | sed 's/^openpi.o/openpi.o openpi.d/g' > openpi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib clsdpi.cc | sed 's/^clsdpi.o/clsdpi.o clsdpi.d/g' > clsdpi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sopi.cc | sed 's/^sopi.o/sopi.o sopi.d/g' > sopi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib orbspi.cc | sed 's/^orbspi.o/orbspi.o orbspi.d/g' > orbspi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib us2s.cc | sed 's/^us2s.o/us2s.o us2s.d/g' > us2s.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib atom_pos.cc | sed 's/^atom_pos.o/atom_pos.o atom_pos.d/g' > atom_pos.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ref.cc | sed 's/^ref.o/ref.o ref.d/g' > ref.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib phase_check.cc | sed 's/^phase_check.o/phase_check.o phase_check.d/g' > phase_check.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nsymhf.cc | sed 's/^nsymhf.o/nsymhf.o nsymhf.d/g' > nsymhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib nmo.cc | sed 's/^nmo.o/nmo.o nmo.d/g' > nmo.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ncalcs.cc | sed 's/^ncalcs.o/ncalcs.o ncalcs.d/g' > ncalcs.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib iopen.cc | sed 's/^iopen.o/iopen.o iopen.d/g' > iopen.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib close.cc | sed 's/^close.o/close.o close.d/g' > close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib prefix.cc | sed 's/^prefix.o/prefix.o prefix.d/g' > prefix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib init.cc | sed 's/^init.o/init.o init.d/g' > init.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init.cc -o init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c prefix.cc -o prefix.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c close.cc -o close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c iopen.cc -o iopen.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ncalcs.cc -o ncalcs.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nmo.cc -o nmo.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nsymhf.cc -o nsymhf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c phase_check.cc -o phase_check.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ref.cc -o ref.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c atom_pos.cc -o atom_pos.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c us2s.cc -o us2s.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c orbspi.cc -o orbspi.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sopi.cc -o sopi.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c clsdpi.cc -o clsdpi.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c openpi.cc -o openpi.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c irr_labs.cc -o irr_labs.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c label.cc -o label.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c zvals.cc -o zvals.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ict.cc -o ict.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c exps.cc -o exps.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c contr_full.cc -o contr_full.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c contr.cc -o contr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sprim.cc -o sprim.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c snuc.cc -o snuc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c stype.cc -o stype.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c snumg.cc -o snumg.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sloc.cc -o sloc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c shell_transm.cc -o shell_transm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nallatom.cc -o nallatom.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c felement.cc -o felement.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sym_label.cc -o sym_label.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c usotao.cc -o usotao.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c usotbf.cc -o usotbf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sloc_new.cc -o sloc_new.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ua2a.cc -o ua2a.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c symoper.cc -o symoper.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c zmat.cc -o zmat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c shells_per_am.cc -o shells_per_am.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c am2canon_shell_order.cc -o am2canon_shell_order.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rref.cc -o rref.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c fgeom.cc -o fgeom.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c geom.cc -o geom.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c enuc.cc -o enuc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c num_unique_atom.cc -o num_unique_atom.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c num_unique_shell.cc -o num_unique_shell.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rottype.cc -o rottype.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c max_am.cc -o max_am.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c puream.cc -o puream.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nso.cc -o nso.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nao.cc -o nao.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nshell.cc -o nshell.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nirreps.cc -o nirreps.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nprim.cc -o nprim.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c natom.cc -o natom.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c escf.cc -o escf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c etot.cc -o etot.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c evals.cc -o evals.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c scf.cc -o scf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c lagr.cc -o lagr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ccvecs.cc -o ccvecs.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ecorr.cc -o ecorr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c eref.cc -o eref.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c efzc.cc -o efzc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c e_labeled.cc -o e_labeled.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c disp.cc -o disp.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cartrep.cc -o cartrep.o scf.cc:353:1: warning: control reaches end of non-void function [-Wreturn-type] } ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c grad.cc -o grad.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c atom_dummy.cc -o atom_dummy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c keyword.cc -o keyword.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nfzc.cc -o nfzc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nfzv.cc -o nfzv.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c frzcpi.cc -o frzcpi.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c frzvpi.cc -o frzvpi.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c disp_irrep.cc -o disp_irrep.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cdsalcpi.cc -o cdsalcpi.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cdsalc2cd.cc -o cdsalc2cd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c exist.cc -o exist.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c exist_add_prefix.cc -o exist_add_prefix.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c override_occ.cc -o override_occ.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c statespi.cc -o statespi.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c eccsd.cc -o eccsd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c e_t.cc -o e_t.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c emp2.cc -o emp2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nfragment.cc -o nfragment.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c natom_per_fragment.cc -o natom_per_fragment.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nallatom_per_fragment.cc -o nallatom_per_fragment.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c nref_per_fragment.cc -o nref_per_fragment.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c fragment_coeff.cc -o fragment_coeff.o /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_chkpt.a` rm -f ../../../lib/libPSI_chkpt.a ar r ../../../lib/libPSI_chkpt.a init.o prefix.o close.o iopen.o ncalcs.o nmo.o nsymhf.o phase_check.o ref.o atom_pos.o us2s.o orbspi.o sopi.o clsdpi.o openpi.o irr_labs.o label.o zvals.o ict.o exps.o contr_full.o contr.o sprim.o snuc.o stype.o snumg.o sloc.o shell_transm.o nallatom.o felement.o sym_label.o usotao.o usotbf.o sloc_new.o ua2a.o symoper.o zmat.o shells_per_am.o am2canon_shell_order.o rref.o fgeom.o geom.o enuc.o num_unique_atom.o num_unique_shell.o rottype.o max_am.o puream.o nso.o nao.o nshell.o nirreps.o nprim.o natom.o escf.o etot.o evals.o scf.o lagr.o ccvecs.o ecorr.o eref.o efzc.o e_labeled.o disp.o cartrep.o grad.o atom_dummy.o keyword.o nfzc.o nfzv.o frzcpi.o frzvpi.o disp_irrep.o cdsalcpi.o cdsalc2cd.o exist.o exist_add_prefix.o override_occ.o statespi.o eccsd.o e_t.o emp2.o nfragment.o natom_per_fragment.o nallatom_per_fragment.o nref_per_fragment.o fragment_coeff.o ar: creating ../../../lib/libPSI_chkpt.a ranlib ../../../lib/libPSI_chkpt.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libchkpt' ... Making in libqt ... Makefile:35: blas_intfc.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libqt' Makefile:35: invert.d: No such file or directory Makefile:35: ras_set.d: No such file or directory Makefile:35: schmidt.d: No such file or directory Makefile:35: dirprd_block.d: No such file or directory Makefile:35: mat_in.d: No such file or directory Makefile:35: newmm_rking.d: No such file or directory Makefile:35: reorder_qt.d: No such file or directory Makefile:35: schmidt_add.d: No such file or directory Makefile:35: dot_block.d: No such file or directory Makefile:35: mat_print.d: No such file or directory Makefile:35: normalize.d: No such file or directory Makefile:35: eri.d: No such file or directory Makefile:35: pople.d: No such file or directory Makefile:35: solve_pep.d: No such file or directory Makefile:35: fill_sym_matrix.d: No such file or directory Makefile:35: probabil.d: No such file or directory Makefile:35: rootfind.d: No such file or directory Makefile:35: timer.d: No such file or directory Makefile:35: filter.d: No such file or directory Makefile:35: lapack_intfc.d: No such file or directory Makefile:35: sort.d: No such file or directory Makefile:35: slaterdset.d: No such file or directory Makefile:35: david.d: No such file or directory Makefile:35: get_frzpi.d: No such file or directory Makefile:35: 3d_array.d: No such file or directory Makefile:35: cc_wfn.d: No such file or directory Makefile:35: ci_wfn.d: No such file or directory Makefile:35: cc_excited.d: No such file or directory Makefile:35: strncpy.d: No such file or directory Makefile:35: orient_fragment.d: No such file or directory Makefile:35: zmat_point.d: No such file or directory Makefile:35: rotate_vecs.d: No such file or directory Makefile:35: v_3.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib v_3.cc | sed 's/^v_3.o/v_3.o v_3.d/g' > v_3.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rotate_vecs.cc | sed 's/^rotate_vecs.o/rotate_vecs.o rotate_vecs.d/g' > rotate_vecs.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib zmat_point.cc | sed 's/^zmat_point.o/zmat_point.o zmat_point.d/g' > zmat_point.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib orient_fragment.cc | sed 's/^orient_fragment.o/orient_fragment.o orient_fragment.d/g' > orient_fragment.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib strncpy.cc | sed 's/^strncpy.o/strncpy.o strncpy.d/g' > strncpy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cc_excited.cc | sed 's/^cc_excited.o/cc_excited.o cc_excited.d/g' > cc_excited.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ci_wfn.cc | sed 's/^ci_wfn.o/ci_wfn.o ci_wfn.d/g' > ci_wfn.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cc_wfn.cc | sed 's/^cc_wfn.o/cc_wfn.o cc_wfn.d/g' > cc_wfn.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib 3d_array.cc | sed 's/^3d_array.o/3d_array.o 3d_array.d/g' > 3d_array.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_frzpi.cc | sed 's/^get_frzpi.o/get_frzpi.o get_frzpi.d/g' > get_frzpi.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib david.cc | sed 's/^david.o/david.o david.d/g' > david.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib slaterdset.cc | sed 's/^slaterdset.o/slaterdset.o slaterdset.d/g' > slaterdset.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sort.cc | sed 's/^sort.o/sort.o sort.d/g' > sort.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib lapack_intfc.cc | sed 's/^lapack_intfc.o/lapack_intfc.o lapack_intfc.d/g' > lapack_intfc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib filter.cc | sed 's/^filter.o/filter.o filter.d/g' > filter.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib timer.cc | sed 's/^timer.o/timer.o timer.d/g' > timer.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rootfind.cc | sed 's/^rootfind.o/rootfind.o rootfind.d/g' > rootfind.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib probabil.cc | sed 's/^probabil.o/probabil.o probabil.d/g' > probabil.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib fill_sym_matrix.cc | sed 's/^fill_sym_matrix.o/fill_sym_matrix.o fill_sym_matrix.d/g' > fill_sym_matrix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib solve_pep.cc | sed 's/^solve_pep.o/solve_pep.o solve_pep.d/g' > solve_pep.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib pople.cc | sed 's/^pople.o/pople.o pople.d/g' > pople.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib eri.cc | sed 's/^eri.o/eri.o eri.d/g' > eri.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib normalize.cc | sed 's/^normalize.o/normalize.o normalize.d/g' > normalize.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib mat_print.cc | sed 's/^mat_print.o/mat_print.o mat_print.d/g' > mat_print.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dot_block.cc | sed 's/^dot_block.o/dot_block.o dot_block.d/g' > dot_block.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib schmidt_add.cc | sed 's/^schmidt_add.o/schmidt_add.o schmidt_add.d/g' > schmidt_add.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib reorder_qt.cc | sed 's/^reorder_qt.o/reorder_qt.o reorder_qt.d/g' > reorder_qt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib newmm_rking.cc | sed 's/^newmm_rking.o/newmm_rking.o newmm_rking.d/g' > newmm_rking.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib mat_in.cc | sed 's/^mat_in.o/mat_in.o mat_in.d/g' > mat_in.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dirprd_block.cc | sed 's/^dirprd_block.o/dirprd_block.o dirprd_block.d/g' > dirprd_block.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib schmidt.cc | sed 's/^schmidt.o/schmidt.o schmidt.d/g' > schmidt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ras_set.cc | sed 's/^ras_set.o/ras_set.o ras_set.d/g' > ras_set.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib invert.cc | sed 's/^invert.o/invert.o invert.d/g' > invert.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib blas_intfc.cc | sed 's/^blas_intfc.o/blas_intfc.o blas_intfc.d/g' > blas_intfc.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c blas_intfc.cc -o blas_intfc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c invert.cc -o invert.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ras_set.cc -o ras_set.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c schmidt.cc -o schmidt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dirprd_block.cc -o dirprd_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c mat_in.cc -o mat_in.o g++ -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c newmm_rking.cc -o newmm_rking.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c reorder_qt.cc -o reorder_qt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c schmidt_add.cc -o schmidt_add.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dot_block.cc -o dot_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c mat_print.cc -o mat_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c normalize.cc -o normalize.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c eri.cc -o eri.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c pople.cc -o pople.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c solve_pep.cc -o solve_pep.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c fill_sym_matrix.cc -o fill_sym_matrix.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c probabil.cc -o probabil.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rootfind.cc -o rootfind.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c timer.cc -o timer.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c filter.cc -o filter.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c lapack_intfc.cc -o lapack_intfc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sort.cc -o sort.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c slaterdset.cc -o slaterdset.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c david.cc -o david.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_frzpi.cc -o get_frzpi.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c 3d_array.cc -o 3d_array.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cc_wfn.cc -o cc_wfn.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ci_wfn.cc -o ci_wfn.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cc_excited.cc -o cc_excited.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c strncpy.cc -o strncpy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c orient_fragment.cc -o orient_fragment.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c zmat_point.cc -o zmat_point.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rotate_vecs.cc -o rotate_vecs.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c v_3.cc -o v_3.o /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_qt.a` rm -f ../../../lib/libPSI_qt.a ar r ../../../lib/libPSI_qt.a blas_intfc.o invert.o ras_set.o schmidt.o dirprd_block.o mat_in.o newmm_rking.o reorder_qt.o schmidt_add.o dot_block.o mat_print.o normalize.o eri.o pople.o solve_pep.o fill_sym_matrix.o probabil.o rootfind.o timer.o filter.o lapack_intfc.o sort.o slaterdset.o david.o get_frzpi.o 3d_array.o cc_wfn.o ci_wfn.o cc_excited.o strncpy.o orient_fragment.o zmat_point.o rotate_vecs.o v_3.o ar: creating ../../../lib/libPSI_qt.a ranlib ../../../lib/libPSI_qt.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libqt' ... Making in libpsio ... Makefile:27: init.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libpsio' Makefile:27: close.d: No such file or directory Makefile:27: get_global_address.d: No such file or directory Makefile:27: tocwrite.d: No such file or directory Makefile:27: done.d: No such file or directory Makefile:27: get_length.d: No such file or directory Makefile:27: read.d: No such file or directory Makefile:27: toclast.d: No such file or directory Makefile:27: volseek.d: No such file or directory Makefile:27: error.d: No such file or directory Makefile:27: get_numvols.d: No such file or directory Makefile:27: toclen.d: No such file or directory Makefile:27: write.d: No such file or directory Makefile:27: get_address.d: No such file or directory Makefile:27: get_volpath.d: No such file or directory Makefile:27: read_entry.d: No such file or directory Makefile:27: tocprint.d: No such file or directory Makefile:27: rw.d: No such file or directory Makefile:27: tocread.d: No such file or directory Makefile:27: write_entry.d: No such file or directory Makefile:27: get_filename.d: No such file or directory Makefile:27: open.d: No such file or directory Makefile:27: tocclean.d: No such file or directory Makefile:27: tocscan.d: No such file or directory Makefile:27: open_check.d: No such file or directory Makefile:27: filescfg.d: No such file or directory Makefile:27: ipv1_config.d: No such file or directory Makefile:27: workaround.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib workaround.cc | sed 's/^workaround.o/workaround.o workaround.d/g' > workaround.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ipv1_config.cc | sed 's/^ipv1_config.o/ipv1_config.o ipv1_config.d/g' > ipv1_config.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib filescfg.cc | sed 's/^filescfg.o/filescfg.o filescfg.d/g' > filescfg.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib open_check.cc | sed 's/^open_check.o/open_check.o open_check.d/g' > open_check.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tocscan.cc | sed 's/^tocscan.o/tocscan.o tocscan.d/g' > tocscan.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tocclean.cc | sed 's/^tocclean.o/tocclean.o tocclean.d/g' > tocclean.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib open.cc | sed 's/^open.o/open.o open.d/g' > open.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_filename.cc | sed 's/^get_filename.o/get_filename.o get_filename.d/g' > get_filename.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib write_entry.cc | sed 's/^write_entry.o/write_entry.o write_entry.d/g' > write_entry.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tocread.cc | sed 's/^tocread.o/tocread.o tocread.d/g' > tocread.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rw.cc | sed 's/^rw.o/rw.o rw.d/g' > rw.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tocprint.cc | sed 's/^tocprint.o/tocprint.o tocprint.d/g' > tocprint.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib read_entry.cc | sed 's/^read_entry.o/read_entry.o read_entry.d/g' > read_entry.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_volpath.cc | sed 's/^get_volpath.o/get_volpath.o get_volpath.d/g' > get_volpath.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_address.cc | sed 's/^get_address.o/get_address.o get_address.d/g' > get_address.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib write.cc | sed 's/^write.o/write.o write.d/g' > write.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib toclen.cc | sed 's/^toclen.o/toclen.o toclen.d/g' > toclen.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_numvols.cc | sed 's/^get_numvols.o/get_numvols.o get_numvols.d/g' > get_numvols.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib error.cc | sed 's/^error.o/error.o error.d/g' > error.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib volseek.cc | sed 's/^volseek.o/volseek.o volseek.d/g' > volseek.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib toclast.cc | sed 's/^toclast.o/toclast.o toclast.d/g' > toclast.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib read.cc | sed 's/^read.o/read.o read.d/g' > read.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_length.cc | sed 's/^get_length.o/get_length.o get_length.d/g' > get_length.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib done.cc | sed 's/^done.o/done.o done.d/g' > done.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib tocwrite.cc | sed 's/^tocwrite.o/tocwrite.o tocwrite.d/g' > tocwrite.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_global_address.cc | sed 's/^get_global_address.o/get_global_address.o get_global_address.d/g' > get_global_address.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib close.cc | sed 's/^close.o/close.o close.d/g' > close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib init.cc | sed 's/^init.o/init.o init.d/g' > init.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init.cc -o init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c close.cc -o close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_global_address.cc -o get_global_address.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tocwrite.cc -o tocwrite.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c done.cc -o done.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_length.cc -o get_length.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c read.cc -o read.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c toclast.cc -o toclast.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c volseek.cc -o volseek.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c error.cc -o error.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_numvols.cc -o get_numvols.o get_length.cc:24:25: warning: comparison of unsigned expression < 0 is always false [-Wtautological-compare] if (full_page_bytes < 0) { /* We're on a single page */ ~~~~~~~~~~~~~~~ ^ ~ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c toclen.cc -o toclen.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c write.cc -o write.o done.cc:61:3: warning: control reaches end of non-void function [-Wreturn-type] } ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_address.cc -o get_address.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_volpath.cc -o get_volpath.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c read_entry.cc -o read_entry.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tocprint.cc -o tocprint.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rw.cc -o rw.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tocread.cc -o tocread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c write_entry.cc -o write_entry.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_filename.cc -o get_filename.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c open.cc -o open.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tocclean.cc -o tocclean.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tocscan.cc -o tocscan.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c open_check.cc -o open_check.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c filescfg.cc -o filescfg.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ipv1_config.cc -o ipv1_config.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c workaround.cc -o workaround.o /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_psio.a` rm -f ../../../lib/libPSI_psio.a ar r ../../../lib/libPSI_psio.a init.o close.o get_global_address.o tocwrite.o done.o get_length.o read.o toclast.o volseek.o error.o get_numvols.o toclen.o write.o get_address.o get_volpath.o read_entry.o tocprint.o rw.o tocread.o write_entry.o get_filename.o open.o tocclean.o tocscan.o open_check.o filescfg.o ipv1_config.o workaround.o ar: creating ../../../lib/libPSI_psio.a ranlib ../../../lib/libPSI_psio.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libpsio' ... Making in libiwl ... Makefile:26: buf_close.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libiwl' Makefile:26: buf_rd_all_act.d: No such file or directory Makefile:26: buf_wrt_arr2.d: No such file or directory Makefile:26: buf_wrt_val_SI.d: No such file or directory Makefile:26: buf_fetch.d: No such file or directory Makefile:26: buf_rd_all_mp2r12a.d: No such file or directory Makefile:26: buf_wrt_arr_SI.d: No such file or directory Makefile:26: rdone.d: No such file or directory Makefile:26: buf_flush.d: No such file or directory Makefile:26: buf_rd_arr.d: No such file or directory Makefile:26: buf_wrt_arr_SI_nocut.d: No such file or directory Makefile:26: rdtwo.d: No such file or directory Makefile:26: buf_init.d: No such file or directory Makefile:26: buf_rd_arr2.d: No such file or directory Makefile:26: buf_wrt_mat.d: No such file or directory Makefile:26: sortbuf.d: No such file or directory Makefile:26: buf_put.d: No such file or directory Makefile:26: buf_wrt.d: No such file or directory Makefile:26: buf_wrt_mp2.d: No such file or directory Makefile:26: wrtone.d: No such file or directory Makefile:26: buf_rd.d: No such file or directory Makefile:26: buf_wrt_all.d: No such file or directory Makefile:26: buf_wrt_mp2r12a.d: No such file or directory Makefile:26: wrttwo.d: No such file or directory Makefile:26: buf_rd_all.d: No such file or directory Makefile:26: buf_wrt_arr.d: No such file or directory Makefile:26: buf_wrt_val.d: No such file or directory Makefile:26: buf_toend.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_toend.cc | sed 's/^buf_toend.o/buf_toend.o buf_toend.d/g' > buf_toend.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_val.cc | sed 's/^buf_wrt_val.o/buf_wrt_val.o buf_wrt_val.d/g' > buf_wrt_val.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_arr.cc | sed 's/^buf_wrt_arr.o/buf_wrt_arr.o buf_wrt_arr.d/g' > buf_wrt_arr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_rd_all.cc | sed 's/^buf_rd_all.o/buf_rd_all.o buf_rd_all.d/g' > buf_rd_all.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib wrttwo.cc | sed 's/^wrttwo.o/wrttwo.o wrttwo.d/g' > wrttwo.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_mp2r12a.cc | sed 's/^buf_wrt_mp2r12a.o/buf_wrt_mp2r12a.o buf_wrt_mp2r12a.d/g' > buf_wrt_mp2r12a.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_all.cc | sed 's/^buf_wrt_all.o/buf_wrt_all.o buf_wrt_all.d/g' > buf_wrt_all.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_rd.cc | sed 's/^buf_rd.o/buf_rd.o buf_rd.d/g' > buf_rd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib wrtone.cc | sed 's/^wrtone.o/wrtone.o wrtone.d/g' > wrtone.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_mp2.cc | sed 's/^buf_wrt_mp2.o/buf_wrt_mp2.o buf_wrt_mp2.d/g' > buf_wrt_mp2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt.cc | sed 's/^buf_wrt.o/buf_wrt.o buf_wrt.d/g' > buf_wrt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_put.cc | sed 's/^buf_put.o/buf_put.o buf_put.d/g' > buf_put.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sortbuf.cc | sed 's/^sortbuf.o/sortbuf.o sortbuf.d/g' > sortbuf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_mat.cc | sed 's/^buf_wrt_mat.o/buf_wrt_mat.o buf_wrt_mat.d/g' > buf_wrt_mat.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_rd_arr2.cc | sed 's/^buf_rd_arr2.o/buf_rd_arr2.o buf_rd_arr2.d/g' > buf_rd_arr2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_init.cc | sed 's/^buf_init.o/buf_init.o buf_init.d/g' > buf_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rdtwo.cc | sed 's/^rdtwo.o/rdtwo.o rdtwo.d/g' > rdtwo.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_arr_SI_nocut.cc | sed 's/^buf_wrt_arr_SI_nocut.o/buf_wrt_arr_SI_nocut.o buf_wrt_arr_SI_nocut.d/g' > buf_wrt_arr_SI_nocut.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_rd_arr.cc | sed 's/^buf_rd_arr.o/buf_rd_arr.o buf_rd_arr.d/g' > buf_rd_arr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_flush.cc | sed 's/^buf_flush.o/buf_flush.o buf_flush.d/g' > buf_flush.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rdone.cc | sed 's/^rdone.o/rdone.o rdone.d/g' > rdone.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_arr_SI.cc | sed 's/^buf_wrt_arr_SI.o/buf_wrt_arr_SI.o buf_wrt_arr_SI.d/g' > buf_wrt_arr_SI.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_rd_all_mp2r12a.cc | sed 's/^buf_rd_all_mp2r12a.o/buf_rd_all_mp2r12a.o buf_rd_all_mp2r12a.d/g' > buf_rd_all_mp2r12a.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_fetch.cc | sed 's/^buf_fetch.o/buf_fetch.o buf_fetch.d/g' > buf_fetch.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_val_SI.cc | sed 's/^buf_wrt_val_SI.o/buf_wrt_val_SI.o buf_wrt_val_SI.d/g' > buf_wrt_val_SI.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_wrt_arr2.cc | sed 's/^buf_wrt_arr2.o/buf_wrt_arr2.o buf_wrt_arr2.d/g' > buf_wrt_arr2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_rd_all_act.cc | sed 's/^buf_rd_all_act.o/buf_rd_all_act.o buf_rd_all_act.d/g' > buf_rd_all_act.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf_close.cc | sed 's/^buf_close.o/buf_close.o buf_close.d/g' > buf_close.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_close.cc -o buf_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_rd_all_act.cc -o buf_rd_all_act.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_arr2.cc -o buf_wrt_arr2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_val_SI.cc -o buf_wrt_val_SI.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_fetch.cc -o buf_fetch.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_rd_all_mp2r12a.cc -o buf_rd_all_mp2r12a.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_arr_SI.cc -o buf_wrt_arr_SI.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rdone.cc -o rdone.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_flush.cc -o buf_flush.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_rd_arr.cc -o buf_rd_arr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_arr_SI_nocut.cc -o buf_wrt_arr_SI_nocut.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rdtwo.cc -o rdtwo.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_init.cc -o buf_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_rd_arr2.cc -o buf_rd_arr2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_mat.cc -o buf_wrt_mat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sortbuf.cc -o sortbuf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_put.cc -o buf_put.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt.cc -o buf_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_mp2.cc -o buf_wrt_mp2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c wrtone.cc -o wrtone.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_rd.cc -o buf_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_all.cc -o buf_wrt_all.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_mp2r12a.cc -o buf_wrt_mp2r12a.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c wrttwo.cc -o wrttwo.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_rd_all.cc -o buf_rd_all.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_arr.cc -o buf_wrt_arr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_wrt_val.cc -o buf_wrt_val.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf_toend.cc -o buf_toend.o buf_rd_all.cc:31:13: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:31:13: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:31:13: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:61:17: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:61:17: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:61:17: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:104:13: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:104:13: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:104:13: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:132:17: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:132:17: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:132:17: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:196:9: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:196:9: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:196:9: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:226:11: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:226:11: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:226:11: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:284:9: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:284:9: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:284:9: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:312:11: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:312:11: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:312:11: note: include the header or explicitly provide a declaration for 'std::abs' 8 warnings generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_iwl.a` rm -f ../../../lib/libPSI_iwl.a ar r ../../../lib/libPSI_iwl.a buf_close.o buf_rd_all_act.o buf_wrt_arr2.o buf_wrt_val_SI.o buf_fetch.o buf_rd_all_mp2r12a.o buf_wrt_arr_SI.o rdone.o buf_flush.o buf_rd_arr.o buf_wrt_arr_SI_nocut.o rdtwo.o buf_init.o buf_rd_arr2.o buf_wrt_mat.o sortbuf.o buf_put.o buf_wrt.o buf_wrt_mp2.o wrtone.o buf_rd.o buf_wrt_all.o buf_wrt_mp2r12a.o wrttwo.o buf_rd_all.o buf_wrt_arr.o buf_wrt_val.o buf_toend.o ar: creating ../../../lib/libPSI_iwl.a ranlib ../../../lib/libPSI_iwl.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libiwl' ... Making in libdpd ... Makefile:56: 4mat_irrep_print.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libdpd' Makefile:56: buf4_symm2.d: No such file or directory Makefile:56: file2_trace.d: No such file or directory Makefile:56: buf4_axpy.d: No such file or directory Makefile:56: close.d: No such file or directory Makefile:56: file4_cache.d: No such file or directory Makefile:56: buf4_close.d: No such file or directory Makefile:56: contract222.d: No such file or directory Makefile:56: file4_close.d: No such file or directory Makefile:56: buf4_copy.d: No such file or directory Makefile:56: contract244.d: No such file or directory Makefile:56: file4_init.d: No such file or directory Makefile:56: buf4_dirprd.d: No such file or directory Makefile:56: contract422.d: No such file or directory Makefile:56: file4_init_nocache.d: No such file or directory Makefile:56: buf4_dot.d: No such file or directory Makefile:56: contract424.d: No such file or directory Makefile:56: file4_mat_irrep_close.d: No such file or directory Makefile:56: buf4_dump.d: No such file or directory Makefile:56: contract442.d: No such file or directory Makefile:56: file4_mat_irrep_init.d: No such file or directory Makefile:56: buf4_init.d: No such file or directory Makefile:56: contract444.d: No such file or directory Makefile:56: file4_mat_irrep_rd.d: No such file or directory Makefile:56: buf4_mat_irrep_close.d: No such file or directory Makefile:56: dot13.d: No such file or directory Makefile:56: file4_mat_irrep_rd_block.d: No such file or directory Makefile:56: buf4_mat_irrep_close_block.d: No such file or directory Makefile:56: dot14.d: No such file or directory Makefile:56: file4_mat_irrep_row_close.d: No such file or directory Makefile:56: buf4_mat_irrep_init.d: No such file or directory Makefile:56: dot23.d: No such file or directory Makefile:56: file4_mat_irrep_row_init.d: No such file or directory Makefile:56: buf4_mat_irrep_init_block.d: No such file or directory Makefile:56: dot24.d: No such file or directory Makefile:56: file4_mat_irrep_row_rd.d: No such file or directory Makefile:56: buf4_mat_irrep_rd.d: No such file or directory Makefile:56: error.d: No such file or directory Makefile:56: file4_mat_irrep_row_wrt.d: No such file or directory Makefile:56: buf4_mat_irrep_rd_block.d: No such file or directory Makefile:56: file2_axpy.d: No such file or directory Makefile:56: file4_mat_irrep_row_zero.d: No such file or directory Makefile:56: buf4_mat_irrep_row_close.d: No such file or directory Makefile:56: file2_cache.d: No such file or directory Makefile:56: file4_mat_irrep_wrt.d: No such file or directory Makefile:56: buf4_mat_irrep_row_init.d: No such file or directory Makefile:56: file2_close.d: No such file or directory Makefile:56: file4_mat_irrep_wrt_block.d: No such file or directory Makefile:56: buf4_mat_irrep_row_rd.d: No such file or directory Makefile:56: file2_copy.d: No such file or directory Makefile:56: file4_print.d: No such file or directory Makefile:56: buf4_mat_irrep_row_wrt.d: No such file or directory Makefile:56: file2_dirprd.d: No such file or directory Makefile:56: init.d: No such file or directory Makefile:56: buf4_mat_irrep_row_zero.d: No such file or directory Makefile:56: file2_dot.d: No such file or directory Makefile:56: trans4_close.d: No such file or directory Makefile:56: buf4_mat_irrep_shift13.d: No such file or directory Makefile:56: file2_init.d: No such file or directory Makefile:56: trans4_init.d: No such file or directory Makefile:56: buf4_mat_irrep_shift31.d: No such file or directory Makefile:56: file2_mat_close.d: No such file or directory Makefile:56: trans4_mat_irrep_close.d: No such file or directory Makefile:56: buf4_mat_irrep_wrt.d: No such file or directory Makefile:56: file2_mat_init.d: No such file or directory Makefile:56: trans4_mat_irrep_init.d: No such file or directory Makefile:56: buf4_mat_irrep_wrt_block.d: No such file or directory Makefile:56: file2_mat_print.d: No such file or directory Makefile:56: trans4_mat_irrep_rd.d: No such file or directory Makefile:56: buf4_dot_self.d: No such file or directory Makefile:56: file2_mat_rd.d: No such file or directory Makefile:56: trans4_mat_irrep_shift13.d: No such file or directory Makefile:56: buf4_print.d: No such file or directory Makefile:56: file2_mat_wrt.d: No such file or directory Makefile:56: trans4_mat_irrep_shift31.d: No such file or directory Makefile:56: buf4_scm.d: No such file or directory Makefile:56: file2_dot_self.d: No such file or directory Makefile:56: trans4_mat_irrep_wrt.d: No such file or directory Makefile:56: buf4_sort.d: No such file or directory Makefile:56: file2_print.d: No such file or directory Makefile:56: set_default.d: No such file or directory Makefile:56: file2_axpbycz.d: No such file or directory Makefile:56: buf4_axpbycz.d: No such file or directory Makefile:56: buf4_symm.d: No such file or directory Makefile:56: buf4_scmcopy.d: No such file or directory Makefile:56: file2_scm.d: No such file or directory Makefile:56: buf4_sort_ooc.d: No such file or directory Makefile:56: block_matrix.d: No such file or directory Makefile:56: memfree.d: No such file or directory Makefile:56: trace42_13.d: No such file or directory Makefile:56: buf4_sort_axpy.d: No such file or directory Makefile:56: 3d_sort.d: No such file or directory Makefile:56: T3_AAA.d: No such file or directory Makefile:56: T3_AAB.d: No such file or directory Makefile:56: T3_RHF.d: No such file or directory Makefile:56: T3_RHF_ic.d: No such file or directory Makefile:56: cc3_sigma_RHF.d: No such file or directory Makefile:56: cc3_sigma_UHF.d: No such file or directory Makefile:56: cc3_sigma_RHF_ic.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cc3_sigma_RHF_ic.cc | sed 's/^cc3_sigma_RHF_ic.o/cc3_sigma_RHF_ic.o cc3_sigma_RHF_ic.d/g' > cc3_sigma_RHF_ic.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cc3_sigma_UHF.cc | sed 's/^cc3_sigma_UHF.o/cc3_sigma_UHF.o cc3_sigma_UHF.d/g' > cc3_sigma_UHF.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cc3_sigma_RHF.cc | sed 's/^cc3_sigma_RHF.o/cc3_sigma_RHF.o cc3_sigma_RHF.d/g' > cc3_sigma_RHF.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib T3_RHF_ic.cc | sed 's/^T3_RHF_ic.o/T3_RHF_ic.o T3_RHF_ic.d/g' > T3_RHF_ic.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib T3_RHF.cc | sed 's/^T3_RHF.o/T3_RHF.o T3_RHF.d/g' > T3_RHF.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib T3_AAB.cc | sed 's/^T3_AAB.o/T3_AAB.o T3_AAB.d/g' > T3_AAB.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib T3_AAA.cc | sed 's/^T3_AAA.o/T3_AAA.o T3_AAA.d/g' > T3_AAA.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib 3d_sort.cc | sed 's/^3d_sort.o/3d_sort.o 3d_sort.d/g' > 3d_sort.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_sort_axpy.cc | sed 's/^buf4_sort_axpy.o/buf4_sort_axpy.o buf4_sort_axpy.d/g' > buf4_sort_axpy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trace42_13.cc | sed 's/^trace42_13.o/trace42_13.o trace42_13.d/g' > trace42_13.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib memfree.cc | sed 's/^memfree.o/memfree.o memfree.d/g' > memfree.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib block_matrix.cc | sed 's/^block_matrix.o/block_matrix.o block_matrix.d/g' > block_matrix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_sort_ooc.cc | sed 's/^buf4_sort_ooc.o/buf4_sort_ooc.o buf4_sort_ooc.d/g' > buf4_sort_ooc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_scm.cc | sed 's/^file2_scm.o/file2_scm.o file2_scm.d/g' > file2_scm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_scmcopy.cc | sed 's/^buf4_scmcopy.o/buf4_scmcopy.o buf4_scmcopy.d/g' > buf4_scmcopy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_symm.cc | sed 's/^buf4_symm.o/buf4_symm.o buf4_symm.d/g' > buf4_symm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_axpbycz.cc | sed 's/^buf4_axpbycz.o/buf4_axpbycz.o buf4_axpbycz.d/g' > buf4_axpbycz.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_axpbycz.cc | sed 's/^file2_axpbycz.o/file2_axpbycz.o file2_axpbycz.d/g' > file2_axpbycz.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib set_default.cc | sed 's/^set_default.o/set_default.o set_default.d/g' > set_default.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_print.cc | sed 's/^file2_print.o/file2_print.o file2_print.d/g' > file2_print.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_sort.cc | sed 's/^buf4_sort.o/buf4_sort.o buf4_sort.d/g' > buf4_sort.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trans4_mat_irrep_wrt.cc | sed 's/^trans4_mat_irrep_wrt.o/trans4_mat_irrep_wrt.o trans4_mat_irrep_wrt.d/g' > trans4_mat_irrep_wrt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_dot_self.cc | sed 's/^file2_dot_self.o/file2_dot_self.o file2_dot_self.d/g' > file2_dot_self.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_scm.cc | sed 's/^buf4_scm.o/buf4_scm.o buf4_scm.d/g' > buf4_scm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trans4_mat_irrep_shift31.cc | sed 's/^trans4_mat_irrep_shift31.o/trans4_mat_irrep_shift31.o trans4_mat_irrep_shift31.d/g' > trans4_mat_irrep_shift31.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_mat_wrt.cc | sed 's/^file2_mat_wrt.o/file2_mat_wrt.o file2_mat_wrt.d/g' > file2_mat_wrt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_print.cc | sed 's/^buf4_print.o/buf4_print.o buf4_print.d/g' > buf4_print.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trans4_mat_irrep_shift13.cc | sed 's/^trans4_mat_irrep_shift13.o/trans4_mat_irrep_shift13.o trans4_mat_irrep_shift13.d/g' > trans4_mat_irrep_shift13.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_mat_rd.cc | sed 's/^file2_mat_rd.o/file2_mat_rd.o file2_mat_rd.d/g' > file2_mat_rd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_dot_self.cc | sed 's/^buf4_dot_self.o/buf4_dot_self.o buf4_dot_self.d/g' > buf4_dot_self.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trans4_mat_irrep_rd.cc | sed 's/^trans4_mat_irrep_rd.o/trans4_mat_irrep_rd.o trans4_mat_irrep_rd.d/g' > trans4_mat_irrep_rd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_mat_print.cc | sed 's/^file2_mat_print.o/file2_mat_print.o file2_mat_print.d/g' > file2_mat_print.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_wrt_block.cc | sed 's/^buf4_mat_irrep_wrt_block.o/buf4_mat_irrep_wrt_block.o buf4_mat_irrep_wrt_block.d/g' > buf4_mat_irrep_wrt_block.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trans4_mat_irrep_init.cc | sed 's/^trans4_mat_irrep_init.o/trans4_mat_irrep_init.o trans4_mat_irrep_init.d/g' > trans4_mat_irrep_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_mat_init.cc | sed 's/^file2_mat_init.o/file2_mat_init.o file2_mat_init.d/g' > file2_mat_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_wrt.cc | sed 's/^buf4_mat_irrep_wrt.o/buf4_mat_irrep_wrt.o buf4_mat_irrep_wrt.d/g' > buf4_mat_irrep_wrt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trans4_mat_irrep_close.cc | sed 's/^trans4_mat_irrep_close.o/trans4_mat_irrep_close.o trans4_mat_irrep_close.d/g' > trans4_mat_irrep_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_mat_close.cc | sed 's/^file2_mat_close.o/file2_mat_close.o file2_mat_close.d/g' > file2_mat_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_shift31.cc | sed 's/^buf4_mat_irrep_shift31.o/buf4_mat_irrep_shift31.o buf4_mat_irrep_shift31.d/g' > buf4_mat_irrep_shift31.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trans4_init.cc | sed 's/^trans4_init.o/trans4_init.o trans4_init.d/g' > trans4_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_init.cc | sed 's/^file2_init.o/file2_init.o file2_init.d/g' > file2_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_shift13.cc | sed 's/^buf4_mat_irrep_shift13.o/buf4_mat_irrep_shift13.o buf4_mat_irrep_shift13.d/g' > buf4_mat_irrep_shift13.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib trans4_close.cc | sed 's/^trans4_close.o/trans4_close.o trans4_close.d/g' > trans4_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_dot.cc | sed 's/^file2_dot.o/file2_dot.o file2_dot.d/g' > file2_dot.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_row_zero.cc | sed 's/^buf4_mat_irrep_row_zero.o/buf4_mat_irrep_row_zero.o buf4_mat_irrep_row_zero.d/g' > buf4_mat_irrep_row_zero.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib init.cc | sed 's/^init.o/init.o init.d/g' > init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_dirprd.cc | sed 's/^file2_dirprd.o/file2_dirprd.o file2_dirprd.d/g' > file2_dirprd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_row_wrt.cc | sed 's/^buf4_mat_irrep_row_wrt.o/buf4_mat_irrep_row_wrt.o buf4_mat_irrep_row_wrt.d/g' > buf4_mat_irrep_row_wrt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_print.cc | sed 's/^file4_print.o/file4_print.o file4_print.d/g' > file4_print.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_copy.cc | sed 's/^file2_copy.o/file2_copy.o file2_copy.d/g' > file2_copy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_row_rd.cc | sed 's/^buf4_mat_irrep_row_rd.o/buf4_mat_irrep_row_rd.o buf4_mat_irrep_row_rd.d/g' > buf4_mat_irrep_row_rd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_wrt_block.cc | sed 's/^file4_mat_irrep_wrt_block.o/file4_mat_irrep_wrt_block.o file4_mat_irrep_wrt_block.d/g' > file4_mat_irrep_wrt_block.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_close.cc | sed 's/^file2_close.o/file2_close.o file2_close.d/g' > file2_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_row_init.cc | sed 's/^buf4_mat_irrep_row_init.o/buf4_mat_irrep_row_init.o buf4_mat_irrep_row_init.d/g' > buf4_mat_irrep_row_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_wrt.cc | sed 's/^file4_mat_irrep_wrt.o/file4_mat_irrep_wrt.o file4_mat_irrep_wrt.d/g' > file4_mat_irrep_wrt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_cache.cc | sed 's/^file2_cache.o/file2_cache.o file2_cache.d/g' > file2_cache.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_row_close.cc | sed 's/^buf4_mat_irrep_row_close.o/buf4_mat_irrep_row_close.o buf4_mat_irrep_row_close.d/g' > buf4_mat_irrep_row_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_row_zero.cc | sed 's/^file4_mat_irrep_row_zero.o/file4_mat_irrep_row_zero.o file4_mat_irrep_row_zero.d/g' > file4_mat_irrep_row_zero.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_axpy.cc | sed 's/^file2_axpy.o/file2_axpy.o file2_axpy.d/g' > file2_axpy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_rd_block.cc | sed 's/^buf4_mat_irrep_rd_block.o/buf4_mat_irrep_rd_block.o buf4_mat_irrep_rd_block.d/g' > buf4_mat_irrep_rd_block.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_row_wrt.cc | sed 's/^file4_mat_irrep_row_wrt.o/file4_mat_irrep_row_wrt.o file4_mat_irrep_row_wrt.d/g' > file4_mat_irrep_row_wrt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib error.cc | sed 's/^error.o/error.o error.d/g' > error.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_rd.cc | sed 's/^buf4_mat_irrep_rd.o/buf4_mat_irrep_rd.o buf4_mat_irrep_rd.d/g' > buf4_mat_irrep_rd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_row_rd.cc | sed 's/^file4_mat_irrep_row_rd.o/file4_mat_irrep_row_rd.o file4_mat_irrep_row_rd.d/g' > file4_mat_irrep_row_rd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dot24.cc | sed 's/^dot24.o/dot24.o dot24.d/g' > dot24.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_init_block.cc | sed 's/^buf4_mat_irrep_init_block.o/buf4_mat_irrep_init_block.o buf4_mat_irrep_init_block.d/g' > buf4_mat_irrep_init_block.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_row_init.cc | sed 's/^file4_mat_irrep_row_init.o/file4_mat_irrep_row_init.o file4_mat_irrep_row_init.d/g' > file4_mat_irrep_row_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dot23.cc | sed 's/^dot23.o/dot23.o dot23.d/g' > dot23.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_init.cc | sed 's/^buf4_mat_irrep_init.o/buf4_mat_irrep_init.o buf4_mat_irrep_init.d/g' > buf4_mat_irrep_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_row_close.cc | sed 's/^file4_mat_irrep_row_close.o/file4_mat_irrep_row_close.o file4_mat_irrep_row_close.d/g' > file4_mat_irrep_row_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dot14.cc | sed 's/^dot14.o/dot14.o dot14.d/g' > dot14.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_close_block.cc | sed 's/^buf4_mat_irrep_close_block.o/buf4_mat_irrep_close_block.o buf4_mat_irrep_close_block.d/g' > buf4_mat_irrep_close_block.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_rd_block.cc | sed 's/^file4_mat_irrep_rd_block.o/file4_mat_irrep_rd_block.o file4_mat_irrep_rd_block.d/g' > file4_mat_irrep_rd_block.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dot13.cc | sed 's/^dot13.o/dot13.o dot13.d/g' > dot13.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_mat_irrep_close.cc | sed 's/^buf4_mat_irrep_close.o/buf4_mat_irrep_close.o buf4_mat_irrep_close.d/g' > buf4_mat_irrep_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_rd.cc | sed 's/^file4_mat_irrep_rd.o/file4_mat_irrep_rd.o file4_mat_irrep_rd.d/g' > file4_mat_irrep_rd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib contract444.cc | sed 's/^contract444.o/contract444.o contract444.d/g' > contract444.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_init.cc | sed 's/^buf4_init.o/buf4_init.o buf4_init.d/g' > buf4_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_init.cc | sed 's/^file4_mat_irrep_init.o/file4_mat_irrep_init.o file4_mat_irrep_init.d/g' > file4_mat_irrep_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib contract442.cc | sed 's/^contract442.o/contract442.o contract442.d/g' > contract442.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_dump.cc | sed 's/^buf4_dump.o/buf4_dump.o buf4_dump.d/g' > buf4_dump.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_mat_irrep_close.cc | sed 's/^file4_mat_irrep_close.o/file4_mat_irrep_close.o file4_mat_irrep_close.d/g' > file4_mat_irrep_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib contract424.cc | sed 's/^contract424.o/contract424.o contract424.d/g' > contract424.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_dot.cc | sed 's/^buf4_dot.o/buf4_dot.o buf4_dot.d/g' > buf4_dot.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_init_nocache.cc | sed 's/^file4_init_nocache.o/file4_init_nocache.o file4_init_nocache.d/g' > file4_init_nocache.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib contract422.cc | sed 's/^contract422.o/contract422.o contract422.d/g' > contract422.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_dirprd.cc | sed 's/^buf4_dirprd.o/buf4_dirprd.o buf4_dirprd.d/g' > buf4_dirprd.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_init.cc | sed 's/^file4_init.o/file4_init.o file4_init.d/g' > file4_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib contract244.cc | sed 's/^contract244.o/contract244.o contract244.d/g' > contract244.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_copy.cc | sed 's/^buf4_copy.o/buf4_copy.o buf4_copy.d/g' > buf4_copy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_close.cc | sed 's/^file4_close.o/file4_close.o file4_close.d/g' > file4_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib contract222.cc | sed 's/^contract222.o/contract222.o contract222.d/g' > contract222.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_close.cc | sed 's/^buf4_close.o/buf4_close.o buf4_close.d/g' > buf4_close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file4_cache.cc | sed 's/^file4_cache.o/file4_cache.o file4_cache.d/g' > file4_cache.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib close.cc | sed 's/^close.o/close.o close.d/g' > close.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_axpy.cc | sed 's/^buf4_axpy.o/buf4_axpy.o buf4_axpy.d/g' > buf4_axpy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file2_trace.cc | sed 's/^file2_trace.o/file2_trace.o file2_trace.d/g' > file2_trace.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib buf4_symm2.cc | sed 's/^buf4_symm2.o/buf4_symm2.o buf4_symm2.d/g' > buf4_symm2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib 4mat_irrep_print.cc | sed 's/^4mat_irrep_print.o/4mat_irrep_print.o 4mat_irrep_print.d/g' > 4mat_irrep_print.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c 4mat_irrep_print.cc -o 4mat_irrep_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_symm2.cc -o buf4_symm2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_trace.cc -o file2_trace.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_axpy.cc -o buf4_axpy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c close.cc -o close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_cache.cc -o file4_cache.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_close.cc -o buf4_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c contract222.cc -o contract222.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_close.cc -o file4_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_copy.cc -o buf4_copy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c contract244.cc -o contract244.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_init.cc -o file4_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_dirprd.cc -o buf4_dirprd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c contract422.cc -o contract422.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_init_nocache.cc -o file4_init_nocache.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_dot.cc -o buf4_dot.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c contract424.cc -o contract424.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_close.cc -o file4_mat_irrep_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_dump.cc -o buf4_dump.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c contract442.cc -o contract442.o contract244.cc:364:35: warning: '&&' within '||' [-Wlogical-op-parentheses] if((sum_Y == 1) || (sum_Y == 2) && incore) dpd_trans4_close(&Yt); ~~ ~~~~~~~~~~~~~^~~~~~~~~ contract244.cc:364:35: note: place parentheses around the '&&' expression to silence this warning if((sum_Y == 1) || (sum_Y == 2) && incore) dpd_trans4_close(&Yt); ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_init.cc -o file4_mat_irrep_init.o contract422.cc:116:2: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_init.cc -o buf4_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c contract444.cc -o contract444.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_rd.cc -o file4_mat_irrep_rd.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_close.cc -o buf4_mat_irrep_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dot13.cc -o dot13.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_rd_block.cc -o file4_mat_irrep_rd_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_close_block.cc -o buf4_mat_irrep_close_block.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dot14.cc -o dot14.o buf4_mat_irrep_close.ccg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_close.cc -o file4_mat_irrep_row_close.o contract444.cc:53:11: warning: expression result unused [-Wunused-value] 1; ^ :164:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if(!Ytrans && !Xtrans || Ytrans && Xtrans) { ~~~~~~~~^~~~~~~~~~ ~~ contract444.cc:164:18: note: place parentheses around the '&&' expression to silence this warning if(!Ytrans && !Xtrans || Ytrans && Xtrans) { ^ ( ) contract444.cc:164:39: warning: '&&' within '||' [-Wlogical-op-parentheses] if(!Ytrans && !Xtrans || Ytrans && Xtrans) { ~~ ~~~~~~~^~~~~~~~~ contract444.cc:164:39: note: place parentheses around the '&&' expression to silence this warning if(!Ytrans && !Xtrans || Ytrans && Xtrans) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_init.cc -o buf4_mat_irrep_init.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dot23.cc -o dot23.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_init.cc -o file4_mat_irrep_row_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_init_block.cc -o buf4_mat_irrep_init_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dot24.cc -o dot24.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_rd.cc -o file4_mat_irrep_row_rd.o 2 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_rd.cc -o buf4_mat_irrep_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c error.cc -o error.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_wrt.cc -o file4_mat_irrep_row_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_rd_block.cc -o buf4_mat_irrep_rd_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_axpy.cc -o file2_axpy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_zero.cc -o file4_mat_irrep_row_zero.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_close.cc -o buf4_mat_irrep_row_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_cache.cc -o file2_cache.o buf4_mat_irrep_rd.cc:206:11: warning: expression result unused [-Wunused-value] 1; ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_wrt.cc -o file4_mat_irrep_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_init.cc -o buf4_mat_irrep_row_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_close.cc -o file2_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_wrt_block.cc -o file4_mat_irrep_wrt_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_rd.cc -o buf4_mat_irrep_row_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_copy.cc -o file2_copy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_print.cc -o file4_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_wrt.cc -o buf4_mat_irrep_row_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_dirprd.cc -o file2_dirprd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init.cc -o init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_zero.cc -o buf4_mat_irrep_row_zero.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_dot.cc -o file2_dot.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_close.cc -o trans4_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_shift13.cc -o buf4_mat_irrep_shift13.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_init.cc -o file2_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_init.cc -o trans4_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_shift31.cc -o buf4_mat_irrep_shift31.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_close.cc -o file2_mat_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_close.cc -o trans4_mat_irrep_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_wrt.cc -o buf4_mat_irrep_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_init.cc -o file2_mat_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_init.cc -o trans4_mat_irrep_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_wrt_block.cc -o buf4_mat_irrep_wrt_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_print.cc -o file2_mat_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_rd.cc -o trans4_mat_irrep_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_dot_self.cc -o buf4_dot_self.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_rd.cc -o file2_mat_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_shift13.cc -o trans4_mat_irrep_shift13.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_print.cc -o buf4_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_wrt.cc -o file2_mat_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_shift31.cc -o trans4_mat_irrep_shift31.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_scm.cc -o buf4_scm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_dot_self.cc -o file2_dot_self.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_wrt.cc -o trans4_mat_irrep_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_sort.cc -o buf4_sort.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_print.cc -o file2_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c set_default.cc -o set_default.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_axpbycz.cc -o file2_axpbycz.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_axpbycz.cc -o buf4_axpbycz.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_symm.cc -o buf4_symm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_scmcopy.cc -o buf4_scmcopy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_scm.cc -o file2_scm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_sort_ooc.cc -o buf4_sort_ooc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c block_matrix.cc -o block_matrix.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c memfree.cc -o memfree.o buf4_sort.cc:133:12: warning: 17 enumeration values not handled in switch: 'pqrs', 'psqr', 'psrq'... [-Wswitch] switch(index) { ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trace42_13.cc -o trace42_13.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_sort_axpy.cc -o buf4_sort_axpy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c 3d_sort.cc -o 3d_sort.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c T3_AAA.cc -o T3_AAA.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c T3_AAB.cc -o T3_AAB.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c T3_RHF.cc -o T3_RHF.o buf4_sort_ooc.cc:1109:1: warning: control reaches end of non-void function [-Wreturn-type] } g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c T3_RHF_ic.cc -o T3_RHF_ic.o ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cc3_sigma_RHF.cc -o cc3_sigma_RHF.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cc3_sigma_UHF.cc -o cc3_sigma_UHF.o buf4_sort_axpy.cc:2156:1: warning: control reaches end of non-void function [-Wreturn-type] } ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cc3_sigma_RHF_ic.cc -o cc3_sigma_RHF_ic.o 1 warning generated. 1 warning generated. 1 warning generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_dpd.a` rm -f ../../../lib/libPSI_dpd.a ar r ../../../lib/libPSI_dpd.a 4mat_irrep_print.o buf4_symm2.o file2_trace.o buf4_axpy.o close.o file4_cache.o buf4_close.o contract222.o file4_close.o buf4_copy.o contract244.o file4_init.o buf4_dirprd.o contract422.o file4_init_nocache.o buf4_dot.o contract424.o file4_mat_irrep_close.o buf4_dump.o contract442.o file4_mat_irrep_init.o buf4_init.o contract444.o file4_mat_irrep_rd.o buf4_mat_irrep_close.o dot13.o file4_mat_irrep_rd_block.o buf4_mat_irrep_close_block.o dot14.o file4_mat_irrep_row_close.o buf4_mat_irrep_init.o dot23.o file4_mat_irrep_row_init.o buf4_mat_irrep_init_block.o dot24.o file4_mat_irrep_row_rd.o buf4_mat_irrep_rd.o error.o file4_mat_irrep_row_wrt.o buf4_mat_irrep_rd_block.o file2_axpy.o file4_mat_irrep_row_zero.o buf4_mat_irrep_row_close.o file2_cache.o file4_mat_irrep_wrt.o buf4_mat_irrep_row_init.o file2_close.o file4_mat_irrep_wrt_block.o buf4_mat_irrep_row_rd.o file2_copy.o file4_print.o buf4_mat_irrep_row_wrt.o file2_dirprd.o init.o buf4_mat_irrep_row_zero.o file2_dot.o trans4_close.o buf4_mat_irrep_shift13.o file2_init.o trans4_init.o buf4_mat_irrep_shift31.o file2_mat_close.o trans4_mat_irrep_close.o buf4_mat_irrep_wrt.o file2_mat_init.o trans4_mat_irrep_init.o buf4_mat_irrep_wrt_block.o file2_mat_print.o trans4_mat_irrep_rd.o buf4_dot_self.o file2_mat_rd.o trans4_mat_irrep_shift13.o buf4_print.o file2_mat_wrt.o trans4_mat_irrep_shift31.o buf4_scm.o file2_dot_self.o trans4_mat_irrep_wrt.o buf4_sort.o file2_print.o set_default.o file2_axpbycz.o buf4_axpbycz.o buf4_symm.o buf4_scmcopy.o file2_scm.o buf4_sort_ooc.o block_matrix.o memfree.o trace42_13.o buf4_sort_axpy.o 3d_sort.o T3_AAA.o T3_AAB.o T3_RHF.o T3_RHF_ic.o cc3_sigma_RHF.o cc3_sigma_UHF.o cc3_sigma_RHF_ic.o ar: creating ../../../lib/libPSI_dpd.a ranlib ../../../lib/libPSI_dpd.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libdpd' ... Making in libutil ... Makefile:20: stl_string.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libutil' Makefile:20: combinations.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib combinations.cc | sed 's/^combinations.o/combinations.o combinations.d/g' > combinations.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib stl_string.cc | sed 's/^stl_string.o/stl_string.o stl_string.d/g' > stl_string.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c stl_string.cc -o stl_string.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c combinations.cc -o combinations.o /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_util.a` rm -f ../../../lib/libPSI_util.a ar r ../../../lib/libPSI_util.a stl_string.o combinations.o ar: creating ../../../lib/libPSI_util.a ranlib ../../../lib/libPSI_util.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libutil' ... Making in liboptions ... Makefile:20: liboptions.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/liboptions' g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib liboptions.cc | sed 's/^liboptions.o/liboptions.o liboptions.d/g' > liboptions.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c liboptions.cc -o liboptions.o /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_options.a` rm -f ../../../lib/libPSI_options.a ar r ../../../lib/libPSI_options.a liboptions.o ar: creating ../../../lib/libPSI_options.a ranlib ../../../lib/libPSI_options.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/liboptions' ... Making in libmoinfo ... Makefile:22: moinfo_model_space.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libmoinfo' Makefile:22: moinfo_mappings.d: No such file or directory Makefile:22: moinfo_slaterdeterminant.d: No such file or directory Makefile:22: moinfo_base.d: No such file or directory Makefile:22: moinfo_scf.d: No such file or directory Makefile:22: moinfo.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib moinfo.cc | sed 's/^moinfo.o/moinfo.o moinfo.d/g' > moinfo.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib moinfo_scf.cc | sed 's/^moinfo_scf.o/moinfo_scf.o moinfo_scf.d/g' > moinfo_scf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib moinfo_base.cc | sed 's/^moinfo_base.o/moinfo_base.o moinfo_base.d/g' > moinfo_base.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib moinfo_slaterdeterminant.cc | sed 's/^moinfo_slaterdeterminant.o/moinfo_slaterdeterminant.o moinfo_slaterdeterminant.d/g' > moinfo_slaterdeterminant.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib moinfo_mappings.cc | sed 's/^moinfo_mappings.o/moinfo_mappings.o moinfo_mappings.d/g' > moinfo_mappings.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib moinfo_model_space.cc | sed 's/^moinfo_model_space.o/moinfo_model_space.o moinfo_model_space.d/g' > moinfo_model_space.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c moinfo_model_space.cc -o moinfo_model_space.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c moinfo_mappings.cc -o moinfo_mappings.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c moinfo_slaterdeterminant.cc -o moinfo_slaterdeterminant.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c moinfo_base.cc -o moinfo_base.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c moinfo_scf.cc -o moinfo_scf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c moinfo.cc -o moinfo.o moinfo_slaterdeterminant.cc:55:26: warning: format specifies type 'char *' but the argument has type 'char' [-Wformat] fprintf(outfile,"%s",get_occupation_symbol(i)); ~~ ^~~~~~~~~~~~~~~~~~~~~~~~ %c moinfo_model_space.cc:286:10: warning: implicit conversion of NULL constant to 'int' [-Wnull-conversion] return(NULL); ~~~~~~ ^~~~ 0 moinfo_model_space.cc:303:10: warning: implicit conversion of NULL constant to 'int' [-Wnull-conversion] return(NULL); ~~~~~~ ^~~~ 0 1 warning generated. 2 warnings generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_moinfo.a` rm -f ../../../lib/libPSI_moinfo.a ar r ../../../lib/libPSI_moinfo.a moinfo_model_space.o moinfo_mappings.o moinfo_slaterdeterminant.o moinfo_base.o moinfo_scf.o moinfo.o ar: creating ../../../lib/libPSI_moinfo.a ranlib ../../../lib/libPSI_moinfo.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libmoinfo' ... Making in libbasis ... Makefile:19: basisset.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libbasis' Makefile:19: shell.d: No such file or directory Makefile:19: overlap.d: No such file or directory Makefile:19: osrecur.d: No such file or directory Makefile:19: gnorm.d: No such file or directory Makefile:19: rotation.d: No such file or directory Makefile:19: combinate.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib combinate.cc | sed 's/^combinate.o/combinate.o combinate.d/g' > combinate.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rotation.cc | sed 's/^rotation.o/rotation.o rotation.d/g' > rotation.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib gnorm.cc | sed 's/^gnorm.o/gnorm.o gnorm.d/g' > gnorm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib osrecur.cc | sed 's/^osrecur.o/osrecur.o osrecur.d/g' > osrecur.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib overlap.cc | sed 's/^overlap.o/overlap.o overlap.d/g' > overlap.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib shell.cc | sed 's/^shell.o/shell.o shell.d/g' > shell.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib basisset.cc | sed 's/^basisset.o/basisset.o basisset.d/g' > basisset.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c basisset.cc -o basisset.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c shell.cc -o shell.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c overlap.cc -o overlap.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c osrecur.cc -o osrecur.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c gnorm.cc -o gnorm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rotation.cc -o rotation.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c combinate.cc -o combinate.o /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_basis.a` rm -f ../../../lib/libPSI_basis.a ar r ../../../lib/libPSI_basis.a basisset.o shell.o overlap.o osrecur.o gnorm.o rotation.o combinate.o ar: creating ../../../lib/libPSI_basis.a ranlib ../../../lib/libPSI_basis.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libbasis' ... Making in libmints ... Makefile:28: basisset.d: No such file or directory make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libmints' Makefile:28: dipole.d: No such file or directory Makefile:28: eri.d: No such file or directory Makefile:28: gshell.d: No such file or directory Makefile:28: integral.d: No such file or directory Makefile:28: kinetic.d: No such file or directory Makefile:28: molecule.d: No such file or directory Makefile:28: onebody.d: No such file or directory Makefile:28: osrecur.d: No such file or directory Makefile:28: overlap.d: No such file or directory Makefile:28: potential.d: No such file or directory Makefile:28: quadrupole.d: No such file or directory Makefile:28: sobasis.d: No such file or directory Makefile:28: symmetry.d: No such file or directory Makefile:28: transform.d: No such file or directory Makefile:28: twobody.d: No such file or directory Makefile:28: factory.d: No such file or directory Makefile:28: matrix.d: No such file or directory Makefile:28: vector.d: No such file or directory Makefile:28: wavefunction.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib wavefunction.cc | sed 's/^wavefunction.o/wavefunction.o wavefunction.d/g' > wavefunction.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib vector.cc | sed 's/^vector.o/vector.o vector.d/g' > vector.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib matrix.cc | sed 's/^matrix.o/matrix.o matrix.d/g' > matrix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib factory.cc | sed 's/^factory.o/factory.o factory.d/g' > factory.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib twobody.cc | sed 's/^twobody.o/twobody.o twobody.d/g' > twobody.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform.cc | sed 's/^transform.o/transform.o transform.d/g' > transform.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib symmetry.cc | sed 's/^symmetry.o/symmetry.o symmetry.d/g' > symmetry.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sobasis.cc | sed 's/^sobasis.o/sobasis.o sobasis.d/g' > sobasis.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib quadrupole.cc | sed 's/^quadrupole.o/quadrupole.o quadrupole.d/g' > quadrupole.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib potential.cc | sed 's/^potential.o/potential.o potential.d/g' > potential.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib overlap.cc | sed 's/^overlap.o/overlap.o overlap.d/g' > overlap.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib osrecur.cc | sed 's/^osrecur.o/osrecur.o osrecur.d/g' > osrecur.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib onebody.cc | sed 's/^onebody.o/onebody.o onebody.d/g' > onebody.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib molecule.cc | sed 's/^molecule.o/molecule.o molecule.d/g' > molecule.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib kinetic.cc | sed 's/^kinetic.o/kinetic.o kinetic.d/g' > kinetic.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib integral.cc | sed 's/^integral.o/integral.o integral.d/g' > integral.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib gshell.cc | sed 's/^gshell.o/gshell.o gshell.d/g' > gshell.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib eri.cc | sed 's/^eri.o/eri.o eri.d/g' > eri.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dipole.cc | sed 's/^dipole.o/dipole.o dipole.d/g' > dipole.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib basisset.cc | sed 's/^basisset.o/basisset.o basisset.d/g' > basisset.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c basisset.cc -o basisset.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dipole.cc -o dipole.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c eri.cc -o eri.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c gshell.cc -o gshell.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c integral.cc -o integral.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c kinetic.cc -o kinetic.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c molecule.cc -o molecule.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c onebody.cc -o onebody.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c osrecur.cc -o osrecur.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c overlap.cc -o overlap.o In file included from In file included from dipole.cc:4: In file included from ./basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ basisset.cc:10: In file included from ./basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from eri.cc:6: In file included from /«PKGBUILDDIR»/src/lib/libmints/basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from integral.cc:1: In file included from /«PKGBUILDDIR»/src/lib/libmints/basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from kinetic.cc:3: In file included from /«PKGBUILDDIR»/src/lib/libmints/basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from molecule.cc:4: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from gshell.cc:5: In file included from /«PKGBUILDDIR»/src/lib/libmints/wavefunction.h:11: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from overlap.cc:4: In file included from /«PKGBUILDDIR»/src/lib/libmints/basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from onebody.cc:4: In file included from /«PKGBUILDDIR»/src/lib/libmints/basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from osrecur.cc:3: In file included from /«PKGBUILDDIR»/src/lib/libmints/wavefunction.h:11: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c potential.cc -o potential.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c quadrupole.cc -o quadrupole.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sobasis.cc -o sobasis.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c symmetry.cc -o symmetry.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transform.cc -o transform.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c twobody.cc -o twobody.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c factory.cc -o factory.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c matrix.cc -o matrix.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c vector.cc -o vector.o In file included from potential.cc:4: In file included from /«PKGBUILDDIR»/src/lib/libmints/basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from quadrupole.cc:3: In file included from /«PKGBUILDDIR»/src/lib/libmints/basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from symmetry.cc:10: In file included from /«PKGBUILDDIR»/src/lib/libmints/symmetry.h:13: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c wavefunction.cc -o wavefunction.o In file included from transform.cc:3: In file included from /«PKGBUILDDIR»/src/lib/libmints/wavefunction.h:11: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from twobody.cc:4: In file included from /«PKGBUILDDIR»/src/lib/libmints/basisset.h:14: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ 1 warning generated. In file included from matrix.cc:14: In file included from ./wavefunction.h:11: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ 1 warning generated. 1 warning generated. matrix.cc:553:18: warning: format string is not a string literal (potentially insecure) [-Wformat-security] fprintf(out, name_.c_str()); ^~~~~~~~~~~~~ In file included from wavefunction.cc:14: In file included from ./wavefunction.h:11: /«PKGBUILDDIR»/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ matrix.cc:1087:18: warning: format string is not a string literal (potentially insecure) [-Wformat-security] fprintf(out, name_.c_str()); ^~~~~~~~~~~~~ 1 warning generated. 1 warning generated. 1 warning generated. 3 warnings generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_mints.a` rm -f ../../../lib/libPSI_mints.a ar r ../../../lib/libPSI_mints.a basisset.o dipole.o eri.o gshell.o integral.o kinetic.o molecule.o onebody.o osrecur.o overlap.o potential.o quadrupole.o sobasis.o symmetry.o transform.o twobody.o factory.o matrix.o vector.o wavefunction.o ar: creating ../../../lib/libPSI_mints.a ranlib ../../../lib/libPSI_mints.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/lib/libmints' make[4]: Leaving directory '/«PKGBUILDDIR»/src/lib' Making in bin make[4]: Entering directory '/«PKGBUILDDIR»/src/bin' for dir in psi3 input cints cscf transqt transqt2 optking ccsort ccenergy cctriples cchbar cclambda ccdensity cceom ccresponse clag cphf detcas detcasman detci geom mp2 mp2r12 oeprop psiclean mocube localize stable response cis dboc extrema intder mcscf psimrcc nonbonded ; \ do \ (cd ${dir} && echo ... Making in ${dir} ... && make default) || exit 1; \ done ... Making in psi3 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/bin/psi3' Makefile:17: runcmd.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" runcmd.cc | sed 's/^runcmd.o/runcmd.o runcmd.d/g' > runcmd.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c gprgid.cc -o gprgid.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c psi3.cc -o psi3.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c parse_var.cc -o parse_var.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c runcmd.cc -o runcmd.o psi3.cc:956:11: warning: format specifies type 'int' but the argument has type 'time_t' (aka 'long') [-Wformat] total_time, ((double) total_time)/60.0); ^~~~~~~~~~ 1 warning generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../bin/psi3` g++ -o ../../../bin/psi3 gprgid.o psi3.o parse_var.o runcmd.o ../../../lib/libPSI_ciomr.a ../../../lib/libPSI_ipv1.a ../../../lib/libPSI_psio.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/bin/psi3' ... Making in input ... make[5]: Entering directory '/«PKGBUILDDIR»/src/bin/input' Makefile:24: input.d: No such file or directory Makefile:24: parsing.d: No such file or directory Makefile:24: read_cart.d: No such file or directory Makefile:24: read_zmat.d: No such file or directory Makefile:24: reorient.d: No such file or directory Makefile:24: io.d: No such file or directory Makefile:24: find_symmetry.d: No such file or directory Makefile:24: count_uniques.d: No such file or directory Makefile:24: functions.d: No such file or directory Makefile:24: sym_operations.d: No such file or directory Makefile:24: atom_num.d: No such file or directory Makefile:24: init_elem_names.d: No such file or directory Makefile:24: read_basis.d: No such file or directory Makefile:24: build_transmat.d: No such file or directory Makefile:24: build_cart2pureang.d: No such file or directory Makefile:24: build_so_classes.d: No such file or directory Makefile:24: build_usotao.d: No such file or directory Makefile:24: write_to_chkpt.d: No such file or directory Makefile:24: projection.d: No such file or directory Makefile:24: oe_osrr.d: No such file or directory Makefile:24: overlap.d: No such file or directory Makefile:24: gto.d: No such file or directory Makefile:24: oldcalc.d: No such file or directory Makefile:24: write_scf_to_chkpt.d: No such file or directory Makefile:24: globals.d: No such file or directory Makefile:24: read_chkpt.d: No such file or directory Makefile:24: read_charges.d: No such file or directory Makefile:24: read_geomdat.d: No such file or directory Makefile:24: linalg.d: No such file or directory Makefile:24: overlap_float.d: No such file or directory Makefile:24: oe_osrr_float.d: No such file or directory Makefile:24: freeze_orbs.d: No such file or directory Makefile:24: correlate.d: No such file or directory Makefile:24: build_cdsalc.d: No such file or directory Makefile:24: orient_fragments.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" orient_fragments.cc | sed 's/^orient_fragments.o/orient_fragments.o orient_fragments.d/g' > orient_fragments.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" build_cdsalc.cc | sed 's/^build_cdsalc.o/build_cdsalc.o build_cdsalc.d/g' > build_cdsalc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" correlate.cc | sed 's/^correlate.o/correlate.o correlate.d/g' > correlate.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" freeze_orbs.cc | sed 's/^freeze_orbs.o/freeze_orbs.o freeze_orbs.d/g' > freeze_orbs.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" oe_osrr_float.cc | sed 's/^oe_osrr_float.o/oe_osrr_float.o oe_osrr_float.d/g' > oe_osrr_float.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" overlap_float.cc | sed 's/^overlap_float.o/overlap_float.o overlap_float.d/g' > overlap_float.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" linalg.cc | sed 's/^linalg.o/linalg.o linalg.d/g' > linalg.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" read_geomdat.cc | sed 's/^read_geomdat.o/read_geomdat.o read_geomdat.d/g' > read_geomdat.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" read_charges.cc | sed 's/^read_charges.o/read_charges.o read_charges.d/g' > read_charges.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" read_chkpt.cc | sed 's/^read_chkpt.o/read_chkpt.o read_chkpt.d/g' > read_chkpt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" globals.cc | sed 's/^globals.o/globals.o globals.d/g' > globals.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" write_scf_to_chkpt.cc | sed 's/^write_scf_to_chkpt.o/write_scf_to_chkpt.o write_scf_to_chkpt.d/g' > write_scf_to_chkpt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" oldcalc.cc | sed 's/^oldcalc.o/oldcalc.o oldcalc.d/g' > oldcalc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" gto.cc | sed 's/^gto.o/gto.o gto.d/g' > gto.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" overlap.cc | sed 's/^overlap.o/overlap.o overlap.d/g' > overlap.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" oe_osrr.cc | sed 's/^oe_osrr.o/oe_osrr.o oe_osrr.d/g' > oe_osrr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" projection.cc | sed 's/^projection.o/projection.o projection.d/g' > projection.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" write_to_chkpt.cc | sed 's/^write_to_chkpt.o/write_to_chkpt.o write_to_chkpt.d/g' > write_to_chkpt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" build_usotao.cc | sed 's/^build_usotao.o/build_usotao.o build_usotao.d/g' > build_usotao.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" build_so_classes.cc | sed 's/^build_so_classes.o/build_so_classes.o build_so_classes.d/g' > build_so_classes.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" build_cart2pureang.cc | sed 's/^build_cart2pureang.o/build_cart2pureang.o build_cart2pureang.d/g' > build_cart2pureang.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" build_transmat.cc | sed 's/^build_transmat.o/build_transmat.o build_transmat.d/g' > build_transmat.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" read_basis.cc | sed 's/^read_basis.o/read_basis.o read_basis.d/g' > read_basis.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" init_elem_names.cc | sed 's/^init_elem_names.o/init_elem_names.o init_elem_names.d/g' > init_elem_names.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" atom_num.cc | sed 's/^atom_num.o/atom_num.o atom_num.d/g' > atom_num.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" sym_operations.cc | sed 's/^sym_operations.o/sym_operations.o sym_operations.d/g' > sym_operations.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" functions.cc | sed 's/^functions.o/functions.o functions.d/g' > functions.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" count_uniques.cc | sed 's/^count_uniques.o/count_uniques.o count_uniques.d/g' > count_uniques.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" find_symmetry.cc | sed 's/^find_symmetry.o/find_symmetry.o find_symmetry.d/g' > find_symmetry.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" io.cc | sed 's/^io.o/io.o io.d/g' > io.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" reorient.cc | sed 's/^reorient.o/reorient.o reorient.d/g' > reorient.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" read_zmat.cc | sed 's/^read_zmat.o/read_zmat.o read_zmat.d/g' > read_zmat.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" read_cart.cc | sed 's/^read_cart.o/read_cart.o read_cart.d/g' > read_cart.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" parsing.cc | sed 's/^parsing.o/parsing.o parsing.d/g' > parsing.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" input.cc | sed 's/^input.o/input.o input.d/g' > input.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c input.cc -o input.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c parsing.cc -o parsing.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c read_cart.cc -o read_cart.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c read_zmat.cc -o read_zmat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c reorient.cc -o reorient.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c io.cc -o io.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c find_symmetry.cc -o find_symmetry.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c count_uniques.cc -o count_uniques.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c functions.cc -o functions.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c sym_operations.cc -o sym_operations.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c atom_num.cc -o atom_num.o find_symmetry.cc:263:7: warning: add explicit braces to avoid dangling else [-Wdangling-else] else ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c init_elem_names.cc -o init_elem_names.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c read_basis.cc -o read_basis.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_transmat.cc -o build_transmat.o atom_num.cc:345:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] else if (i = atoi(A)) { ~~^~~~~~~~~ atom_num.cc:345:12: note: place parentheses around the assignment to silence this warning else if (i = atoi(A)) { ^ ( ) atom_num.cc:345:12: note: use '==' to turn this assignment into an equality comparison else if (i = atoi(A)) { ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_cart2pureang.cc -o build_cart2pureang.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_so_classes.cc -o build_so_classes.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_usotao.cc -o build_usotao.o 1 warning generated. read_basis.cc:341:1: warning: control may reach end of non-void function [-Wreturn-type] } ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c write_to_chkpt.cc -o write_to_chkpt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c projection.cc -o projection.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c oe_osrr.cc -o oe_osrr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c overlap.cc -o overlap.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c gto.cc -o gto.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c oldcalc.cc -o oldcalc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c write_scf_to_chkpt.cc -o write_scf_to_chkpt.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c globals.cc -o globals.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c read_chkpt.cc -o read_chkpt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c read_charges.cc -o read_charges.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c read_geomdat.cc -o read_geomdat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c linalg.cc -o linalg.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c overlap_float.cc -o overlap_float.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c oe_osrr_float.cc -o oe_osrr_float.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c freeze_orbs.cc -o freeze_orbs.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c correlate.cc -o correlate.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_cdsalc.cc -o build_cdsalc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c orient_fragments.cc -o orient_fragments.o /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../bin/input` g++ -o ../../../bin/input input.o parsing.o read_cart.o read_zmat.o reorient.o io.o find_symmetry.o count_uniques.o functions.o sym_operations.o atom_num.o init_elem_names.o read_basis.o build_transmat.o build_cart2pureang.o build_so_classes.o build_usotao.o write_to_chkpt.o projection.o oe_osrr.o overlap.o gto.o oldcalc.o write_scf_to_chkpt.o globals.o read_chkpt.o read_charges.o read_geomdat.o linalg.o overlap_float.o oe_osrr_float.o freeze_orbs.o correlate.o build_cdsalc.o orient_fragments.o ../../../lib/libPSI_qt.a ../../../lib/libPSI_chkpt.a ../../../lib/libPSI_iwl.a ../../../lib/libPSI_psio.a ../../../lib/libPSI_ciomr.a ../../../lib/libPSI_ipv1.a make[5]: Leaving directory '/«PKGBUILDDIR»/src/bin/input' ... Making in cints ... make[5]: Entering directory '/«PKGBUILDDIR»/src/bin/cints' Makefile:145: cc_bt2.d: No such file or directory Makefile:145: cc_bt2_thread.d: No such file or directory Makefile:145: cc_bt2_thread_symm.d: No such file or directory Makefile:145: direct_cc.d: No such file or directory Makefile:145: bas_comp_functions.d: No such file or directory Makefile:145: calc_close_basis.d: No such file or directory Makefile:145: calc_close_basis_u.d: No such file or directory Makefile:145: calc_den.d: No such file or directory Makefile:145: calc_den_fast.d: No such file or directory Makefile:145: calc_den_new.d: No such file or directory Makefile:145: calc_den_u.d: No such file or directory Makefile:145: calc_grad_fast.d: No such file or directory Makefile:145: dft_init.d: No such file or directory Makefile:145: free_grid_structs.d: No such file or directory Makefile:145: functional.d: No such file or directory Makefile:145: functional_u.d: No such file or directory Makefile:145: grid_init.d: No such file or directory Makefile:145: init_close_shell_info.d: No such file or directory Makefile:145: init_prun_conc_grid.d: No such file or directory Makefile:145: init_prun_prim_atomic_grid.d: No such file or directory Makefile:145: init_unf_conc_grid.d: No such file or directory Makefile:145: init_unf_prim_atomic_grid.d: No such file or directory Makefile:145: lebedev_init.d: No such file or directory Makefile:145: pade.d: No such file or directory Makefile:145: weighting.d: No such file or directory Makefile:145: xc_fock.d: No such file or directory Makefile:145: xc_fock_u.d: No such file or directory Makefile:145: xc_grad_fock.d: No such file or directory Makefile:145: deriv1.d: No such file or directory Makefile:145: deriv1_quartet_data.d: No such file or directory Makefile:145: enuc_deriv1.d: No such file or directory Makefile:145: file11.d: No such file or directory Makefile:145: oe_deriv1.d: No such file or directory Makefile:145: oe_deriv1_darwin1.d: No such file or directory Makefile:145: oe_deriv1_darwin1_test.d: No such file or directory Makefile:145: oe_deriv1_ints.d: No such file or directory Makefile:145: oe_deriv1_mvc.d: No such file or directory Makefile:145: oe_deriv1_mvc_test.d: No such file or directory Makefile:145: oe_deriv1_osrr.d: No such file or directory Makefile:145: rot_inv.d: No such file or directory Makefile:145: symmetrize_deriv1.d: No such file or directory Makefile:145: te_deriv1_corr.d: No such file or directory Makefile:145: te_deriv1_ints.d: No such file or directory Makefile:145: te_deriv1_print.d: No such file or directory Makefile:145: te_deriv1_scf.d: No such file or directory Makefile:145: te_deriv1_scf_thread.d: No such file or directory Makefile:145: te_deriv1_scf_thread_symm.d: No such file or directory Makefile:145: deriv2.d: No such file or directory Makefile:145: enuc_deriv2.d: No such file or directory Makefile:145: oe_deriv2.d: No such file or directory Makefile:145: oe_deriv2_osrr.d: No such file or directory Makefile:145: symmetrize.d: No such file or directory Makefile:145: te_deriv2_scf.d: No such file or directory Makefile:145: te_deriv2_scf_symm.d: No such file or directory Makefile:145: oe_ints.d: No such file or directory Makefile:145: oe_osrr.d: No such file or directory Makefile:145: te_ints.d: No such file or directory Makefile:145: fock.d: No such file or directory Makefile:145: hash.d: No such file or directory Makefile:145: hf_fock.d: No such file or directory Makefile:145: hf_fock_thread.d: No such file or directory Makefile:145: scf_parsing.d: No such file or directory Makefile:145: giao_deriv.d: No such file or directory Makefile:145: giao_oe_deriv.d: No such file or directory Makefile:145: giao_te_deriv.d: No such file or directory Makefile:145: mp2.d: No such file or directory Makefile:145: rmp2_energy.d: No such file or directory Makefile:145: rmp2_energy_thread.d: No such file or directory Makefile:145: mp2r12.d: No such file or directory Makefile:145: r12_quartet_data.d: No such file or directory Makefile:145: rmp2r12_energy.d: No such file or directory Makefile:145: rmp2r12_energy_thread.d: No such file or directory Makefile:145: ump2r12_energy_aa.d: No such file or directory Makefile:145: ump2r12_energy_bb.d: No such file or directory Makefile:145: ump2r12_energy_thread_aa.d: No such file or directory Makefile:145: ump2r12_energy_thread_bb.d: No such file or directory Makefile:145: mkpt2.d: No such file or directory Makefile:145: mkpt2_ints.d: No such file or directory Makefile:145: mkpt2_ints_thread.d: No such file or directory Makefile:145: read_mo_spaces.d: No such file or directory Makefile:145: angmom_ints.d: No such file or directory Makefile:145: moment_deriv1.d: No such file or directory Makefile:145: moment_ints.d: No such file or directory Makefile:145: oeprop_ints.d: No such file or directory Makefile:145: basisset.d: No such file or directory Makefile:145: ccinfo.d: No such file or directory Makefile:145: cdsalc.d: No such file or directory Makefile:145: compute_eri.d: No such file or directory Makefile:145: compute_scf_opdm.d: No such file or directory Makefile:145: dcr.d: No such file or directory Makefile:145: fjt.d: No such file or directory Makefile:145: gto.d: No such file or directory Makefile:145: int_fjt.d: No such file or directory Makefile:145: iwl_tebuf.d: No such file or directory Makefile:145: moinfo.d: No such file or directory Makefile:145: moinfo_corr.d: No such file or directory Makefile:145: molecule.d: No such file or directory Makefile:145: norm_quartet.d: No such file or directory Makefile:145: prints.d: No such file or directory Makefile:145: quartet_data.d: No such file or directory Makefile:145: quartet_permutations.d: No such file or directory Makefile:145: rad_extent.d: No such file or directory Makefile:145: read_gen_opdm.d: No such file or directory Makefile:145: read_scf_occ_evec.d: No such file or directory Makefile:145: read_scf_opdm.d: No such file or directory Makefile:145: schwartz.d: No such file or directory Makefile:145: shell_block_matrix.d: No such file or directory Makefile:145: shell_pairs.d: No such file or directory Makefile:145: small_fns.d: No such file or directory Makefile:145: symm.d: No such file or directory Makefile:145: taylor_fm_eval.d: No such file or directory Makefile:145: transform.d: No such file or directory Makefile:145: transmat.d: No such file or directory Makefile:145: check_max_am.d: No such file or directory Makefile:145: gprgid.d: No such file or directory Makefile:145: init_globals.d: No such file or directory Makefile:145: main.d: No such file or directory Makefile:145: parsing.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT parsing.cc | sed 's/^parsing.o/parsing.o parsing.d/g' > parsing.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT main.cc | sed 's/^main.o/main.o main.d/g' > main.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT init_globals.cc | sed 's/^init_globals.o/init_globals.o init_globals.d/g' > init_globals.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT gprgid.cc | sed 's/^gprgid.o/gprgid.o gprgid.d/g' > gprgid.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT check_max_am.cc | sed 's/^check_max_am.o/check_max_am.o check_max_am.d/g' > check_max_am.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/transmat.cc | sed 's/^transmat.o/transmat.o transmat.d/g' > transmat.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/transform.cc | sed 's/^transform.o/transform.o transform.d/g' > transform.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/taylor_fm_eval.cc | sed 's/^taylor_fm_eval.o/taylor_fm_eval.o taylor_fm_eval.d/g' > taylor_fm_eval.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/symm.cc | sed 's/^symm.o/symm.o symm.d/g' > symm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/small_fns.cc | sed 's/^small_fns.o/small_fns.o small_fns.d/g' > small_fns.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/shell_pairs.cc | sed 's/^shell_pairs.o/shell_pairs.o shell_pairs.d/g' > shell_pairs.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/shell_block_matrix.cc | sed 's/^shell_block_matrix.o/shell_block_matrix.o shell_block_matrix.d/g' > shell_block_matrix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/schwartz.cc | sed 's/^schwartz.o/schwartz.o schwartz.d/g' > schwartz.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_opdm.cc | sed 's/^read_scf_opdm.o/read_scf_opdm.o read_scf_opdm.d/g' > read_scf_opdm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_occ_evec.cc | sed 's/^read_scf_occ_evec.o/read_scf_occ_evec.o read_scf_occ_evec.d/g' > read_scf_occ_evec.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/read_gen_opdm.cc | sed 's/^read_gen_opdm.o/read_gen_opdm.o read_gen_opdm.d/g' > read_gen_opdm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/rad_extent.cc | sed 's/^rad_extent.o/rad_extent.o rad_extent.d/g' > rad_extent.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/quartet_permutations.cc | sed 's/^quartet_permutations.o/quartet_permutations.o quartet_permutations.d/g' > quartet_permutations.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/quartet_data.cc | sed 's/^quartet_data.o/quartet_data.o quartet_data.d/g' > quartet_data.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/prints.cc | sed 's/^prints.o/prints.o prints.d/g' > prints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/norm_quartet.cc | sed 's/^norm_quartet.o/norm_quartet.o norm_quartet.d/g' > norm_quartet.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/molecule.cc | sed 's/^molecule.o/molecule.o molecule.d/g' > molecule.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/moinfo_corr.cc | sed 's/^moinfo_corr.o/moinfo_corr.o moinfo_corr.d/g' > moinfo_corr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/moinfo.cc | sed 's/^moinfo.o/moinfo.o moinfo.d/g' > moinfo.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/iwl_tebuf.cc | sed 's/^iwl_tebuf.o/iwl_tebuf.o iwl_tebuf.d/g' > iwl_tebuf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/int_fjt.cc | sed 's/^int_fjt.o/int_fjt.o int_fjt.d/g' > int_fjt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/gto.cc | sed 's/^gto.o/gto.o gto.d/g' > gto.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/fjt.cc | sed 's/^fjt.o/fjt.o fjt.d/g' > fjt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/dcr.cc | sed 's/^dcr.o/dcr.o dcr.d/g' > dcr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/compute_scf_opdm.cc | sed 's/^compute_scf_opdm.o/compute_scf_opdm.o compute_scf_opdm.d/g' > compute_scf_opdm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/compute_eri.cc | sed 's/^compute_eri.o/compute_eri.o compute_eri.d/g' > compute_eri.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/cdsalc.cc | sed 's/^cdsalc.o/cdsalc.o cdsalc.d/g' > cdsalc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/ccinfo.cc | sed 's/^ccinfo.o/ccinfo.o ccinfo.d/g' > ccinfo.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Tools/basisset.cc | sed 's/^basisset.o/basisset.o basisset.d/g' > basisset.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/OEProp_Ints/oeprop_ints.cc | sed 's/^oeprop_ints.o/oeprop_ints.o oeprop_ints.d/g' > oeprop_ints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/OEProp_Ints/moment_ints.cc | sed 's/^moment_ints.o/moment_ints.o moment_ints.d/g' > moment_ints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/OEProp_Ints/moment_deriv1.cc | sed 's/^moment_deriv1.o/moment_deriv1.o moment_deriv1.d/g' > moment_deriv1.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/OEProp_Ints/angmom_ints.cc | sed 's/^angmom_ints.o/angmom_ints.o angmom_ints.d/g' > angmom_ints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MkPT2/read_mo_spaces.cc | sed 's/^read_mo_spaces.o/read_mo_spaces.o read_mo_spaces.d/g' > read_mo_spaces.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MkPT2/mkpt2_ints_thread.cc | sed 's/^mkpt2_ints_thread.o/mkpt2_ints_thread.o mkpt2_ints_thread.d/g' > mkpt2_ints_thread.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MkPT2/mkpt2_ints.cc | sed 's/^mkpt2_ints.o/mkpt2_ints.o mkpt2_ints.d/g' > mkpt2_ints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MkPT2/mkpt2.cc | sed 's/^mkpt2.o/mkpt2.o mkpt2.d/g' > mkpt2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_thread_bb.cc | sed 's/^ump2r12_energy_thread_bb.o/ump2r12_energy_thread_bb.o ump2r12_energy_thread_bb.d/g' > ump2r12_energy_thread_bb.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_thread_aa.cc | sed 's/^ump2r12_energy_thread_aa.o/ump2r12_energy_thread_aa.o ump2r12_energy_thread_aa.d/g' > ump2r12_energy_thread_aa.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_bb.cc | sed 's/^ump2r12_energy_bb.o/ump2r12_energy_bb.o ump2r12_energy_bb.d/g' > ump2r12_energy_bb.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_aa.cc | sed 's/^ump2r12_energy_aa.o/ump2r12_energy_aa.o ump2r12_energy_aa.d/g' > ump2r12_energy_aa.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2R12/rmp2r12_energy_thread.cc | sed 's/^rmp2r12_energy_thread.o/rmp2r12_energy_thread.o rmp2r12_energy_thread.d/g' > rmp2r12_energy_thread.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2R12/rmp2r12_energy.cc | sed 's/^rmp2r12_energy.o/rmp2r12_energy.o rmp2r12_energy.d/g' > rmp2r12_energy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2R12/r12_quartet_data.cc | sed 's/^r12_quartet_data.o/r12_quartet_data.o r12_quartet_data.d/g' > r12_quartet_data.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2R12/mp2r12.cc | sed 's/^mp2r12.o/mp2r12.o mp2r12.d/g' > mp2r12.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2/rmp2_energy_thread.cc | sed 's/^rmp2_energy_thread.o/rmp2_energy_thread.o rmp2_energy_thread.d/g' > rmp2_energy_thread.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2/rmp2_energy.cc | sed 's/^rmp2_energy.o/rmp2_energy.o rmp2_energy.d/g' > rmp2_energy.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/MP2/mp2.cc | sed 's/^mp2.o/mp2.o mp2.d/g' > mp2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv/giao_te_deriv.cc | sed 's/^giao_te_deriv.o/giao_te_deriv.o giao_te_deriv.d/g' > giao_te_deriv.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv/giao_oe_deriv.cc | sed 's/^giao_oe_deriv.o/giao_oe_deriv.o giao_oe_deriv.d/g' > giao_oe_deriv.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv/giao_deriv.cc | sed 's/^giao_deriv.o/giao_deriv.o giao_deriv.d/g' > giao_deriv.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Fock/scf_parsing.cc | sed 's/^scf_parsing.o/scf_parsing.o scf_parsing.d/g' > scf_parsing.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc | sed 's/^hf_fock_thread.o/hf_fock_thread.o hf_fock_thread.d/g' > hf_fock_thread.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock.cc | sed 's/^hf_fock.o/hf_fock.o hf_fock.d/g' > hf_fock.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Fock/hash.cc | sed 's/^hash.o/hash.o hash.d/g' > hash.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Fock/fock.cc | sed 's/^fock.o/fock.o fock.d/g' > fock.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc | sed 's/^te_ints.o/te_ints.o te_ints.d/g' > te_ints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Ints/oe_osrr.cc | sed 's/^oe_osrr.o/oe_osrr.o oe_osrr.d/g' > oe_osrr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Ints/oe_ints.cc | sed 's/^oe_ints.o/oe_ints.o oe_ints.d/g' > oe_ints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc | sed 's/^te_deriv2_scf_symm.o/te_deriv2_scf_symm.o te_deriv2_scf_symm.d/g' > te_deriv2_scf_symm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf.cc | sed 's/^te_deriv2_scf.o/te_deriv2_scf.o te_deriv2_scf.d/g' > te_deriv2_scf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/symmetrize.cc | sed 's/^symmetrize.o/symmetrize.o symmetrize.d/g' > symmetrize.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/oe_deriv2_osrr.cc | sed 's/^oe_deriv2_osrr.o/oe_deriv2_osrr.o oe_deriv2_osrr.d/g' > oe_deriv2_osrr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/oe_deriv2.cc | sed 's/^oe_deriv2.o/oe_deriv2.o oe_deriv2.d/g' > oe_deriv2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/enuc_deriv2.cc | sed 's/^enuc_deriv2.o/enuc_deriv2.o enuc_deriv2.d/g' > enuc_deriv2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/deriv2.cc | sed 's/^deriv2.o/deriv2.o deriv2.d/g' > deriv2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc | sed 's/^te_deriv1_scf_thread_symm.o/te_deriv1_scf_thread_symm.o te_deriv1_scf_thread_symm.d/g' > te_deriv1_scf_thread_symm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc | sed 's/^te_deriv1_scf_thread.o/te_deriv1_scf_thread.o te_deriv1_scf_thread.d/g' > te_deriv1_scf_thread.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf.cc | sed 's/^te_deriv1_scf.o/te_deriv1_scf.o te_deriv1_scf.d/g' > te_deriv1_scf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_print.cc | sed 's/^te_deriv1_print.o/te_deriv1_print.o te_deriv1_print.d/g' > te_deriv1_print.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_ints.cc | sed 's/^te_deriv1_ints.o/te_deriv1_ints.o te_deriv1_ints.d/g' > te_deriv1_ints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc | sed 's/^te_deriv1_corr.o/te_deriv1_corr.o te_deriv1_corr.d/g' > te_deriv1_corr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/symmetrize_deriv1.cc | sed 's/^symmetrize_deriv1.o/symmetrize_deriv1.o symmetrize_deriv1.d/g' > symmetrize_deriv1.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/rot_inv.cc | sed 's/^rot_inv.o/rot_inv.o rot_inv.d/g' > rot_inv.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_osrr.cc | sed 's/^oe_deriv1_osrr.o/oe_deriv1_osrr.o oe_deriv1_osrr.d/g' > oe_deriv1_osrr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_mvc_test.cc | sed 's/^oe_deriv1_mvc_test.o/oe_deriv1_mvc_test.o oe_deriv1_mvc_test.d/g' > oe_deriv1_mvc_test.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_mvc.cc | sed 's/^oe_deriv1_mvc.o/oe_deriv1_mvc.o oe_deriv1_mvc.d/g' > oe_deriv1_mvc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_ints.cc | sed 's/^oe_deriv1_ints.o/oe_deriv1_ints.o oe_deriv1_ints.d/g' > oe_deriv1_ints.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_darwin1_test.cc | sed 's/^oe_deriv1_darwin1_test.o/oe_deriv1_darwin1_test.o oe_deriv1_darwin1_test.d/g' > oe_deriv1_darwin1_test.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_darwin1.cc | sed 's/^oe_deriv1_darwin1.o/oe_deriv1_darwin1.o oe_deriv1_darwin1.d/g' > oe_deriv1_darwin1.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1.cc | sed 's/^oe_deriv1.o/oe_deriv1.o oe_deriv1.d/g' > oe_deriv1.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/file11.cc | sed 's/^file11.o/file11.o file11.d/g' > file11.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/enuc_deriv1.cc | sed 's/^enuc_deriv1.o/enuc_deriv1.o enuc_deriv1.d/g' > enuc_deriv1.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/deriv1_quartet_data.cc | sed 's/^deriv1_quartet_data.o/deriv1_quartet_data.o deriv1_quartet_data.d/g' > deriv1_quartet_data.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/deriv1.cc | sed 's/^deriv1.o/deriv1.o deriv1.d/g' > deriv1.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/xc_grad_fock.cc | sed 's/^xc_grad_fock.o/xc_grad_fock.o xc_grad_fock.d/g' > xc_grad_fock.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/xc_fock_u.cc | sed 's/^xc_fock_u.o/xc_fock_u.o xc_fock_u.d/g' > xc_fock_u.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/xc_fock.cc | sed 's/^xc_fock.o/xc_fock.o xc_fock.d/g' > xc_fock.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/weighting.cc | sed 's/^weighting.o/weighting.o weighting.d/g' > weighting.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/pade.cc | sed 's/^pade.o/pade.o pade.d/g' > pade.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/lebedev_init.cc | sed 's/^lebedev_init.o/lebedev_init.o lebedev_init.d/g' > lebedev_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/init_unf_prim_atomic_grid.cc | sed 's/^init_unf_prim_atomic_grid.o/init_unf_prim_atomic_grid.o init_unf_prim_atomic_grid.d/g' > init_unf_prim_atomic_grid.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/init_unf_conc_grid.cc | sed 's/^init_unf_conc_grid.o/init_unf_conc_grid.o init_unf_conc_grid.d/g' > init_unf_conc_grid.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/init_prun_prim_atomic_grid.cc | sed 's/^init_prun_prim_atomic_grid.o/init_prun_prim_atomic_grid.o init_prun_prim_atomic_grid.d/g' > init_prun_prim_atomic_grid.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/init_prun_conc_grid.cc | sed 's/^init_prun_conc_grid.o/init_prun_conc_grid.o init_prun_conc_grid.d/g' > init_prun_conc_grid.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/init_close_shell_info.cc | sed 's/^init_close_shell_info.o/init_close_shell_info.o init_close_shell_info.d/g' > init_close_shell_info.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/grid_init.cc | sed 's/^grid_init.o/grid_init.o grid_init.d/g' > grid_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/functional_u.cc | sed 's/^functional_u.o/functional_u.o functional_u.d/g' > functional_u.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/functional.cc | sed 's/^functional.o/functional.o functional.d/g' > functional.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/free_grid_structs.cc | sed 's/^free_grid_structs.o/free_grid_structs.o free_grid_structs.d/g' > free_grid_structs.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/dft_init.cc | sed 's/^dft_init.o/dft_init.o dft_init.d/g' > dft_init.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/calc_grad_fast.cc | sed 's/^calc_grad_fast.o/calc_grad_fast.o calc_grad_fast.d/g' > calc_grad_fast.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/calc_den_u.cc | sed 's/^calc_den_u.o/calc_den_u.o calc_den_u.d/g' > calc_den_u.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/calc_den_new.cc | sed 's/^calc_den_new.o/calc_den_new.o calc_den_new.d/g' > calc_den_new.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/calc_den_fast.cc | sed 's/^calc_den_fast.o/calc_den_fast.o calc_den_fast.d/g' > calc_den_fast.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/calc_den.cc | sed 's/^calc_den.o/calc_den.o calc_den.d/g' > calc_den.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/calc_close_basis_u.cc | sed 's/^calc_close_basis_u.o/calc_close_basis_u.o calc_close_basis_u.d/g' > calc_close_basis_u.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/calc_close_basis.cc | sed 's/^calc_close_basis.o/calc_close_basis.o calc_close_basis.d/g' > calc_close_basis.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/DFT/bas_comp_functions.cc | sed 's/^bas_comp_functions.o/bas_comp_functions.o bas_comp_functions.d/g' > bas_comp_functions.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/CC/direct_cc.cc | sed 's/^direct_cc.o/direct_cc.o direct_cc.d/g' > direct_cc.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/CC/cc_bt2_thread_symm.cc | sed 's/^cc_bt2_thread_symm.o/cc_bt2_thread_symm.o cc_bt2_thread_symm.d/g' > cc_bt2_thread_symm.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/CC/cc_bt2_thread.cc | sed 's/^cc_bt2_thread.o/cc_bt2_thread.o cc_bt2_thread.d/g' > cc_bt2_thread.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT /«PKGBUILDDIR»/src/bin/cints/CC/cc_bt2.cc | sed 's/^cc_bt2.o/cc_bt2.o cc_bt2.d/g' > cc_bt2.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/CC/cc_bt2.cc -o cc_bt2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/CC/cc_bt2_thread.cc -o cc_bt2_thread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/CC/cc_bt2_thread_symm.cc -o cc_bt2_thread_symm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/CC/direct_cc.cc -o direct_cc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/bas_comp_functions.cc -o bas_comp_functions.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/calc_close_basis.cc -o calc_close_basis.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/calc_close_basis_u.cc -o calc_close_basis_u.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/calc_den.cc -o calc_den.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/calc_den_fast.cc -o calc_den_fast.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/calc_den_new.cc -o calc_den_new.o /«PKGBUILDDIR»/src/bin/cints/CC/cc_bt2.ccg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/calc_den_u.cc -o calc_den_u.o :99:20: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] cc_bt2_thread( (void *) (UserOptions.num_threads - 1) ); ^ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/calc_grad_fast.cc -o calc_grad_fast.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/dft_init.cc -o dft_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/free_grid_structs.cc -o free_grid_structs.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/functional.cc -o functional.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/functional_u.cc -o functional_u.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/grid_init.cc -o grid_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/init_close_shell_info.cc -o init_close_shell_info.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/init_prun_conc_grid.cc -o init_prun_conc_grid.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/init_prun_prim_atomic_grid.cc -o init_prun_prim_atomic_grid.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/init_unf_conc_grid.cc -o init_unf_conc_grid.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/init_unf_prim_atomic_grid.cc -o init_unf_prim_atomic_grid.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/lebedev_init.cc -o lebedev_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/pade.cc -o pade.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/weighting.cc -o weighting.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/xc_fock.cc -o xc_fock.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/xc_fock_u.cc -o xc_fock_u.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/DFT/xc_grad_fock.cc -o xc_grad_fock.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/deriv1.cc -o deriv1.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/deriv1_quartet_data.cc -o deriv1_quartet_data.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/enuc_deriv1.cc -o enuc_deriv1.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/file11.cc -o file11.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1.cc -o oe_deriv1.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_darwin1.cc -o oe_deriv1_darwin1.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_darwin1_test.cc -o oe_deriv1_darwin1_test.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_ints.cc -o oe_deriv1_ints.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_mvc.cc -o oe_deriv1_mvc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_mvc_test.cc -o oe_deriv1_mvc_test.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/oe_deriv1_osrr.cc -o oe_deriv1_osrr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/rot_inv.cc -o rot_inv.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/symmetrize_deriv1.cc -o symmetrize_deriv1.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc -o te_deriv1_corr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_ints.cc -o te_deriv1_ints.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_print.cc -o te_deriv1_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf.cc -o te_deriv1_scf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc -o te_deriv1_scf_thread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc -o te_deriv1_scf_thread_symm.o /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc:227:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc:227:19: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc:227:43: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~ ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc:227:43: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf.cc:63:30: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] te_deriv1_scf_thread_symm( (void *) (UserOptions.num_threads - 1) ); ^ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/deriv2.cc -o deriv2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/enuc_deriv2.cc -o enuc_deriv2.o /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:19: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:43: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~ ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:43: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc:310:21: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usi == usk && usj == usl || usi == usl && usj == usk) ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc:310:21: note: place parentheses around the '&&' expression to silence this warning if (usi == usk && usj == usl || usi == usl && usj == usk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc:310:49: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usi == usk && usj == usl || usi == usl && usj == usk) ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc:310:49: note: place parentheses around the '&&' expression to silence this warning if (usi == usk && usj == usl || usi == usl && usj == usk) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/oe_deriv2.cc -o oe_deriv2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/oe_deriv2_osrr.cc -o oe_deriv2_osrr.o 2 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/symmetrize.cc -o symmetrize.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf.cc -o te_deriv2_scf.o 2 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc -o te_deriv2_scf_symm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Ints/oe_ints.cc -o oe_ints.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Ints/oe_osrr.cc -o oe_osrr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc -o te_ints.o /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf.cc:636:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf.cc:636:19: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf.cc:636:43: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~ ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf.cc:636:43: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) 2 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Fock/fock.cc -o fock.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Fock/hash.cc -o hash.o /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:149:21: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:149:21: note: place parentheses around the '&&' expression to silence this warning if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:149:53: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~ ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:149:53: note: place parentheses around the '&&' expression to silence this warning if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:309:16: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sj && si == sk || ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:309:16: note: place parentheses around the '&&' expression to silence this warning if (si == sj && si == sk || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:310:16: warning: '&&' within '||' [-Wlogical-op-parentheses] sj == sk && sj == sl || ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:310:16: note: place parentheses around the '&&' expression to silence this warning sj == sk && sj == sl || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:311:16: warning: '&&' within '||' [-Wlogical-op-parentheses] si == sj && si == sl || ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:311:16: note: place parentheses around the '&&' expression to silence this warning si == sj && si == sl || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:312:16: warning: '&&' within '||' [-Wlogical-op-parentheses] si == sk && si == sl) { ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:312:16: note: place parentheses around the '&&' expression to silence this warning si == sk && si == sl) { ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:848:21: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usi == usk && usj == usl || usi == usl && usj == usk) ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:848:21: note: place parentheses around the '&&' expression to silence this warning if (usi == usk && usj == usl || usi == usl && usj == usk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:848:49: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usi == usk && usj == usl || usi == usl && usj == usk) ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:848:49: note: place parentheses around the '&&' expression to silence this warning if (usi == usk && usj == usl || usi == usl && usj == usk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:175:21: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:175:21: note: place parentheses around the '&&' expression to silence this warning if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:175:53: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~ ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:175:53: note: place parentheses around the '&&' expression to silence this warning if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:417:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (npi_ij = usp_ij->SOpair_npi[irrep]) ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:417:14: note: place parentheses around the assignment to silence this warning if (npi_ij = usp_ij->SOpair_npi[irrep]) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:417:14: note: use '==' to turn this assignment into an equality comparison if (npi_ij = usp_ij->SOpair_npi[irrep]) ^ == /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:457:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:509:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:521:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (npi_ij = usp_ij->SOpair_npi[irrep]) ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:521:14: note: place parentheses around the assignment to silence this warning if (npi_ij = usp_ij->SOpair_npi[irrep]) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:521:14: note: use '==' to turn this assignment into an equality comparison if (npi_ij = usp_ij->SOpair_npi[irrep]) ^ == /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:585:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else ^ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:669:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else ^ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:737:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else ^ /«PKGBUILDDIR»/src/bin/cints/Default_Ints/te_ints.cc:833:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock.cc -o hf_fock.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc -o hf_fock_thread.o /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock.cc:93:19: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] hf_fock_thread( (void *) (UserOptions.num_threads - 1) ); ^ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock.cc:202:11: warning: enumeration value 'twocon' not handled in switch [-Wswitch] switch (UserOptions.reftype) { ^ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:182:21: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:182:21: note: place parentheses around the '&&' expression to silence this warning if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:182:53: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~ ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:182:53: note: place parentheses around the '&&' expression to silence this warning if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:372:16: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sj && si == sk || ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:372:16: note: place parentheses around the '&&' expression to silence this warning if (si == sj && si == sk || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:373:16: warning: '&&' within '||' [-Wlogical-op-parentheses] sj == sk && sj == sl || ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:373:16: note: place parentheses around the '&&' expression to silence this warning sj == sk && sj == sl || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:374:16: warning: '&&' within '||' [-Wlogical-op-parentheses] si == sj && si == sl || ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:374:16: note: place parentheses around the '&&' expression to silence this warning si == sj && si == sl || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:375:16: warning: '&&' within '||' [-Wlogical-op-parentheses] si == sk && si == sl) { ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:375:16: note: place parentheses around the '&&' expression to silence this warning si == sk && si == sl) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Fock/scf_parsing.cc -o scf_parsing.o /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:624:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ii == jj && ii == kk || ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:624:18: note: place parentheses around the '&&' expression to silence this warning if (ii == jj && ii == kk || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:625:18: warning: '&&' within '||' [-Wlogical-op-parentheses] jj == kk && jj == ll || ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:625:18: note: place parentheses around the '&&' expression to silence this warning jj == kk && jj == ll || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:626:18: warning: '&&' within '||' [-Wlogical-op-parentheses] ii == jj && ii == ll || ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:626:18: note: place parentheses around the '&&' expression to silence this warning ii == jj && ii == ll || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:627:18: warning: '&&' within '||' [-Wlogical-op-parentheses] ii == kk && ii == ll) { ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:627:18: note: place parentheses around the '&&' expression to silence this warning ii == kk && ii == ll) { ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:696:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ii == jj && ii == kk || ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:696:18: note: place parentheses around the '&&' expression to silence this warning if (ii == jj && ii == kk || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:697:18: warning: '&&' within '||' [-Wlogical-op-parentheses] jj == kk && jj == ll || ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:697:18: note: place parentheses around the '&&' expression to silence this warning jj == kk && jj == ll || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:698:18: warning: '&&' within '||' [-Wlogical-op-parentheses] ii == jj && ii == ll || ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:698:18: note: place parentheses around the '&&' expression to silence this warning ii == jj && ii == ll || ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:699:18: warning: '&&' within '||' [-Wlogical-op-parentheses] ii == kk && ii == ll) { ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.cc:699:18: note: place parentheses around the '&&' expression to silence this warning ii == kk && ii == ll) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv/giao_deriv.cc -o giao_deriv.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv/giao_oe_deriv.cc -o giao_oe_deriv.o 2 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv/giao_te_deriv.cc -o giao_te_deriv.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2/mp2.cc -o mp2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2/rmp2_energy.cc -o rmp2_energy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2/rmp2_energy_thread.cc -o rmp2_energy_thread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/mp2r12.cc -o mp2r12.o /«PKGBUILDDIR»/src/bin/cints/MP2/rmp2_energy.cc:225:25: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] rmp2_energy_thread( (void *) (UserOptions.num_threads - 1) ); ^ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/r12_quartet_data.cc -o r12_quartet_data.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/rmp2r12_energy.cc -o rmp2r12_energy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/rmp2r12_energy_thread.cc -o rmp2r12_energy_thread.o 10 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_aa.cc -o ump2r12_energy_aa.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_bb.cc -o ump2r12_energy_bb.o /«PKGBUILDDIR»/src/bin/cints/MP2R12/rmp2r12_energy.cc:203:26: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] rmp2r12_energy_thread( (void *) (UserOptions.num_threads - 1) ); ^ 14 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_thread_aa.cc -o ump2r12_energy_thread_aa.o 1 warning generated. /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_aa.ccg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_thread_bb.cc -o ump2r12_energy_thread_bb.o :222:29: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] ump2r12_energy_thread_aa( (void *) (UserOptions.num_threads - 1) ); ^ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MkPT2/mkpt2.cc -o mkpt2.o /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_bb.cc:221:29: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] ump2r12_energy_thread_bb( (void *) (UserOptions.num_threads - 1) ); ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MkPT2/mkpt2_ints.cc -o mkpt2_ints.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MkPT2/mkpt2_ints_thread.cc -o mkpt2_ints_thread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MkPT2/read_mo_spaces.cc -o read_mo_spaces.o /«PKGBUILDDIR»/src/bin/cints/MkPT2/mkpt2_ints.cc:199:24: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] mkpt2_ints_thread( (void *) (UserOptions.num_threads - 1) ); ^ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/OEProp_Ints/angmom_ints.cc -o angmom_ints.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/OEProp_Ints/moment_deriv1.cc -o moment_deriv1.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/OEProp_Ints/moment_ints.cc -o moment_ints.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/OEProp_Ints/oeprop_ints.cc -o oeprop_ints.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/basisset.cc -o basisset.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/ccinfo.cc -o ccinfo.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/cdsalc.cc -o cdsalc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/compute_eri.cc -o compute_eri.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/compute_scf_opdm.cc -o compute_scf_opdm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/dcr.cc -o dcr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/fjt.cc -o fjt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/gto.cc -o gto.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/int_fjt.cc -o int_fjt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/iwl_tebuf.cc -o iwl_tebuf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/moinfo.cc -o moinfo.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/moinfo_corr.cc -o moinfo_corr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/molecule.cc -o molecule.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/norm_quartet.cc -o norm_quartet.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/prints.cc -o prints.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/quartet_data.cc -o quartet_data.o /«PKGBUILDDIR»/src/bin/cints/Tools/moinfo_corr.cc:67:11: warning: enumeration values 'rohf' and 'twocon' not handled in switch [-Wswitch] switch (UserOptions.reftype) { ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/quartet_permutations.cc -o quartet_permutations.o /«PKGBUILDDIR»/src/bin/cints/Tools/prints.ccg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/rad_extent.cc -o rad_extent.o :50:67: warning: format specifies type 'int' but the argument has type 'unsigned long' [-Wformat] fprintf(outfile," LIBINT's real type length = %d bit\n",sizeof(REALTYPE)*8); ~~ ^~~~~~~~~~~~~~~~~~ %lu 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/read_gen_opdm.cc -o read_gen_opdm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_occ_evec.cc -o read_scf_occ_evec.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_opdm.cc -o read_scf_opdm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/schwartz.cc -o schwartz.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/shell_block_matrix.cc -o shell_block_matrix.o /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_opdm.cc:188:8: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_opdm.cc:217:5: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_opdm.cc:128:11: warning: enumeration value 'twocon' not handled in switch [-Wswitch] switch (UserOptions.reftype) { ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/shell_pairs.cc -o shell_pairs.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/small_fns.cc -o small_fns.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/symm.cc -o symm.o 3 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/taylor_fm_eval.cc -o taylor_fm_eval.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/transform.cc -o transform.o /«PKGBUILDDIR»/src/bin/cints/Tools/shell_pairs.cc:227:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (i = pairs[usi][usj].SOpair_npi[irrep]) { ~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Tools/shell_pairs.ccg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/transmat.cc -o transmat.o :227:8: note: place parentheses around the assignment to silence this warning if (i = pairs[usi][usj].SOpair_npi[irrep]) { ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Tools/shell_pairs.cc:227:8: note: use '==' to turn this assignment into an equality comparison if (i = pairs[usi][usj].SOpair_npi[irrep]) { ^ == /«PKGBUILDDIR»/src/bin/cints/Tools/shell_pairs.cc:304:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (l = Symmetry.us_pairs[i][j].SOpair_npi[k]) { ~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Tools/shell_pairs.cc:304:10: note: place parentheses around the assignment to silence this warning if (l = Symmetry.us_pairs[i][j].SOpair_npi[k]) { ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Tools/shell_pairs.cc:304:10: note: use '==' to turn this assignment into an equality comparison if (l = Symmetry.us_pairs[i][j].SOpair_npi[k]) { ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c check_max_am.cc -o check_max_am.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c gprgid.cc -o gprgid.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c init_globals.cc -o init_globals.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c main.cc -o main.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c parsing.cc -o parsing.o 2 warnings generated. 2 warnings generated. 8 warnings generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../bin/cints` g++ -o ../../../bin/cints cc_bt2.o cc_bt2_thread.o cc_bt2_thread_symm.o direct_cc.o bas_comp_functions.o calc_close_basis.o calc_close_basis_u.o calc_den.o calc_den_fast.o calc_den_new.o calc_den_u.o calc_grad_fast.o dft_init.o free_grid_structs.o functional.o functional_u.o grid_init.o init_close_shell_info.o init_prun_conc_grid.o init_prun_prim_atomic_grid.o init_unf_conc_grid.o init_unf_prim_atomic_grid.o lebedev_init.o pade.o weighting.o xc_fock.o xc_fock_u.o xc_grad_fock.o deriv1.o deriv1_quartet_data.o enuc_deriv1.o file11.o oe_deriv1.o oe_deriv1_darwin1.o oe_deriv1_darwin1_test.o oe_deriv1_ints.o oe_deriv1_mvc.o oe_deriv1_mvc_test.o oe_deriv1_osrr.o rot_inv.o symmetrize_deriv1.o te_deriv1_corr.o te_deriv1_ints.o te_deriv1_print.o te_deriv1_scf.o te_deriv1_scf_thread.o te_deriv1_scf_thread_symm.o deriv2.o enuc_deriv2.o oe_deriv2.o oe_deriv2_osrr.o symmetrize.o te_deriv2_scf.o te_deriv2_scf_symm.o oe_ints.o oe_osrr.o te_ints.o fock.o hash.o hf_fock.o hf_fock_thread.o scf_parsing.o giao_deriv.o giao_oe_deriv.o giao_te_deriv.o mp2.o rmp2_energy.o rmp2_energy_thread.o mp2r12.o r12_quartet_data.o rmp2r12_energy.o rmp2r12_energy_thread.o ump2r12_energy_aa.o ump2r12_energy_bb.o ump2r12_energy_thread_aa.o ump2r12_energy_thread_bb.o mkpt2.o mkpt2_ints.o mkpt2_ints_thread.o read_mo_spaces.o angmom_ints.o moment_deriv1.o moment_ints.o oeprop_ints.o basisset.o ccinfo.o cdsalc.o compute_eri.o compute_scf_opdm.o dcr.o fjt.o gto.o int_fjt.o iwl_tebuf.o moinfo.o moinfo_corr.o molecule.o norm_quartet.o prints.o quartet_data.o quartet_permutations.o rad_extent.o read_gen_opdm.o read_scf_occ_evec.o read_scf_opdm.o schwartz.o shell_block_matrix.o shell_pairs.o small_fns.o symm.o taylor_fm_eval.o transform.o transmat.o check_max_am.o gprgid.o init_globals.o main.o parsing.o ../../../lib/libPSI_dpd.a ../../../lib/libPSI_qt.a ../../../lib/libPSI_chkpt.a /usr/lib/libderiv.a /usr/lib/libr12.a /usr/lib/libint.a ../../../lib/libPSI_iwl.a ../../../lib/libPSI_psio.a ../../../lib/libPSI_ciomr.a ../../../lib/libPSI_ipv1.a -lblas -L/usr/lib/gcc/x86_64-linux-gnu/4.9 -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../.. -lgfortran -lm -lgcc_s -lquadmath -lpthread make[5]: Leaving directory '/«PKGBUILDDIR»/src/bin/cints' ... Making in cscf ... make[5]: Entering directory '/«PKGBUILDDIR»/src/bin/cscf' Makefile:29: cscf.d: No such file or directory Makefile:29: cleanup.d: No such file or directory Makefile:29: dft_inputs.d: No such file or directory Makefile:29: diis.d: No such file or directory Makefile:29: dmat.d: No such file or directory Makefile:29: dmat_2.d: No such file or directory Makefile:29: ecalc.d: No such file or directory Makefile:29: errchk.d: No such file or directory Makefile:29: findit.d: No such file or directory Makefile:29: formg2.d: No such file or directory Makefile:29: formgc.d: No such file or directory Makefile:29: formgo.d: No such file or directory Makefile:29: form_vec.d: No such file or directory Makefile:29: gprgid.d: No such file or directory Makefile:29: init_scf.d: No such file or directory Makefile:29: packit_c.d: No such file or directory Makefile:29: packit_o.d: No such file or directory Makefile:29: rdone.d: No such file or directory Makefile:29: rdtwo.d: No such file or directory Makefile:29: rotate_vector.d: No such file or directory Makefile:29: scf_input.d: No such file or directory Makefile:29: scf_iter.d: No such file or directory Makefile:29: scf_iter_2.d: No such file or directory Makefile:29: schmit.d: No such file or directory Makefile:29: sdot.d: No such file or directory Makefile:29: shalf.d: No such file or directory Makefile:29: check_rot.d: No such file or directory Makefile:29: phases.d: No such file or directory Makefile:29: guess.d: No such file or directory Makefile:29: sortev.d: No such file or directory Makefile:29: occ_fun.d: No such file or directory Makefile:29: init_uhf.d: No such file or directory Makefile:29: cmatsplit.d: No such file or directory Makefile:29: dmatuhf.d: No such file or directory Makefile:29: findit_uhf.d: No such file or directory Makefile:29: uhf_iter.d: No such file or directory Makefile:29: schmit_uhf.d: No such file or directory Makefile:29: diis2_uhf.d: No such file or directory Makefile:29: formg_direct.d: No such file or directory Makefile:29: orb_mix.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib orb_mix.cc | sed 's/^orb_mix.o/orb_mix.o orb_mix.d/g' > orb_mix.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib formg_direct.cc | sed 's/^formg_direct.o/formg_direct.o formg_direct.d/g' > formg_direct.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib diis2_uhf.cc | sed 's/^diis2_uhf.o/diis2_uhf.o diis2_uhf.d/g' > diis2_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib schmit_uhf.cc | sed 's/^schmit_uhf.o/schmit_uhf.o schmit_uhf.d/g' > schmit_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib uhf_iter.cc | sed 's/^uhf_iter.o/uhf_iter.o uhf_iter.d/g' > uhf_iter.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib findit_uhf.cc | sed 's/^findit_uhf.o/findit_uhf.o findit_uhf.d/g' > findit_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dmatuhf.cc | sed 's/^dmatuhf.o/dmatuhf.o dmatuhf.d/g' > dmatuhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cmatsplit.cc | sed 's/^cmatsplit.o/cmatsplit.o cmatsplit.d/g' > cmatsplit.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib init_uhf.cc | sed 's/^init_uhf.o/init_uhf.o init_uhf.d/g' > init_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib occ_fun.cc | sed 's/^occ_fun.o/occ_fun.o occ_fun.d/g' > occ_fun.d In file included from orb_mix.cc:28: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment]In file included from /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] uhf_iter.cc/* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.hformg_direct.cc::948:: 1./common.h: warning:: 10'/*' within block comment [-Wcomment]: 1/* Revision 1.12 2002/04/03 02:06:01 janssen: warning: '/*' within block comment [-Wcomment]^ ./common.h/* Revision 1.16 2004/05/03 04:32:40 crawdad:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h ^ ./common.h:11::150:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Major mods based on merge with stable psi-3-2-1 release. Note that this /* ^ ./common.h^findit_uhf.cc :./common.h51:1::12 :warning1: :'/*' within block comment [-Wcomment] warning/* Revision 1.11 2002/03/25 02:51:57 janssen: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h ^:52 :./common.h1:: 13warning:: 1'/*' within block comment [-Wcomment]: /* libciomr.h -> libciomr/libciomr.hwarning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h: 53^: 1./common.h: :warning14: :'/*' within block comment [-Wcomment]1 :/* warning : ^ '/*' within block comment [-Wcomment]./common.h /* -TDC:54: 1^: ./common.hwarning:: 15'/*' within block comment [-Wcomment]: 1/* Revision 1.10 2001/06/29 20:39:27 evaleev: warning: '/*' within block comment [-Wcomment] ^/* ./common.h ^: 55./common.h:1::16 :warning1: :'/*' within block comment [-Wcomment] warning/* Modified cscf to use libpsio to store supermatrix files.: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h^ :./common.h56::117:: 1warning:: '/*' within block comment [-Wcomment]warning : /*'/*' within block comment [-Wcomment] ^/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ./common.h:57:1: warning^ : ./common.h'/*' within block comment [-Wcomment] :/* Revision 1.9 2001/01/04 14:13:34 sbrown18:1: warning : ^ '/*' within block comment [-Wcomment]./common.h /* AO basis, to avoid difficulties of transforming between MO and AO bases:58:1: warning: '/*' within block comment [-Wcomment]^ /* Fixed the problem with iconv: The new versions of linux had iconv already./common.h:19:1: warning^: '/*' within block comment [-Wcomment]./common.h /* when linear dependencies are present.:59:1: warning^: '/*' within block comment [-Wcomment]./common.h :/* assigned to something else so I changed all references of it to scf_conv.20:1: warning: '/*' within block comment [-Wcomment]^ /*./common.h :^60 :./common.h1:12:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1:: 1warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.3 2004/04/10 19:41:32 crawdad/* ^ ^ ./common.h:64:1: uhf_iter.ccwarning:: 13'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment]/* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ uhf_iter.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h/* building the error vector in the AO basis as FDS-SDF, followed by xformation: 66^: 1:uhf_iter.cc :warning15: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases /* Revision 1.6 2000/08/23 17:15:16 sbrown^ ^ uhf_iter.cc:./common.h16::681::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons./* Added portions to separate out the correlation and exchange energy at the ^^ uhf_iter.cc./common.h::1769::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc/* end the calculation as well as do the consistency check on the integrated: 19^: 1:./common.h :warning70: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:/* Revision 1.5.4.2 2004/04/09 00:17:37 evaleev71 :^1 : uhf_iter.ccwarning:: 20'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:72:1: warning: '/*' within block comment [-Wcomment]/* Corrected dimensions of the matrix. ^ uhf_iter.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:/* Revision 1.5 2000/07/10 18:03:30 sbrown22 :^1 : ./common.hwarning:: '/*' within block comment [-Wcomment]73 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.1 2004/04/07 03:23:32 crawdad ^ uhf_iter.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT/* Working to fix UHF-based DIIS. ^^ uhf_iter.cc./common.h::2474::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:25:1: warning: /* calculations. Only done for the RHF case. '/*' within block comment [-Wcomment]^ ./common.h/*: 75^: 1:uhf_iter.cc :warning26: :1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/12/06 15:50:32 crawdad ^ uhf_iter.cc:27:1: warning: /* Revision 1.4 2000/06/22 22:14:58 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ uhf_iter.cc:28:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ uhf_iter.cc/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).: 29^: 1:./common.h :warning78: :'/*' within block comment [-Wcomment]1 : warning: /* -TDC'/*' within block comment [-Wcomment] ^ /* uhf_iter.cc^: 30:./common.h1::79 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ uhf_iter.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.4 2000/12/05 19:40:04 sbrown ^ /* uhf_iter.cc^: 32:./common.h1::81 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:/* Added Unrestricted Kohn-Sham DFT.1 :^ warning: uhf_iter.cc'/*' within block comment [-Wcomment]: 33:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:22 evaleev ^ uhf_iter.cc:35:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ uhf_iter.cc:36:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/* ^^ ./common.huhf_iter.cc::8537::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ uhf_iter.cc:38:1:/* but avoids problems when accuracy is switched and we have to wipe out density warning^: '/*' within block comment [-Wcomment] ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ uhf_iter.cc:39:1:/* attempted since it doesn't work. warning^: '/*' within block comment [-Wcomment] ./common.h:88/*: 1^: warninguhf_iter.cc: :'/*' within block comment [-Wcomment]40 :1: warning: '/*' within block comment [-Wcomment]/* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.1.1.1 2000/02/04 22:52:34 evaleev^ ^ ./common.h:uhf_iter.cc90::411::1 :warning : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^/* Started PSI 3 repository ./common.h^: 91:1:uhf_iter.cc warning:: 42'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^/* Increased the MAX_BASIS and MAXIOFF to 4096 ^ uhf_iter.cc./common.h::4392::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/17 19:40:47 evaleev ^ uhf_iter.cc:44/* Revision 1.10 1999/11/11 21:15:13 localpsi: 1^: warning./common.h: :'/*' within block comment [-Wcomment]97 :1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)^ ^ uhf_iter.cc:./common.h45::981::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* /*^ ^ uhf_iter.cc:./common.h46::991::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/04 19:24:31 localpsi ^ uhf_iter.cc:47:1: /* OH and in case your wondering who localpsi is, it is the superuser on my pcwarning : ^'/*' within block comment [-Wcomment] ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix./common.h :^101 :1uhf_iter.cc:: 48warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, /* Revision 1.9 1999/11/04 19:24:28 localpsi^ ^ uhf_iter.cc:./common.h49::1031::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix^ ^ uhf_iter.cc:./common.h50::1041::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ uhf_iter.cc:51:1/* in G94 and also fixed restarting so that if you have different wavefuntions,: ^warning : '/*' within block comment [-Wcomment]./common.h :105/*: 1^: warninguhf_iter.cc: :'/*' within block comment [-Wcomment]52 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^/* everything works. Also if you specify no DOCC and SOCC and restart, if the ^uhf_iter.cc :53./common.h::1106:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 107:uhf_iter.cc1::54 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ /* ./common.h^: 108:uhf_iter.cc1::55 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: /* 1. Added the capability to do UHF. All of the features available with the'/*' within block comment [-Wcomment] ^ uhf_iter.cc:56:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h/* other refrences have been added for UHF.: 110^: 1:uhf_iter.cc :warning57: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 111^: 1:uhf_iter.cc :warning58: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: 112^: 1:uhf_iter.cc :warning59: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* /* map) This entailed adding a pointer array right after the header in the SCF^ ^ ./common.h:uhf_iter.cc114::601::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a /* section of file30 that pointed to all of the data for the SCF caclulation.^ ^ ./common.h:uhf_iter.cc115::611::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are /* map) This entailed adding a pointer array right after the header in the SCF^ ^ uhf_iter.cc./common.h::62116::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* incorporated in this code. ^ uhf_iter.cc:63:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. /*^ ^ ./common.huhf_iter.cc::11764::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^/* 3. Updated and fixed all of the problems associated with my previous ^./common.h :118uhf_iter.cc::165:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /*/* guessing code. The code no longer uses OPENTYPE to specify the type of ^^ ./common.huhf_iter.cc::12066::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^./common.h :121uhf_iter.cc::167:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: 122^: 1: uhf_iter.ccwarning:: 68'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h/* ROHF calculation) This code was moved to occ_fun.c. The code can also: 123^: 1:uhf_iter.cc :warning69: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h/* guess at any multplicity in a highspin case, provided enough electrons.: 124^: 1:uhf_iter.cc :warning70: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:71:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ uhf_iter.cc:72:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126/* Added a version of CSCF that can work with CINTS.: 1^: warninguhf_iter.cc: :'/*' within block comment [-Wcomment]73 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :127:1/* -Ed: ^warning : '/*' within block comment [-Wcomment]uhf_iter.cc :74:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ schmit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ schmit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:34 evaleev ^ schmit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ schmit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^ schmit_uhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ schmit_uhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ schmit_uhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ schmit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ schmit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ schmit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ schmit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ schmit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ schmit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ schmit_uhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ schmit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ schmit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ schmit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ schmit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ schmit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ schmit_uhf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ schmit_uhf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ schmit_uhf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.8.1 2004/04/10 19:41:32 crawdad ^ dmatuhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ dmatuhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ dmatuhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ dmatuhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ dmatuhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ dmatuhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen ^ dmatuhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ dmatuhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/12/05 19:40:03 sbrown ^ dmatuhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ dmatuhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ dmatuhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ dmatuhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmatuhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmatuhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmatuhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmatuhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmatuhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmatuhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ dmatuhf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmatuhf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ dmatuhf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ dmatuhf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/17 19:40:46 evaleev ^ dmatuhf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmatuhf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:56 sbrown ^ dmatuhf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ dmatuhf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ dmatuhf.cc:49:1: warning: '/*' within block comment [-Wcomment] :11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ findit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:57 localpsi ^ findit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ findit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ findit_uhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ findit_uhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ findit_uhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ findit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ findit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ findit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ findit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ findit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ findit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ findit_uhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ findit_uhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ findit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ findit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ findit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ findit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ findit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* other refrences have been added for UHF. ^ dmatuhf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ dmatuhf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ dmatuhf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ dmatuhf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ dmatuhf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ dmatuhf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ dmatuhf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ dmatuhf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ dmatuhf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ dmatuhf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ dmatuhf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ dmatuhf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ dmatuhf.cc:65:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmatuhf.cc:66:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ dmatuhf.cc:67:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from diis2_uhf.cc:22: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. In file included from uhf_iter.cc:97: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] In file included from schmit_uhf.cc:46: ./common.h:10:1: /* Functions were added to libfile30 to account for this and they arewarning : ^'/*' within block comment [-Wcomment] ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad /* incorporated in this code.^ ^ ./common.h./common.h::11119::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] In file included from dmatuhf.cc:75: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:In file included from 1:findit_uhf.cc :warning54: : '/*' within block comment [-Wcomment]./common.h :10/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]27 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad/* Revision 1.15 2003/08/17 22:57:37 crawdad ^^ ./common.h./common.h::2811::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^^ ./common.h./common.h::2912::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version /* version has not been fully tested and some scf-optn test cases do not run^ ^ ./common.h:./common.h30::131::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:/* correctly beccause of changes in mid-March 2004 to optking.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 14:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:32:/* -TDC1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 15:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 33:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: ^warning : '/*' within block comment [-Wcomment]./common.h :17:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in./common.h :^35 :1: ./common.hwarning:: 18'/*' within block comment [-Wcomment] :1/*: ^ warning: ./common.h:'/*' within block comment [-Wcomment]36 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment]/* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^/* when linear dependencies are present. ^./common.h :39:./common.h1::20 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* ./common.h^: 40:./common.h1::21 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^./common.h :41./common.h::122:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.'/*' within block comment [-Wcomment] ^ /* -TDC./common.h :^23 :1:./common.h :warning43: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: /* mathematically right.'/*' within block comment [-Wcomment] ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1:/* -TDC and EFV warning : ^'/*' within block comment [-Wcomment] ./common.h:/* -TDC26 :^1 : ./common.hwarning:: 47:'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^/* ^ ./common.h./common.h::2748::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:/* Revision 1.15 2003/08/17 22:57:37 crawdad1: ^warning : '/*' within block comment [-Wcomment] ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:/* Removing libfile30 from the repository. I believe that all code reference1: ^warning : '/*' within block comment [-Wcomment] ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h/* libciomr.h -> libciomr/libciomr.h: 30^: 1:./common.h :warning53: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* passes all test cases on my systems.54 :^1 : ./common.hwarning:: 31'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -TDC ^139 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sortev.cc | sed 's/^sortev.o/sortev.o sortev.d/g' > sortev.d /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144/* guessing code. The code no longer uses OPENTYPE to specify the type of: 1^: warning./common.h: :'/*' within block comment [-Wcomment]122 :1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ /* occupation. The keword REFERENCE and MULTP can now be used to indicate any./common.h :146^: 1: ./common.hwarning: :'/*' within block comment [-Wcomment]123 :1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ./common.h^: 148:1:./common.h :warning124: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.: ^warning : '/*' within block comment [-Wcomment]./common.h :150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning/* guess at any multplicity in a highspin case, provided enough electrons.: '/*' within block comment [-Wcomment]^ /* ./common.h^: 126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from cmatsplit.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] ./common.h:32:1: warning: /* Revision 1.10 2001/06/29 20:39:27 evaleev'/*' within block comment [-Wcomment] ^ /* ^ ./common.h:./common.h55::331::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ /* Modified cscf to use libpsio to store supermatrix files../common.h :^34 :1./common.h:: 56warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h/* Revision 1.9 2001/01/04 14:13:34 sbrown: 35^: 1:./common.h :warning58: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already/* Revision 1.13 2002/11/24 22:52:17 crawdad ^^ ./common.h./common.h::5937::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38/* assigned to something else so I changed all references of it to scf_conv.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]60 :1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 39^: 1:./common.h :warning61: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment]/* Removal of mxcoef stuff for chkpt runs. ^/* ^./common.h :42./common.h::164:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev /*^ ^ ./common.h:./common.h65::441::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. /*^ ^ ./common.h:./common.h46::671::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.6 2000/08/23 17:15:16 sbrown ^/* ^./common.h :68./common.h::148:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:/* Added portions to separate out the correlation and exchange energy at the1 :^ warning: '/*' within block comment [-Wcomment]./common.h:69 :1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment]/* end the calculation as well as do the consistency check on the integrated ^ /* ./common.h^: 70:./common.h1::51 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: /* Revision 1.11 2002/03/25 02:51:57 janssen'/*' within block comment [-Wcomment] ^ /*./common.h :^52 :1./common.h:: 72warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53/* Revision 1.5 2000/07/10 18:03:30 sbrown: 1^: warning./common.h: :'/*' within block comment [-Wcomment]73 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :54:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT /* Revision 1.10 2001/06/29 20:39:27 evaleev^ ^ ./common.h./common.h::7455::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning/* Modified cscf to use libpsio to store supermatrix files.: '/*' within block comment [-Wcomment]^ /* ^./common.h :56./common.h::176:: 1:warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: /* Revision 1.4 2000/06/22 22:14:58 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).^ ^ ./common.h:./common.h59::781::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:/* Revision 1.3 2000/06/02 13:32:14 kenny60 :^1 : ./common.hwarning:: 80'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:/*61 :^1 : ./common.hwarning:: 81'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82/* Revision 1.8 2000/12/05 19:40:02 sbrown: 1^: warning./common.h: :'/*' within block comment [-Wcomment]62 :1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global63 :^1 : ./common.hwarning:: 83'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of /* Revision 1.7 2000/10/13 19:51:19 evaleev^ ^ ./common.h:./common.h84::651::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69/* attempted since it doesn't work.: 1^: ./common.hwarning:: 88'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:/* end the calculation as well as do the consistency check on the integrated1: ^warning : '/*' within block comment [-Wcomment] ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^/* density. ^./common.h :91./common.h::171:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Increased the MAX_BASIS and MAXIOFF to 409672 :^1 : ./common.hwarning:: 92:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: /* Revision 1.5 2000/07/10 18:03:30 sbrown'/*' within block comment [-Wcomment] ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1:/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) warning^: '/*' within block comment [-Wcomment]./common.h :98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:/* calculations. Only done for the RHF case.1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1/* OH and in case your wondering who localpsi is, it is the superuser on my pc: ^warning : '/*' within block comment [-Wcomment]./common.h :100:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ /* that contains my psi files. ./common.h^: 77:./common.h1::101 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: 139 warningsg++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib guess.cc | sed 's/^guess.o/guess.o guess.d/g' > guess.d /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] In file included from /* map) This entailed adding a pointer array right after the header in the SCF init_uhf.cc^ :./common.h:15116:: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 10:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are/* Revision 1.16 2004/05/03 04:32:40 crawdad ^^ ./common.h:118:1: ./common.hwarning:: 11'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Major mods based on merge with stable psi-3-2-1 release. Note that this: 120^: 1:./common.h :warning12: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:/* version has not been fully tested and some scf-optn test cases do not run121 :^1 : ./common.hwarning:: 13'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of /* correctly beccause of changes in mid-March 2004 to optking.^ ^ ./common.h:./common.h122::141::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: 16^: 1:./common.h :warning123: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: /* ROHF calculation) This code was moved to occ_fun.c. The code can also'/*' within block comment [-Wcomment] ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment]/* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. /*^ ^ ./common.h:./common.h20::1271::1 :warning : warning'/*' within block comment [-Wcomment]: /* ^ In file included from '/*' within block comment [-Wcomment]occ_fun.cc: 18: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad ./common.h^: 130:1: warning: '/*' within block comment [-Wcomment] ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /*/* version has not been fully tested and some scf-optn test cases do not run ^^ ./common.h:./common.h13::1331::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ /* Revision 1.5 1999/08/17 19:04:13 evaleev./common.h :^14: 1: warning./common.h: :'/*' within block comment [-Wcomment]134 :1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: 135^: 1./common.h:: 17warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in^ ^ ./common.h:./common.h136::181::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^ ^ ./common.h:./common.h19::1371::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment]/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ /* ./common.h^: 138:./common.h1::21 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:/* longer a square matrix. Had to rework some routines in libfile30, and add some.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 139:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT'/*' within block comment [-Wcomment] ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141/* mathematically right.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]25 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :142:1: warning/* -TDC and EFV: '/*' within block comment [-Wcomment]^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.4 1999/08/11 19:24:53 evaleev ^./common.h :27./common.h::1143:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] 168 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib phases.cc | sed 's/^phases.o/phases.o phases.d/g' > phases.d '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: ./common.h generated. :21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib check_rot.cc | sed 's/^check_rot.o/check_rot.o check_rot.d/g' > check_rot.d /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Removing libfile30 from the repository. I believe that all code reference202 ^ warnings generated. ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] 139 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib shalf.cc | sed 's/^shalf.o/shalf.o shalf.d/g' > shalf.d /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib sdot.cc | sed 's/^sdot.o/sdot.o sdot.d/g' > sdot.d '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: /* Revision 1.8 2000/12/05 19:40:02 sbrownwarning : ^'/*' within block comment [-Wcomment] ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. /* everything works. Also if you specify no DOCC and SOCC and restart, if the^ ^ ./common.h:./common.h63::1061::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: /* Revision 1.7 2000/10/13 19:51:19 evaleev'/*' within block comment [-Wcomment] ^ /* ./common.h^: 65:./common.h1::108 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways../common.h :^67 :1./common.h:: 110warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1:/* Revision 1.6 2000/08/23 17:15:16 sbrown warning^: '/*' within block comment [-Wcomment] ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1:/* Added portions to separate out the correlation and exchange energy at the warning^: '/*' within block comment [-Wcomment] ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ /* end the calculation as well as do the consistency check on the integrated./common.h :^114 :1./common.h:: 70warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a /*^ ^ ./common.h:./common.h115::721::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1/* map) This entailed adding a pointer array right after the header in the SCF: ^warning : '/*' within block comment [-Wcomment]./common.h :116:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: /* section of file30 that pointed to all of the data for the SCF caclulation.warning : ^'/*' within block comment [-Wcomment] ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* /* Functions were added to libfile30 to account for this and they are^ ^ ./common.h:./common.h76::1181::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ /* Revision 1.4 2000/06/22 22:14:58 evaleev ./common.h^: 119:./common.h1::77 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: In file included from '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment]/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^/* ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ sortev.cc:14: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from guess.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: 195 warnings165/* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] generated. warnings generated. /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib schmit.cc | sed 's/^schmit.o/schmit.o schmit.d/g' > schmit.d /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib scf_iter_2.cc | sed 's/^scf_iter_2.o/scf_iter_2.o scf_iter_2.d/g' > scf_iter_2.d '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib scf_iter.cc | sed 's/^scf_iter.o/scf_iter.o scf_iter.d/g' > scf_iter.d 139 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib scf_input.cc | sed 's/^scf_input.o/scf_input.o scf_input.d/g' > scf_input.d In file included from phases.cc:9: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] 139 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rotate_vector.cc | sed 's/^rotate_vector.o/rotate_vector.o rotate_vector.d/g' > rotate_vector.d sdot.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:18 evaleev ^ sdot.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ sdot.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ sdot.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ sdot.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ sdot.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ sdot.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ sdot.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ sdot.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ sdot.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ sdot.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 139 warnings generated. shalf.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2004/05/03 04:32:40 crawdad ^ shalf.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ shalf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ shalf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ shalf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.4 2004/04/21 15:45:07 evaleev ^ shalf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ shalf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ shalf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ shalf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.3 2004/04/10 19:41:32 crawdad ^ shalf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ shalf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ shalf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ shalf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ shalf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.2 2004/04/09 00:16:29 evaleev ^ shalf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Added messages explaining why DGETRF and DGETRI most likely fail. ^ shalf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.1 2004/04/06 21:29:05 crawdad ^ shalf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ shalf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ shalf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ shalf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ shalf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/11/24 22:52:17 crawdad ^ shalf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ shalf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad ^ shalf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ shalf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: /* -TDC ^ '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rdtwo.cc | sed 's/^rdtwo.o/rdtwo.o rdtwo.d/g' > rdtwo.d shalf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ shalf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ shalf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ shalf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ shalf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:18 evaleev ^ shalf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ shalf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ shalf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ shalf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ shalf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ shalf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ shalf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ shalf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 18:39:03 evaleev ^ shalf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ shalf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ shalf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ shalf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from check_rot.cc:20: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. In file included from sdot.cc:25: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib rdone.cc | sed 's/^rdone.o/rdone.o rdone.d/g' > rdone.d '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from shalf.cc:71: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] 139scf_iter_2.cc warnings generated. :14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2002/03/25 02:17:36 janssen ^ scf_iter_2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ scf_iter_2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter_2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ scf_iter_2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ scf_iter_2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter_2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:17 evaleev ^ scf_iter_2.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ scf_iter_2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ scf_iter_2.cc:23:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ scf_iter_2.cc:24:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ scf_iter_2.cc:25:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ scf_iter_2.cc:26:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ scf_iter_2.cc:27:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ scf_iter_2.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter_2.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ scf_iter_2.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ scf_iter_2.cc:31:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] 151 warnings generated. scf_iter.cc:9:1: warning: '/*' within block comment [-Wcomment] schmit.cc/* Revision 1.10 2004/05/03 04:32:40 crawdad ^ :11:1: warningscf_iter.cc: :10:1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ scf_iter.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ schmit.cc:12:1: warning/* version has not been fully tested and some scf-optn test cases do not run: '/*' within block comment [-Wcomment]^ scf_iter.cc:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.^ ^ scf_iter.cc:13schmit.cc::113:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC/* ^^ scf_iter.ccschmit.cc::1414::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ scf_iter.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ schmit.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.8.2 2004/04/21 15:45:07 evaleev ^ scf_iter.cc:16:1:/* Started PSI 3 repository warning^: '/*' within block comment [-Wcomment] schmit.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ scf_iter.cc:17:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.2 1999/08/17 19:04:18 evaleev ^ schmit.cc:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ scf_iter.cc:18:1: warning/* Changed the default symmetric orthogonalization to the canonical: '/*' within block comment [-Wcomment]^ schmit.cc:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ scf_iter.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:20:/* orthogonalization. Now, if near-linear dependencies in the basis are found,1 :^ warning: schmit.cc'/*' within block comment [-Wcomment]: 20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.8.1 2004/04/06 21:29:05 crawdad ^ scf_iter.cc:21:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ schmit.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ scf_iter.cc:22:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ schmit.cc:22:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ scf_iter.cc:23:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. /* mathematically right.^ ^ schmit.cc:scf_iter.cc23::241::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ scf_iter.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQTscf_iter.cc :^26 :1schmit.cc:: 24warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/04/03 02:06:01 janssen ^ scf_iter.cc:27:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ schmit.cc:25:1: warning: '/*' within block comment [-Wcomment] /* /* Finish changes to use new include paths for libraries.^ ^ schmit.cc:scf_iter.cc26::281::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:29:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ schmit.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/07/10 18:03:34 sbrown ^ scf_iter.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ schmit.cc:28:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFTschmit.cc :^29 :1scf_iter.cc:: 31warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ /* calculations. Only done for the RHF case. ^ scf_iter.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/07/06 20:04:02 sbrown ^ scf_iter.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ scf_iter.cc:35:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ scf_iter.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/05 21:47:31 sbrown ^ scf_iter.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. ^ scf_iter.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/06/27 21:12:33 evaleev ^ scf_iter.cc:41:1: warning: '/*' within block comment [-Wcomment] /* . ^ scf_iter.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/27 21:08:11 evaleev ^ scf_iter.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Fixed a minor string manipulation problem in scf_input.c ^ scf_iter.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/26 19:04:12 sbrown ^ scf_iter.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ scf_iter.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ scf_iter.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ scf_iter.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ scf_iter.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ scf_iter.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/04 19:24:31 localpsi ^ scf_iter.cc:56:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ scf_iter.cc:57:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ scf_iter.cc:58:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ scf_iter.cc:59:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ scf_iter.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/02 23:56:00 localpsi ^ scf_iter.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ scf_iter.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:64:1: warning: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib packit_o.cc | sed 's/^packit_o.o/packit_o.o packit_o.d/g' > packit_o.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib packit_c.cc | sed 's/^packit_c.o/packit_c.o packit_c.d/g' > packit_c.d /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] rotate_vector.cc:9:1: warning: In file included from rdtwo.cc'/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ scf_iter.cc:65:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ scf_iter.cc:66:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:67:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ scf_iter.cc:68:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ scf_iter.cc:69:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ scf_iter.cc:70:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ scf_iter.cc:71:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ scf_iter.cc:72:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:73:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ scf_iter.cc:74:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ scf_iter.cc:75:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ scf_iter.cc:76:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ scf_iter.cc:77:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ scf_iter.cc:78:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ scf_iter.cc:79:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:80:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/22 19:47:19 evaleev ^ scf_iter.cc:81:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ scf_iter.cc:82:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:83:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/11 17:03:18 evaleev ^ scf_iter.cc:84:1: warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ scf_iter.cc:85:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:17 evaleev ^ scf_iter.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ scf_iter.cc:88:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ scf_iter.cc:89:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ scf_iter.cc:90:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ scf_iter.cc:91:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ scf_iter.cc:92:1: warning: '/*' within block comment [-Wcomment] /* The program prints out a warning if near-linear dependencies are found. TRANSQT ^ scf_iter.cc:93:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes have to be fixed to work with such basis sets. ^ scf_iter.cc:94:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:95:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ scf_iter.cc:96:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ scf_iter.cc:97:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ :'/*' within block comment [-Wcomment]11 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:17 evaleev ^ /* Revision 1.4.4.1 2003/12/31 01:59:54 crawdad ^ rotate_vector.cc:10:1: warningrdtwo.cc: :'/*' within block comment [-Wcomment]12 :1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rotate_vector.cc:11/* Removed use_iwl option, which was deprecated anyway. cscf now depends only: 1^: warning: rdtwo.cc'/*' within block comment [-Wcomment]: 13:1: warning: '/*' within block comment [-Wcomment] /* on libpsio for its I/O functions. ^ rdtwo.cc/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 14^: 1:rotate_vector.cc :warning12: :'/*' within block comment [-Wcomment]1 : warning: /* -TDC'/*' within block comment [-Wcomment] ^ rdtwo.cc:15:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:16:1: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning : ^'/*' within block comment [-Wcomment] rotate_vector.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ^ rdtwo.cc:17:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rotate_vector.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ rdtwo.cc:18:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rotate_vector.cc:15:1:/* necessary. This is new for the PSI3 execution driver. warning^: '/*' within block comment [-Wcomment] rdtwo.cc:19:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdtwo.cc:20:1: warning: '/*' within block comment [-Wcomment]/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^/* ^rotate_vector.cc :16rdtwo.cc::121:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.3 2002/04/03 02:06:01 janssen ^ rdtwo.cc:22:1/* and a whole bunch of other codes has to be fixed to work with such basis sets.: ^warning : '/*' within block comment [-Wcomment]rotate_vector.cc :17:1: warning: '/*' within block comment [-Wcomment] /* ^ rotate_vector.cc:18:/* Finish changes to use new include paths for libraries.1 :^ warning: rdtwo.cc'/*' within block comment [-Wcomment]: 23:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:24/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev: 1^: warningrotate_vector.cc: :'/*' within block comment [-Wcomment]19 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2002/03/25 02:17:36 janssen ^ rdtwo.cc:25:1:/* Added a version of CSCF that can work with CINTS. warning^: '/*' within block comment [-Wcomment] rotate_vector.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ rdtwo.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ rdtwo.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdtwo.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/02 23:55:59 localpsi ^ rdtwo.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ rdtwo.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ rdtwo.cc:34:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ rdtwo.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:36:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ rdtwo.cc:37:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ rdtwo.cc:38:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ rdtwo.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ rdtwo.cc:40:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ rdtwo.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:42:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ rdtwo.cc:43:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ rdtwo.cc:44:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ rdtwo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ rdtwo.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ rdtwo.cc:47:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ rdtwo.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:16 evaleev ^ rdtwo.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdtwo.cc:51:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdtwo.cc:52:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdtwo.cc:53:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdtwo.cc:54:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdtwo.cc:55:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdtwo.cc:56:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdtwo.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/07/24 18:13:54 crawdad ^ rdtwo.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ rdtwo.cc:60:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ rdtwo.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:69:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdtwo.cc:70:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdtwo.cc:71:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from scf_input.cc:7: ./common.h:10rdone.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2002/12/06 15:50:32 crawdad ^ rdone.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ rdone.cc:11:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ rdone.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:14:1: warning: '/*' within block comment [-Wcomment] In file included from schmit.cc:36: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] :1: warning: In file included from scf_iter.cc/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: 102: ^./common.h :10:1: warning: '/*' within block comment [-Wcomment] ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1:/* ROHF calculation) This code was moved to occ_fun.c. The code can also warning^: '/*' within block comment [-Wcomment] ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:/* guess at any multplicity in a highspin case, provided enough electrons.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h/* Direct SCF improved:14 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 129:1:/* -TDC warning^: '/*' within block comment [-Wcomment]./common.h :15:/*1 :^ warning : '/*' within block comment [-Wcomment] ./common.h:/*130 :^1 : ./common.hwarning:: 16'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 17:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: '/*' within block comment [-Wcomment]^ /*./common.h :^18 :1./common.h:: 133warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:/* AO basis, to avoid difficulties of transforming between MO and AO bases134 :^1 : ./common.hwarning:: 19'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. /* Changed the default symmetric orthogonalization to the canonical^ ^ ./common.h:./common.h20::1351::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad136 :^1 : ./common.hwarning:: 22'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.137 :^1 : ./common.hwarning:: 23'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138/* The backtransformation of the DIIS error vectors to the AO basis was not: 1^: warning: '/*' within block comment [-Wcomment]./common.h :24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1/* longer a square matrix. Had to rework some routines in libfile30, and add some.: ^warning : '/*' within block comment [-Wcomment]./common.h :139:1: warning/* -TDC and EFV: '/*' within block comment [-Wcomment]^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT'/*' within block comment [-Wcomment] ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^/* Removing libfile30 from the repository. I believe that all code reference ./common.h^: 142:./common.h1::29 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: /* to the library have also been properly removed. The current version'/*' within block comment [-Wcomment] ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.31 :^1 : ./common.hwarning:: 144'/*' within block comment [-Wcomment]: 1: warning/* -TDC: '/*' within block comment [-Wcomment]^ /*./common.h :^32 :1./common.h:: 145warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: /* Revision 1.14 2002/12/22 17:01:14 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /*/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^^ ./common.h./common.h:35::1481::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning/* Revision 1.13 2002/11/24 22:52:17 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ /* Merging the gbye-file30 branch into the main trunk. ^./common.h :150./common.h::138:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -Daniel /* -TDC^ ^ ./common.h:./common.h151::391::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* /*^ ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: In file included from scf_iter_2.cc/* but avoids problems when accuracy is switched and we have to wipe out density:36: ./common.h :10:^1 : warning: '/*' within block comment [-Wcomment] ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:/* attempted since it doesn't work.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: /* version has not been fully tested and some scf-optn test cases do not runwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 13^: 1:./common.h :warning90: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking./* Revision 1.2 2000/03/28 15:45:31 evaleev ^^ ./common.h./common.h::1491::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment]/* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* ./common.h^: 92:./common.h1::16 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: /* Revision 1.10 1999/11/11 21:15:13 localpsi'/*' within block comment [-Wcomment] ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment]/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1/* AO basis, to avoid difficulties of transforming between MO and AO bases: ^warning : '/*' within block comment [-Wcomment]./common.h :19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ /* OH and in case your wondering who localpsi is, it is the superuser on my pc./common.h :^20 :1./common.h:: 100warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment]/* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad^ ^ ./common.h:./common.h102::221::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. warning^: '/*' within block comment [-Wcomment] ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix./common.h: 24^: 1: warning./common.h: :'/*' within block comment [-Wcomment]104 :1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h/* in G94 and also fixed restarting so that if you have different wavefuntions,: 26^: 1:./common.h :warning105: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the/* Revision 1.15 2003/08/17 22:57:37 crawdad ^^ ./common.h./common.h::10628::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:/* Removing libfile30 from the repository. I believe that all code reference107 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]29 :1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^/* Revision 1.8 1999/11/02 23:55:55 localpsi ^./common.h :30./common.h::1109:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.'/*' within block comment [-Wcomment] ^ ./common.h/* -TDC: 110^: 1:./common.h :warning32: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 111^: 1:./common.h :warning33: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:/* 1. Added the capability to do UHF. All of the features available with the34 :^1 : ./common.hwarning:: 112'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop../common.h :^113 :1./common.h:: 35warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ /* ./common.h^: 114:./common.h1::36 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: 1^: warning./common.h: :'/*' within block comment [-Wcomment]115 :1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^/* -TDC ^./common.h :116:./common.h1::39 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are/* Removal of mxcoef stuff for chkpt runs. ^^ ./common.h./common.h::11842::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:/* incorporated in this code.43 :^1 : ./common.hwarning:: 119'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:/*44 :^1 : ./common.hwarning:: 120'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:/* guessing code. The code no longer uses OPENTYPE to specify the type of47 :^1 : ./common.hwarning:: 122'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen /* occupation. The keword REFERENCE and MULTP can now be used to indicate any^ ^ ./common.h:./common.h49::1231::1 :warning : warning: rdtwo.cc:76: ./common.h:10'/*' within block comment [-Wcomment]:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:11./common.h:1:: 124warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h/* ROHF calculation) This code was moved to occ_fun.c. The code can also: 12^: 1: ./common.hwarning:: 125'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:/* guess at any multplicity in a highspin case, provided enough electrons.13 :^1 : ./common.hwarning:: 126'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: /* correctly beccause of changes in mid-March 2004 to optking.'/*' within block comment [-Wcomment] ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC/* Revision 1.7 1999/11/02 18:10:12 evaleev ^^ ./common.h./common.h::15128::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:16/* Direct SCF improved: 1^: warning./common.h: :'/*' within block comment [-Wcomment]129 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^/* AO basis, to avoid difficulties of transforming between MO and AO bases ^./common.h :133./common.h::119:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* when linear dependencies are present./* Revision 1.5 1999/08/17 19:04:13 evaleev ^^ ./common.h./common.h::20134::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: ^warning : '/*' within block comment [-Wcomment]./common.h :22:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.136 :^1 : ./common.hwarning:: 23'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* The backtransformation of the DIIS error vectors to the AO basis was not./common.h :^137 :1./common.h:: 24warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no'/*' within block comment [-Wcomment] ^ ./common.h:138:/* -TDC and EFV1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: /* Revision 1.15 2003/08/17 22:57:37 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140/* Removing libfile30 from the repository. I believe that all code reference: 1^: warning./common.h: :'/*' within block comment [-Wcomment]29 :1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^/* to the library have also been properly removed. The current version ^./common.h :141./common.h::130:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev /* -TDC^ ^ ./common.h:./common.h143::321::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^^ ./common.h./common.h::34144::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* Revision 1.3 1999/08/11 18:39:03 evaleev ./common.h^: 35:./common.h1::146 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ /* Revision 1.13 2002/11/24 22:52:17 crawdad./common.h :^147 :1./common.h:: 37warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1:/* Revision 1.2 1999/07/24 18:13:49 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:149:/* -TDC1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h/* -Daniel: 41^: 1:./common.h :warning151: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files./* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ^ ./common.h:83:1: warning: ./common.h'/*' within block comment [-Wcomment]: 56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: '/*' within block comment [-Wcomment]^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61/* matrices. Also added error message and exit if direct rohf singlet is: 1^: warning./common.h: :'/*' within block comment [-Wcomment]87 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning/* attempted since it doesn't work.: '/*' within block comment [-Wcomment] ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment]/* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:/* --Joe Kenny1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 89:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 64:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1/* Revision 1.2 2000/03/28 15:45:31 evaleev: ^warning : '/*' within block comment [-Wcomment]./common.h :91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.92 :^1 : ./common.hwarning:: 66'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:/*96 :^1 : ./common.hwarning:: 67'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ /* Revision 1.6 2000/08/23 17:15:16 sbrown./common.h :^97 :1./common.h:: 68warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^/* Added portions to separate out the correlation and exchange energy at the ^./common.h :98./common.h::169:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ /* density. ./common.h^: 100:./common.h1::71 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* that contains my psi files. ^./common.h :./common.h72::1011:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:/* Revision 1.9 1999/11/04 19:24:28 localpsi73 :^1 :./common.h :warning103: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^^ ./common.h:./common.h104::741::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1:/* in G94 and also fixed restarting so that if you have different wavefuntions, warning^: '/*' within block comment [-Wcomment] ./common.h:/*105 :^1 : ./common.hwarning:: 76'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h/* everything works. Also if you specify no DOCC and SOCC and restart, if the: 77^: 1./common.h:: warning106: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1:/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). warning: ^'/*' within block comment [-Wcomment] ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.8 1999/11/02 23:55:55 localpsi ./common.h^: 79:./common.h1::109 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: '/*' within block comment [-Wcomment]^ /*./common.h :^110 :1./common.h:: 81warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ /*./common.h :^111 :1./common.h:: 82warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ./common.h^: 112:./common.h1::83 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: '/*' within block comment [-Wcomment]^ /*./common.h :^84 :1./common.h:: 114warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: 85^: 1:./common.h :warning115: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:/* map) This entailed adding a pointer array right after the header in the SCF86 :^1 : ./common.hwarning:: 116'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:/* section of file30 that pointed to all of the data for the SCF caclulation.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :117:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny/* Functions were added to libfile30 to account for this and they are ^^ ./common.h./common.h::89118::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:90:1:/* incorporated in this code. warning^: '/*' within block comment [-Wcomment] ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.2 2000/03/28 15:45:31 evaleev./common.h :^120 :1:./common.h warning:: 91'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:/* Increased the MAX_BASIS and MAXIOFF to 40961 :^ warning: '/*' within block comment [-Wcomment] ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:/* guessing code. The code no longer uses OPENTYPE to specify the type of1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 122:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any warning^: '/*' within block comment [-Wcomment]./common.h :123:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^^ ./common.h:124./common.h::198:: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:/* guess at any multplicity in a highspin case, provided enough electrons.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 126:1: warning: '/*' within block comment [-Wcomment] /* /* that contains my psi files.^ ^ ./common.h:./common.h127::1011::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: /* Revision 1.7 1999/11/02 18:10:12 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:/* Direct SCF improved103 :^1 : ./common.hwarning:: 129'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: /* Revision 1.6 1999/10/22 19:47:17 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). warning^: '/*' within block comment [-Wcomment] ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: /* Revision 1.5 1999/08/17 19:04:13 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1/* Changed the default symmetric orthogonalization to the canonical :^ warning: ./common.h'/*' within block comment [-Wcomment]: 135:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^/* Revision 1.8 1999/11/02 23:55:55 localpsi ^./common.h :136:./common.h1::109 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways./* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ./common.h./common.h::110137::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1:/* Revision 1.5 2002/04/03 02:06:01 janssen ^warning : '/*' within block comment [-Wcomment] rdone.cc:15:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: /* Finish changes to use new include paths for libraries.'/*' within block comment [-Wcomment] ^ /*rdone.cc :^16 :1./common.h:: 114warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ rdone.cc:17:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ /* Revision 1.4 2002/03/06 22:44:41 sherrill ./common.h^: 115:rdone.cc1::18 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF/* Add new keyword orthog_only = true to just orthogonalize orbitals and do ^^ rdone.cc:./common.h19::1116:: 1warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* nothing else. ^ rdone.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:21:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:/* Revision 1.3 2001/06/21 21:00:37 crawdad1 :^ warningrdone.cc: :'/*' within block comment [-Wcomment]22 :1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are /* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only^ ^ ./common.hrdone.cc::23118::11:: warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: /* read and write one-electron quantities and to more explicitly use the libpsio'/*' within block comment [-Wcomment] ^ /* rdone.cc^: 24:./common.h1::120 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* structure to allow multiple quantities in a single one-electron IWL file. /* 3. Updated and fixed all of the problems associated with my previous^ ^ rdone.cc:./common.h25::1211::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* The frozen-core energy is no longer dealt with in these functions, but is/* guessing code. The code no longer uses OPENTYPE to specify the type of ^^ rdone.cc./common.h::26122::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* now handled in libfile30. The argument lists for these functions have ^/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^rdone.cc :27./common.h::1123:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* therefore changed quite a lot, and I've tried to correct all the PSI3 ^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet rdone.cc^: 28:./common.h1::124 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* codes that are affected. ^ rdone.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also/* -TDC ^^ ./common.hrdone.cc::12530::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ rdone.cc:31:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:/* Revision 1.2 2000/10/13 19:51:21 evaleev1 :^ warning: rdone.cc'/*' within block comment [-Wcomment]: 32:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. warning^: '/*' within block comment [-Wcomment] rdone.cc:33:1: warning: /* longer a square matrix. Had to rework some routines in libfile30, and add some./* Direct SCF improved ^ ^ ./common.h:139:./common.h1:: 129warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: 142^: 1: ./common.hwarning:: 132'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1:/* Revision 1.4 1999/08/11 19:24:53 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:/* Changed the default symmetric orthogonalization to the canonical144 :^1 : ./common.hwarning:: 135'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found,/* Revision 1.3 1999/08/11 18:39:03 evaleev ^^ ./common.h./common.h::136146::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix./* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ./common.h./common.h::147137::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138/* Revision 1.2 1999/07/24 18:13:49 crawdad: 1^: warning./common.h: :'/*' within block comment [-Wcomment]149 :1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h/* longer a square matrix. Had to rework some routines in libfile30, and add some.: 150:^1 : warning./common.h: :'/*' within block comment [-Wcomment]139 :1: warning/* -Daniel: '/*' within block comment [-Wcomment]^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ '/*' within block comment [-Wcomment] /* ^ rdone.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ rdone.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdone.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 18:10:14 evaleev ^ rdone.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ rdone.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:16 evaleev ^ rdone.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdone.cc:42:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdone.cc:43:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdone.cc:44:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdone.cc:45:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdone.cc:46:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdone.cc:47:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdone.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdone.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdone.cc:51:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from rotate_vector.cc:25: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]158 warnings generated. /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib init_scf.cc | sed 's/^init_scf.o/init_scf.o init_scf.d/g' > init_scf.d 228 warnings generated. packit_o.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ^ packit_o.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ packit_o.cc:11:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ packit_o.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ packit_o.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/29 20:39:29 evaleev ^ packit_o.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ packit_o.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev ^ packit_o.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ packit_o.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ packit_o.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ packit_o.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 23:55:59 localpsi ^ packit_o.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ packit_o.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ packit_o.cc:27:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ packit_o.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ packit_o.cc:30:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ packit_o.cc:31:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ packit_o.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ packit_o.cc:33:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ packit_o.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:35:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ packit_o.cc:36:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ packit_o.cc:37:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_o.cc:38:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ packit_o.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ packit_o.cc:40:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ packit_o.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_o.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib gprgid.cc | sed 's/^gprgid.o/gprgid.o gprgid.d/g' > gprgid.d packit_o.cc:'/*' within block comment [-Wcomment]44:1 : warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 87^: 1: warning: '/*' within block comment [-Wcomment] packit_o.cc:45:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be warning^: '/*' within block comment [-Wcomment] packit_o.cc/*: 46^: 1:./common.h :warning90: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no./common.h :^91 :1:packit_o.cc :warning47: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some./* ^^ packit_o.cc./common.h::4896::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT warning^: '/*' within block comment [-Wcomment] packit_o.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1/* and a whole bunch of other codes has to be fixed to work with such basis sets.: ^warning : '/*' within block comment [-Wcomment]packit_o.cc :50:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 99:1/*: ^warning : '/*' within block comment [-Wcomment]packit_o.cc :51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:53 crawdad ^/* OH and in case your wondering who localpsi is, it is the superuser on my pc ^packit_o.cc :./common.h52::100:11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.1 :^ warning: '/*' within block comment [-Wcomment] packit_o.cc:53:1: warning: '/*' within block comment [-Wcomment] /* -Daniel /* Revision 1.9 1999/11/04 19:24:28 localpsi^ ^ packit_o.cc:./common.h54::1031::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: packit_c.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/12/06 15:50:32 crawdad ^ packit_c.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ packit_c.cc:14:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ packit_c.cc:15:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ packit_c.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2001/06/29 20:39:29 evaleev ^ packit_c.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ packit_c.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ packit_c.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ packit_c.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:30 localpsi ^ packit_c.cc:24:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ packit_c.cc:25:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ packit_c.cc:26:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ packit_c.cc:27:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ packit_c.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 23:55:58 localpsi ^ packit_c.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ packit_c.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:32:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ packit_c.cc:33:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ packit_c.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:35:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ packit_c.cc:36:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ packit_c.cc:37:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ packit_c.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ packit_c.cc:39:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ packit_c.cc:40:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:41:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ packit_c.cc:42:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ packit_c.cc:43:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_c.cc:44:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ packit_c.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ packit_c.cc:46:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ packit_c.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_c.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ packit_c.cc:50:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ packit_c.cc:51:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ packit_c.cc:52:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ packit_c.cc:53:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_c.cc:54:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ packit_c.cc:55:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ packit_c.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:52 crawdad ^ packit_c.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ packit_c.cc:59:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ packit_c.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from rdone.cc:56: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] In file included from /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from packit_o.cc:62: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] packit_c.cc:68: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also init_scf.cc^ :./common.h12::1251::1 : warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: /* Revision 1.11.4.1 2004/04/06 21:29:05 crawdadwarning : ^'/*' within block comment [-Wcomment] init_scf.cc:13:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect../common.h :^129 :1:init_scf.cc :warning14: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ init_scf.cc:15/* Revision 1.6 1999/10/22 19:47:17 evaleev:1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:131:1: /* mathematically right. warning^: '/*' within block comment [-Wcomment] init_scf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ init_scf.cc:17:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).1 :^ warning: '/*' within block comment [-Wcomment]./common.h :132:/*1 :^ warning: init_scf.cc'/*' within block comment [-Wcomment]: 18:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2003/08/17 22:57:37 crawdad ^ init_scf.cc:19/* Revision 1.5 1999/08/17 19:04:13 evaleev: 1^: warning./common.h: :'/*' within block comment [-Wcomment]134 :1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* Changed the default symmetric orthogonalization to the canonical init_scf.cc^: 20:./common.h1::135 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found,init_scf.cc :^21 :1./common.h:: 136warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ init_scf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^/* -TDC ^./common.h :137init_scf.cc::123:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ init_scf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: /* Revision 1.10 2003/04/10 20:36:01 crawdadwarning : ^'/*' within block comment [-Wcomment] init_scf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1:/* Modifications to cscf to account for *very* large cases. Mainly converted warning^: '/*' within block comment [-Wcomment] init_scf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1/* terms to unsigned ints and more carefully computed pk-block sizes to avoid: ^warning : '/*' within block comment [-Wcomment]init_scf.cc :27:1: warning: '/*' within block comment [-Wcomment] /* overflows. ^ init_scf.cc:28:1: warning/* and a whole bunch of other codes has to be fixed to work with such basis sets.: '/*' within block comment [-Wcomment]^ /* -TDC ^/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet init_scf.cc: 29:^1 : warning: '/*' within block comment [-Wcomment] /* ./common.h^: 124:init_scf.cc1::30 :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.9 2002/11/24 22:52:17 crawdad ^ init_scf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1/* Merging the gbye-file30 branch into the main trunk.: ^warning : '/*' within block comment [-Wcomment]init_scf.cc :32:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:33:1: warning/* guess at any multplicity in a highspin case, provided enough electrons.: '/*' within block comment [-Wcomment]^ /*./common.h :^126 :1init_scf.cc:: 34warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8.2.1 2002/07/29 23:08:30 evaleev ^ init_scf.cc:35:1:/* Revision 1.7 1999/11/02 18:10:12 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:/* A major set of changes designed to convert all psi modules to use libchkpt.1 :^ warning: init_scf.cc'/*' within block comment [-Wcomment]: 36:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 130:1/*: ^warning : '/*' within block comment [-Wcomment]init_scf.cc :37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1:/* Revision 1.8 2002/05/15 02:29:14 sherrill warning^: '/*' within block comment [-Wcomment] init_scf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Read from checkpoint ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). init_scf.cc^: 39:./common.h1::132 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^/* ^init_scf.cc :40./common.h::1133:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.7 2002/04/03 02:06:01 janssen /* Revision 1.5 1999/08/17 19:04:13 evaleev^ ^ init_scf.cc:./common.h41::1341::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ /* Changed the default symmetric orthogonalization to the canonical init_scf.cc^: 42:./common.h1::135 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ init_scf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ /* Revision 1.6 2002/03/24 18:31:19 crawdad ./common.h^: 136:1init_scf.cc:: 44warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* NOW it works. ^ init_scf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* -TDC./common.h :^137 :1init_scf.cc:: 46warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: /* Revision 1.5 2002/03/24 18:30:08 crawdad'/*' within block comment [-Wcomment] ^ init_scf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1/* Beginning mods for libpsio-based file30. Current version works.: ^warning : '/*' within block comment [-Wcomment]init_scf.cc :49:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:50:1: warning: '/*' within block comment [-Wcomment]/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ /*./common.h :^140 :1: init_scf.ccwarning: :'/*' within block comment [-Wcomment]51 :1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:/* Revision 1.4 2002/03/24 17:28:14 crawdad1 :^ warning: '/*' within block comment [-Wcomment]init_scf.cc :52/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ /* Minor modifications in preparation for conversion to libpsio-based file30. ./common.h^ :143init_scf.cc::153::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:/* Revision 1.3 2000/10/13 19:51:21 evaleev144 :^1 : init_scf.ccwarning:: 56'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: 146^: 1: init_scf.ccwarning:: 57'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev/* ^^ init_scf.cc./common.h::59148::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. init_scf.cc^: 60:./common.h1::150 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ init_scf.cc/* -Daniel: 61^: 1:./common.h :warning151: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ init_scf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ init_scf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/11 16:00:38 localpsi ^ init_scf.cc:65:1: warning: '/*' within block comment [-Wcomment] /* Fixed minor bug in occupations. STB (11/11/99) ^ init_scf.cc:66:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:29 localpsi ^ init_scf.cc:68:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ init_scf.cc:69:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ init_scf.cc:70:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ init_scf.cc:71:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ init_scf.cc:72:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ init_scf.cc:74:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ init_scf.cc:75195: warning1s: generated. warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:15 evaleev ^ init_scf.cc:77:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ init_scf.cc:78:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ init_scf.cc:79:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ init_scf.cc:80:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ init_scf.cc:81:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ init_scf.cc:82:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ init_scf.cc:83:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ init_scf.cc:84:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 19:24:53 evaleev ^ init_scf.cc:86:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ init_scf.cc:87:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ init_scf.cc:89:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ init_scf.cc:90:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib form_vec.cc | sed 's/^form_vec.o/form_vec.o form_vec.d/g' > form_vec.d 185 ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 193 warnings generated. gprgid.cc warning:s9 generated. :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ gprgid.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ gprgid.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ gprgid.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ gprgid.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ gprgid.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ gprgid.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ gprgid.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ gprgid.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ gprgid.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ gprgid.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ gprgid.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 12 warnings generated. In file included from init_scf.cc:95: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib formgo.cc | sed 's/^formgo.o/formgo.o formgo.d/g' > formgo.d warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: 188'/*' within block comment [-Wcomment]/* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment]/* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^/* attempted since it doesn't work. ^./common.h :30./common.h::188:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:/* passes all test cases on my systems.89 :^1 : ./common.hwarning:: 31'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:90:1/* -TDC: ^warning : '/*' within block comment [-Wcomment]./common.h :32:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.2 2000/03/28 15:45:31 evaleev./common.h :^33 :1./common.h:: 91warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ /* Increased the MAX_BASIS and MAXIOFF to 4096./common.h :^34 :1./common.h:: 92warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h/* Revision 1.10 1999/11/11 21:15:13 localpsi: 35^: 1:./common.h :warning97: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) /* Revision 1.13 2002/11/24 22:52:17 crawdad^ ^ ./common.h:./common.h98::371::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* OH and in case your wondering who localpsi is, it is the superuser on my pc ./common.h^: 39:./common.h1::100 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:40:1: warning/* that contains my psi files.: '/*' within block comment [-Wcomment]^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad./common.h :^102 :1./common.h:: 41warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ /* Removal of mxcoef stuff for chkpt runs. ./common.h^: 103:./common.h1::42 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^./common.h :44./common.h::1104:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: /* in G94 and also fixed restarting so that if you have different wavefuntions,warning : ^'/*' within block comment [-Wcomment] ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC /* everything works. Also if you specify no DOCC and SOCC and restart, if the^ ^ ./common.h:./common.h47::1061::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: /* Revision 1.12 2002/04/03 02:06:01 janssen'/*' within block comment [-Wcomment] ^ /* ./common.h^: 49:./common.h1::108 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries./* Revision 1.8 1999/11/02 23:55:55 localpsi ^^ ./common.h./common.h::50109::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1/* Revision 1.11 2002/03/25 02:51:57 janssen: ^warning : '/*' within block comment [-Wcomment]./common.h :52/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]111 :1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ /* 1. Added the capability to do UHF. All of the features available with the ./common.h^: 54:./common.h1::112 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev /* other refrences have been added for UHF.^ ^ ./common.h:./common.h55::1131::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a57 :^1 : ./common.hwarning:: 115'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: /* Functions were added to libfile30 to account for this and they are'/*' within block comment [-Wcomment] ^ /*./common.h :^118 :1./common.h:: 61warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1:/* Revision 1.8 2000/12/05 19:40:02 sbrown warning^: '/*' within block comment [-Wcomment] ./common.h:/*62 :^1 : ./common.hwarning:: 120'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /*/* 3. Updated and fixed all of the problems associated with my previous ^^ ./common.h./common.h::64121::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1/* guessing code. The code no longer uses OPENTYPE to specify the type of: ^warning : '/*' within block comment [-Wcomment]./common.h :122:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT./* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^^ ./common.h./common.h::66123::11:: warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet1: warning^: ./common.h:124g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib formgc.cc | sed 's/^formgc.o/formgc.o formgc.d/g' > formgc.d :1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 182 warnings generated. '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning'/*' within block comment [-Wcomment]g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib formg2.cc | sed 's/^formg2.o/formg2.o formg2.d/g' > formg2.d /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] 151 warnings generated. /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib findit.cc | sed 's/^findit.o/findit.o findit.d/g' > findit.d ^ ./common.h:144:1: warning: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib errchk.cc | sed 's/^errchk.o/errchk.o errchk.d/g' > errchk.d '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:108:/* Finish changes to use new include paths for libraries.1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.8 1999/11/02 23:55:55 localpsi ^./common.h :51./common.h::1109:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.warning : ^'/*' within block comment [-Wcomment] ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h/* ^^ ./common.h./common.h::53111::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ /* Revision 1.10 2001/06/29 20:39:27 evaleev./common.h :^112 :1./common.h:: 55warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1/* Modified cscf to use libpsio to store supermatrix files.: ^warning : '/*' within block comment [-Wcomment]./common.h :56:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 114:/*1 :^ warning./common.h: :'/*' within block comment [-Wcomment]57 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:/* section of file30 that pointed to all of the data for the SCF caclulation.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:/* Added Unrestricted Kohn-Sham DFT.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 63:1: warning: '/*' within block comment [-Wcomment] /* /* incorporated in this code.^ ^ ./common.h:./common.h64::1191::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning/* Revision 1.7 2000/10/13 19:51:19 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* /* guessing code. The code no longer uses OPENTYPE to specify the type of^ ^ ./common.h:./common.h67::1221::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: /* occupation. The keword REFERENCE and MULTP can now be used to indicate any'/*' within block comment [-Wcomment] ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment]/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:/* density.125 :^1 : ./common.hwarning:: 71'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning/* Revision 1.5 2000/07/10 18:03:30 sbrown: '/*' within block comment [-Wcomment]^ /*./common.h :^73 :1:./common.h :warning127: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^./common.h :128./common.h::174:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1/* calculations. Only done for the RHF case.: ^warning : '/*' within block comment [-Wcomment]./common.h :75/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]130 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:/* Revision 1.4 2000/06/22 22:14:58 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 77:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:/* Revision 1.5 1999/08/17 19:04:13 evaleev1: warning^: '/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Changed the default symmetric orthogonalization to the canonical./common.h :^81 :1./common.h:: 135warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: /* but avoids problems when accuracy is switched and we have to wipe out density'/*' within block comment [-Wcomment] ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1/* matrices. Also added error message and exit if direct rohf singlet is: ^warning : '/*' within block comment [-Wcomment]./common.h :87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88/* and a whole bunch of other codes has to be fixed to work with such basis sets.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]141 :1: warning: /* --Joe Kenny'/*' within block comment [-Wcomment] ^ /* ./common.h^: 89:1./common.h:: 142warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning/* Revision 1.2 2000/03/28 15:45:31 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.92 :^1 : ./common.hwarning:: 144'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:/*96 :^1 : ./common.hwarning:: 145'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:/* Revision 1.3 1999/08/11 18:39:03 evaleev97 :^1 : ./common.hwarning:: 146'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ /* Added some checks on the lowest eigenvalue of the overlap matrix../common.h :^98 :1./common.h:: 147warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ /*./common.h :^99 :1./common.h:: 148warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: /* OH and in case your wondering who localpsi is, it is the superuser on my pc'/*' within block comment [-Wcomment] ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150/* that contains my psi files.: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 101:1: warning: '/*' within block comment [-Wcomment]/* -Daniel ^/* ^ ./common.h./common.h::102151::11: :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] 139 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ecalc.cc | sed 's/^ecalc.o/ecalc.o ecalc.d/g' > ecalc.d warnings generated. /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dmat_2.cc | sed 's/^dmat_2.o/dmat_2.o dmat_2.d/g' > dmat_2.d /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8.8.1 2004/04/10 19:41:32 crawdad ^ form_vec.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ form_vec.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ form_vec.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ form_vec.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ form_vec.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ form_vec.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/04/03 02:06:01 janssen ^ form_vec.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ form_vec.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/03/25 02:51:57 janssen ^ form_vec.cc:23:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ form_vec.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/10/13 19:51:20 evaleev ^ form_vec.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ form_vec.cc:27:1218 warnings generated. : warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:31 sbrown ^ form_vec.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ form_vec.cc:30:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ form_vec.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/07/06 21:06:05 sbrown ^ form_vec.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Fixed a seg fault inf form_vec.c ^ form_vec.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/07/06 20:04:01 sbrown ^ form_vec.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ form_vec.cc:37:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ form_vec.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/07/05 21:47:30 sbrown ^ form_vec.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. ^ form_vec.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ form_vec.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ form_vec.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ form_vec.ccg++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dmat.cc | sed 's/^dmat.o/dmat.o dmat.d/g' > dmat.d :46:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ form_vec.cc:47:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ form_vec.cc:48:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ form_vec.cc:49:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ form_vec.cc:50:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ form_vec.cc:51:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ form_vec.cc:52:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ form_vec.cc:53:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ form_vec.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ form_vec.cc:56:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 157 warnings generated. formgo.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formgo.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formgo.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/17 19:40:46 evaleev ^ formgo.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ formgo.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:57 localpsi ^ formgo.cc:16:1: warning: '/*' within block comment [-Wcomment] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib diis.cc | sed 's/^diis.o/diis.o diis.d/g' > diis.d /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ formgo.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:18:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ formgo.cc:19:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ formgo.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:21:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ formgo.cc:22:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ formgo.cc:23:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ formgo.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ formgo.cc:25:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ formgo.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:27:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ formgo.cc:28:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ formgo.cc:29:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ formgo.cc:30:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ formgo.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ formgo.cc:32:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ formgo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgo.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgo.cc:36:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgo.cc:37:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgo.cc:38:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formgo.cc:39:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formgo.cc:40:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formgo.cc:41:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formgo.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgo.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ formg2.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formg2.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formg2.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formg2.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formg2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formg2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formg2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formg2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formg2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formg2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formg2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formg2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formg2.cc:23:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ formgc.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formgc.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formgc.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ formgc.cc:13:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ formgc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgc.cc:17:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgc.cc:18:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgc.cc:19:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formgc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formgc.cc:21:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formgc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formgc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from form_vec.cc:61: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ findit.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ findit.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:14 evaleev ^ findit.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ findit.cc:16:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ findit.cc:17:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ findit.cc:18:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ findit.cc:19:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ findit.cc:20:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ findit.cc:21:1: warning: '/*' within block comment [-Wcomment] errchk.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ errchk.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ errchk.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ errchk.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ errchk.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ errchk.cc:14:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ errchk.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ errchk.cc:16:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ errchk.cc:17:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ errchk.cc:18:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ errchk.cc:19:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ errchk.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ errchk.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ errchk.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ errchk.cc:23:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ findit.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ findit.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:51 crawdad ^ findit.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ findit.cc:25:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ findit.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from formgo.cc:51: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] In file included from formg2.cc:28: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] 15 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib dft_inputs.cc | sed 's/^dft_inputs.o/dft_inputs.o dft_inputs.d/g' > dft_inputs.d In file included from formgc.cc:31: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat_2.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ dmat_2.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat_2.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat_2.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ dmat_2.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ dmat_2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ dmat_2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ dmat_2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ dmat_2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat_2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ dmat_2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmat_2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from findit.cc:34: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 184 warnings generated. ecalc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.4.1 2004/04/10 19:41:32 crawdad ^ ecalc.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ ecalc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ ecalc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ ecalc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ ecalc.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ecalc.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2003/04/14 17:25:47 sherrill ^ ecalc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Change "total energy" to "SCF total energy" to make more explicit for ^ ecalc.cc:21:1: warning: '/*' within block comment [-Wcomment] /* new users. Yeah, this will probably break some test case perl scripts ^ ecalc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* temporarily :) ^ ecalc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2001/01/04 14:13:35 sbrown ^ ecalc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ecalc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ecalc.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/12/05 19:40:03 sbrown ^ ecalc.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ecalc.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/09/02 20:48:51 evaleev ^ ecalc.cc:32:1: warning: '/*' within block comment [-Wcomment] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cleanup.cc | sed 's/^cleanup.o/cleanup.o cleanup.d/g' > cleanup.d dmat.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/12/05 19:40:03 sbrown ^ dmat.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ dmat.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/10 18:03:30 sbrown ^ dmat.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ dmat.cc:14:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ dmat.cc:15:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/06 20:04:01 sbrown ^ dmat.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ dmat.cc:18:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ dmat.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/26 19:04:09 sbrown ^ dmat.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ dmat.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:14:59 evaleev ^ dmat.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ dmat.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmat.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmat.cc:30:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmat.cc:31:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmat.cc:32:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmat.cc:33:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmat.cc:34:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ dmat.cc:35:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmat.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ dmat.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ dmat.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:40:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] 176/* Print out one- and two-electron energies every iteration if iprint&2 ./* Revision 1.6 1999/11/17 19:40:45 evaleev ^ ^ dmat.ccecalc.cc::4133::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ecalc.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^/* Revision 1.5 2000/08/23 17:15:16 sbrown ^dmat.cc :42ecalc.cc::135:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ dmat.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ /* Revision 1.5 1999/11/02 23:23:42 evaleevecalc.cc :^36 :1dmat.cc:: 44warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Commented out a line in dmat.. ^ /* end the calculation as well as do the consistency check on the integrateddmat.cc :^ 45:ecalc.cc1:37:: 1warning:: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* ^ /* density. ^dmat.cc :46ecalc.cc::138:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ dmat.cc/* Revision 1.4 2000/06/26 19:04:09 sbrown: 47^: 1:ecalc.cc :warning40: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /*/* Added DFT capapbilities to interface with cints using direct scf ^^ dmat.ccecalc.cc::4941::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ecalc.cc:42:1: warning: /* Revision 1.3 1999/10/22 19:47:18 evaleev'/*' within block comment [-Wcomment] ^ dmat.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ ecalc.cc:43:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ dmat.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)./* Revision 1.2 1999/08/17 19:04:14 evaleev ^^ ecalc.ccdmat.cc::4453::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ecalc.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat.cc/* Revision 1.2 2000/06/02 13:32:16 kenny :^54 :1ecalc.cc:: 46warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:48:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ecalc.cc:49:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of dmat.cc^: 56ecalc.cc::150:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ecalc.cc:51/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 1^: warning: dmat.cc'/*' within block comment [-Wcomment] :57:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ecalc.cc:52:1: warning/* longer a square matrix. Had to rework some routines in libfile30, and add some.: ^ dmat.cc:58:1: warning: 157 warning'/*' within block comment [-Wcomment]s generated. /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ dmat.cc:59:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ dmat.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ dmat.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmat.cc:63:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ dmat.cc:64:1: warning: '/*' within block comment [-Wcomment] /* ^ 154 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cscf.cc | sed 's/^cscf.o/cscf.o cscf.d/g' > cscf.d warnings generated. In file included from /* Revision 1.6 1999/10/22 19:47:17 evaleevdiis.cc ^ :12:1: ./common.h:131:1: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev /* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev^ ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] diis.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ diis.cc:14:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ diis.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* when linear dependencies are present../common.h :^137 :1diis.cc:: 16warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:17:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.1 2004/04/06 21:29:05 crawdad ^ diis.cc:18:1: warning/* longer a square matrix. Had to rework some routines in libfile30, and add some.: ^'/*' within block comment [-Wcomment] ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect./* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^^ diis.cc./common.h::19140::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning/* The backtransformation of the DIIS error vectors to the AO basis was not: '/*' within block comment [-Wcomment]^ /* diis.cc^: 20:./common.h1::142 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ diis.cc:21:1:/* Revision 1.4 1999/08/11 19:24:53 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:143:1: /* -TDC and EFVwarning : ^'/*' within block comment [-Wcomment] diis.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleevwarning : ^'/*' within block comment [-Wcomment] /*diis.cc :^24 :1./common.h:: 145warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ diis.cc:25:1:/* Revision 1.3 1999/08/11 18:39:03 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:/*146 :^1 : diis.ccwarning:: 26'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:55 localpsi /* Added some checks on the lowest eigenvalue of the overlap matrix.^ ^ diis.cc:./common.h27::1471::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ diis.cc:28:1/* Revision 1.2 1999/07/24 18:13:49 crawdad: ^warning : '/*' within block comment [-Wcomment]./common.h :149:/*1 :^ warning: diis.cc'/*' within block comment [-Wcomment]: 29:1: warning: '/*' within block comment [-Wcomment] dmat_2.cc/* 1. Added the capability to do UHF. All of the features available with the:25: ./common.h:10^: 1: warning: '/*' within block comment [-Wcomment] diis.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h/* other refrences have been added for UHF.: 11^: 1: diis.ccwarning:: 31'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ diis.cc:33:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ diis.cc:34:1: warning: /* correctly beccause of changes in mid-March 2004 to optking.'/*' within block comment [-Wcomment] ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1:/* section of file30 that pointed to all of the data for the SCF caclulation. warning^: '/*' within block comment [-Wcomment]diis.cc :35:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 16:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^diis.cc :36./common.h::117:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* incorporated in this code. ^ diis.cc:37:1: warning: '/*' within block comment [-Wcomment] /* /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in^ ^ diis.cc:./common.h38::181::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^/* AO basis, to avoid difficulties of transforming between MO and AO bases ^diis.cc :39./common.h::119:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1/* guessing code. The code no longer uses OPENTYPE to specify the type of: ^warning : '/*' within block comment [-Wcomment]diis.cc :40:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad /* occupation. The keword REFERENCE and MULTP can now be used to indicate any^ ^ ./common.h:diis.cc22::411::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet^ ^ ./common.h:diis.cc23::421::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not /* ROHF calculation) This code was moved to occ_fun.c. The code can also^ ^ ./common.h:diis.cc24::431::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ /* -TDC and EFV diis.cc^: 44:./common.h1::26 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* diis.cc^: 45:./common.h1::27 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ /* Revision 1.15 2003/08/17 22:57:37 crawdad diis.cc^: 46:./common.h1::28 :warning1: :'/*' within block comment [-Wcomment] warning: /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1:/* Changed the default symmetric orthogonalization to the canonical warning: '/*' within block comment [-Wcomment] ^ /* -Daniel diis.cc^: 47:./common.h1::151 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ diis.cc:48:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ diis.cc:49:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ diis.cc:50:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ diis.cc:51:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ diis.cc:52:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ diis.cc:53:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ diis.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ diis.cc:56:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ '/*' within block comment [-Wcomment]In file included from dmat.cc:72: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:29./common.h::111:: 1:warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ /* Major mods based on merge with stable psi-3-2-1 release. Note that this ./common.h^: 30:1./common.h:: 12warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^/* -TDC ^./common.h :13./common.h::132:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h/* -TDC: 34^: 1:./common.h :warning15: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 17:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ./common.h^: 37:./common.h1::18 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1:/* AO basis, to avoid difficulties of transforming between MO and AO bases warning^: '/*' within block comment [-Wcomment] ./common.h:19:1/* -TDC: ^warning : '/*' within block comment [-Wcomment]./common.h :39:1: warning: '/*' within block comment [-Wcomment] /* ^ /* when linear dependencies are present../common.h :^40 :1./common.h:: 20warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1/* Removal of mxcoef stuff for chkpt runs.: ^warning : '/*' within block comment [-Wcomment]./common.h :42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.'/*' within block comment [-Wcomment] ^ /* ./common.h^: 23:./common.h1::44 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ /* The backtransformation of the DIIS error vectors to the AO basis was not./common.h :^45 :1./common.h:: 24warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^/* Minor fixes related to libchkpt conversion. ^./common.h :25./common.h::146:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC/* -TDC and EFV ^^ ./common.h./common.h::4726::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.h./common.h::4827::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen /* Revision 1.15 2003/08/17 22:57:37 crawdad^ ^ ./common.h:./common.h49::281::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1/* Removing libfile30 from the repository. I believe that all code reference: ^warning : '/*' within block comment [-Wcomment]./common.h :29/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]51 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen /* to the library have also been properly removed. The current version^ ^ ./common.h:./common.h52::301::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^/* passes all test cases on my systems. ^./common.h :53./common.h::131:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ /* -TDC./common.h :^54 :1./common.h:: 32warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1:/* Revision 1.10 2001/06/29 20:39:27 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment]/* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.9 2001/01/04 14:13:34 sbrown ^/* ^./common.h :58./common.h::136:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37/* Fixed the problem with iconv: The new versions of linux had iconv already: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 59:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^/* -TDC ^./common.h :60./common.h::139:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* ^./common.h :61./common.h::140:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad./common.h :^62 :1./common.h:: 41warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63/* Removal of mxcoef stuff for chkpt runs.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]42 :1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:64:1/* -TDC: ^warning : '/*' within block comment [-Wcomment]./common.h :43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.7 2000/10/13 19:51:19 evaleev: 44^: 1:./common.h :warning65: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1:/* Minor fixes related to libchkpt conversion. warning^: '/*' within block comment [-Wcomment] ./common.h:46/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]67 :1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.6 2000/08/23 17:15:16 sbrown ^./common.h :48./common.h::168:: 1warning:: '/*' within block comment [-Wcomment]warning : 155 warnings generated. /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] cleanup.cc'/*' within block comment [-Wcomment]In file included from diis.cc:61: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:69./common.h::111:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^./common.h :70./common.h::112:: 1: warning: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning/* version has not been fully tested and some scf-optn test cases do not run: '/*' within block comment [-Wcomment]^ /*./common.h :^13 :1./common.h:: 72warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown /* correctly beccause of changes in mid-March 2004 to optking.^ ^ ./common.h:./common.h73::141::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* /* Enabling cscf to send over just the occupied SCF eigenvector for DFT^ ^ ./common.h:./common.h16::741::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* calculations. Only done for the RHF case. ^^ ./common.h./common.h::1775::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:/* Revision 1.4 2000/06/22 22:14:58 evaleev18 :^1 : ./common.hwarning:: 77'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).: 20:^1 : warning./common.h: :'/*' within block comment [-Wcomment]78 :1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:21/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]79 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h/* Revision 1.3 2000/06/02 13:32:14 kenny: 22^: 1:./common.h :warning80: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.^ ^ ./common.h:./common.h82::231::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global/* The backtransformation of the DIIS error vectors to the AO basis was not ^^ ./common.h./common.h::8324::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h/* -TDC and EFV: 84^: 1:./common.h :warning26: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning/* Revision 1.15 2003/08/17 22:57:37 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1:/* Removing libfile30 from the repository. I believe that all code reference warning^: '/*' within block comment [-Wcomment] ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1:/* to the library have also been properly removed. The current version warning^: '/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: /* passes all test cases on my systems.warning : ^'/*' within block comment [-Wcomment] ./common.h:31:1/* --Joe Kenny: ^warning : '/*' within block comment [-Wcomment]./common.h :89:1/* -TDC: ^warning : '/*' within block comment [-Wcomment]./common.h :32/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]90 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1:/* Revision 1.14 2002/12/22 17:01:14 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.10 1999/11/11 21:15:13 localpsi36 :^1 : ./common.hwarning:: 97'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk./* ^^ ./common.h./common.h::3899::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* OH and in case your wondering who localpsi is, it is the superuser on my pc40 :^1 : ./common.hwarning:: 100'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad/* that contains my psi files. ^^ ./common.h./common.h::41101::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment]/* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi/* -TDC ^^ ./common.h./common.h::10343::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ /* in G94 and also fixed restarting so that if you have different wavefuntions, ./common.h^: 46:1./common.h:: 105warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1:/* everything works. Also if you specify no DOCC and SOCC and restart, if the warning^: '/*' within block comment [-Wcomment] ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning/* wavefunctions are different, it will guess again.: '/*' within block comment [-Wcomment]^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Finish changes to use new include paths for libraries.: 108^: 1:./common.h :warning50: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1/* Revision 1.8 1999/11/02 23:55:55 localpsi: ^warning : '/*' within block comment [-Wcomment]./common.h :109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning/* libciomr.h -> libciomr/libciomr.h: '/*' within block comment [-Wcomment]^ /*./common.h :^53 :1./common.h:: 111warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the /* Revision 1.10 2001/06/29 20:39:27 evaleev^ ^ ./common.h:./common.h112::551::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113/* Modified cscf to use libpsio to store supermatrix files.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]56 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :114/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]57 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^./common.h :58./common.h::1115:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ /* map) This entailed adding a pointer array right after the header in the SCF ./common.h^: 59:./common.h1::116 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ /* section of file30 that pointed to all of the data for the SCF caclulation. ./common.h^: 60:./common.h1::117 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:/* Revision 1.8 2000/12/05 19:40:02 sbrown118 :^1 : ./common.hwarning:: 62'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:/* Added Unrestricted Kohn-Sham DFT.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 63:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 120:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev/* 3. Updated and fixed all of the problems associated with my previous ^^ ./common.h./common.h::65121::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] :9:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ecalc.cc:53:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1/* attempted since it doesn't work.: ^warning : '/*' within block comment [-Wcomment]ecalc.cc :54:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ecalc.cc:55:1:/* guess at any multplicity in a highspin case, provided enough electrons. warning^: '/*' within block comment [-Wcomment] ./common.h:/*126 :^1 : ecalc.ccwarning:: 56'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ ecalc.cc:57:1/* Revision 1.7 1999/11/02 18:10:12 evaleev: ^warning : '/*' within block comment [-Wcomment]./common.h :128:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ ecalc.cc:58/* Direct SCF improved: 1^: warning./common.h: :'/*' within block comment [-Wcomment]129 :1/*: ^warning : '/*' within block comment [-Wcomment]ecalc.cc :59/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]130 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:56 localpsi ^ ecalc.cc:60/* Revision 1.6 1999/10/22 19:47:17 evaleev: 1^: warning./common.h: :'/*' within block comment [-Wcomment]131 :1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ecalc.cc:61/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: 1^: warning./common.h: :'/*' within block comment [-Wcomment]132 :1:/* warning^: '/*' within block comment [-Wcomment] ecalc.cc:62/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]133 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ /* 1. Added the capability to do UHF. All of the features available with the ./common.h^: 134:ecalc.cc1::63 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ /* Changed the default symmetric orthogonalization to the canonicalecalc.cc :^64 :1./common.h:: 135warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ecalc.cc:65:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: '/*' within block comment [-Wcomment]^ ecalc.cc:66:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning/* map) This entailed adding a pointer array right after the header in the SCF: '/*' within block comment [-Wcomment]^ ecalc.cc:67:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: /* section of file30 that pointed to all of the data for the SCF caclulation.warning : ^'/*' within block comment [-Wcomment] ecalc.cc:68:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:/* Functions were added to libfile30 to account for this and they are139 :^1 : ecalc.ccwarning:: 69'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ecalc.cc:70:1: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQTwarning : ^'/*' within block comment [-Wcomment] ./common.h:/*140 :^1 : ecalc.ccwarning:: 71'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^/* 3. Updated and fixed all of the problems associated with my previous ^./common.h :141ecalc.cc::172:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ecalc.cc/* Revision 1.4 1999/08/11 19:24:53 evaleev: 73^: 1:./common.h :warning143: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ecalc.cc:74:1: warning/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: '/*' within block comment [-Wcomment]^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singletwarning : ^'/*' within block comment [-Wcomment] ecalc.cc:75:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ecalc.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* guess at any multplicity in a highspin case, provided enough electrons.: 148^: 1:ecalc.cc :warning77: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:78:/* Revision 1.2 1999/07/24 18:13:49 crawdad1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ ecalc.cc:79:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical/* -Daniel ^^ ecalc.cc./common.h::80151::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ecalc.cc:81:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ecalc.cc:82:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ecalc.cc:83:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ecalc.cc:84:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ecalc.cc:85:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ecalc.cc:86:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ ecalc.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ ecalc.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: In file included from dft_inputs.cc:/* Revision 1.31 2005/11/10 16:37:50 evaleev'/*' within block comment [-Wcomment] ^ /* ^ ./common.hcleanup.cc::10810::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning/* Added CHECK_MO_ORTHONORMALITY input keyword. Useful for debugging.: '/*' within block comment [-Wcomment]^ cleanup.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:12:/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.30 2004/08/12 19:13:32 crawdad111 :^1 : cleanup.ccwarning:: 13'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h/* Corrected computation of for UHF references. The equations were: 112^: 1:cleanup.cc :warning14: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* coded correctly, but variable types screwed up results for doublets, /*^ ^ cleanup.cc:./common.h15::1141::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* quartets, etc. -TDC ^ cleanup.cc:16:1: warning: '/*' within block comment [-Wcomment] /* /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a^ ^ cleanup.cc:./common.h17::1151::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.29 2004/05/03 04:32:40 crawdad ^ cleanup.cc:18:1: /* map) This entailed adding a pointer array right after the header in the SCFwarning : ^'/*' within block comment [-Wcomment] ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ cleanup.cc:19:1: /* section of file30 that pointed to all of the data for the SCF caclulation.warning : ^'/*' within block comment [-Wcomment] ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ cleanup.cc:20:/* Functions were added to libfile30 to account for this and they are1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^/* correctly beccause of changes in mid-March 2004 to optking. ^./common.h :119cleanup.cc::121:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ /* -TDC./common.h :^120 :1cleanup.cc:: 22warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:23:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.28.4.1 2004/04/01 22:04:49 evaleev ^ cleanup.cc:24:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* A critical bug: lagrangian was not written out to chkpt file correctly ^ cleanup.cc:25:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* thanks to missing symblk offsets in computing MO indices. ROHF HF gradients ^ cleanup.cc:26:1: warning: '/*' within block comment [-Wcomment] /* now work correctly./* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^^ cleanup.cc./common.h::27124::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ cleanup.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:/* Revision 1.28 2003/08/17 22:57:37 crawdad1 :^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 29:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1:/* Removing libfile30 from the repository. I believe that all code reference warning^: '/*' within block comment [-Wcomment] cleanup.cc:/*30 :^1 : ./common.hwarning:: 127'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^/* to the library have also been properly removed. The current version ^./common.h :128cleanup.cc::131:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:/* passes all test cases on my systems.1 :^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 32:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 130:1:/* -TDC warning^: '/*' within block comment [-Wcomment] cleanup.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.6 1999/10/22 19:47:17 evaleev cleanup.cc^: 34:./common.h1::131 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.27 2003/08/09 17:39:56 crawdad ^ cleanup.cc:35:1:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). warning^: '/*' within block comment [-Wcomment] ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* I added the ability to determine frozen core orbitals for UHF references to ^ cleanup.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* cleanup.c. I also commented out ip_cwk_clear and ip_cwk_add calls in ^ cleanup.cc:37:1: warning: /* Changed the default symmetric orthogonalization to the canonical'/*' within block comment [-Wcomment] ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* cleanup.c, guess.c, scf_input.c and scf_iter_2.c. These calls were (1) poor ^ cleanup.cc:38:1: warning/* orthogonalization. Now, if near-linear dependencies in the basis are found,: '/*' within block comment [-Wcomment]^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* design and (2) interfering with default ip_tree behavior needed to simplify ^ cleanup.cc:39:1: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning : ^'/*' within block comment [-Wcomment] ./common.h:137:1: warning: '/*' within block comment [-Wcomment]/* the format of input.dat. ^ cleanup.cc:40:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:41:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 138:1/*: ^warning : '/*' within block comment [-Wcomment]cleanup.cc :42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.26 2003/05/19 22:26:26 crawdad ^/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^cleanup.cc :43./common.h::1139:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Added phase corrections for UHF orbitals. ^ cleanup.cc:44:1: warning: '/*' within block comment [-Wcomment]/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ /* -TDC./common.h :^140 :1cleanup.cc:: 45warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:46:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1:/* Revision 1.25 2003/05/06 20:47:22 evaleev warning^: '/*' within block comment [-Wcomment]cleanup.cc :47/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]142 :1: warning: '/*' within block comment [-Wcomment] /* CSCF can now find frzvpi from the eigenvalues. ^ cleanup.cc/* Revision 1.4 1999/08/11 19:24:53 evaleev: 48^: 1:./common.h :warning143: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] cleanup.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.24 2003/05/02 15:39:23 evaleev ^ cleanup.cc/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: 50^: 1:./common.h :warning144: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Added ability to figure out the number of frozen doubly occupied orbitals in each irrep. ^ cleanup.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:/* Revision 1.3 1999/08/11 18:39:03 evaleev52 :1^: warning: '/*' within block comment [-Wcomment]./common.h :146:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.23 2003/04/14 17:25:47 sherrill ^ cleanup.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: /* Change "total energy" to "SCF total energy" to make more explicit for'/*' within block comment [-Wcomment] ^ /* cleanup.cc^: 54:./common.h1::148 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h/* new users. Yeah, this will probably break some test case perl scripts: 149^: 1:cleanup.cc :warning55: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* temporarily :) ^ cleanup.cc:56:1: warning: /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.'/*' within block comment [-Wcomment] ^ /* ./common.h^: 150:cleanup.cc1::57 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1:/* Revision 1.22 2002/12/22 17:01:14 evaleev warning^: '/*' within block comment [-Wcomment] cleanup.cc:58:/*1 :^ warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ cleanup.cc:59:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.21 2002/12/06 20:39:08 evaleev ^ cleanup.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Write total SCF energy as reference energy as well. ^ cleanup.cc:62:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:63:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.20 2002/12/06 15:50:32 crawdad ^ cleanup.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ cleanup.cc:65:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ cleanup.cc:66:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:67:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:68:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.19 2002/11/24 22:52:17 crawdad ^ cleanup.cc:69:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ cleanup.cc:70:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:71:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.4 2002/11/23 21:54:45 crawdad ^ cleanup.cc:73:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ cleanup.cc:74:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.3 2002/11/23 19:35:14 sherrill ^ cleanup.cc:77:1: warning: '/*' within block comment [-Wcomment] /* re-institute writing scf vector to file30 if !USE_LIBCHKPT ^ cleanup.cc:78:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.2 2002/10/01 22:16:28 sherrill ^ cleanup.cc:80:1: warning: '/*' within block comment [-Wcomment] /* Fix a few minor libchkpt/libfile30 things (one define condition was ^ cleanup.cc:81:1: warning: '/*' within block comment [-Wcomment] /* backwards), turn off libfile30 unless we're really using it, and ^ cleanup.cc:82:1: warning: '/*' within block comment [-Wcomment] /* clean up a stupid mistake for the orthog_only option ---CDS ^ cleanup.cc:83:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.1 2002/07/29 23:08:30 evaleev ^ cleanup.cc:85:1: warning: '/*' within block comment [-Wcomment] /* A major set of changes designed to convert all psi modules to use libchkpt. ^ cleanup.cc:86:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18 2002/05/30 20:16:49 crawdad ^ cleanup.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Accidentally left dmalloc calls in place. Fixed. ^ cleanup.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:90:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.17 2002/05/30 12:57:08 crawdad ^ cleanup.cc:92:1: warning: '/*' within block comment [-Wcomment] /* Buf fix. psio_done() was called before chkpt_close(). ^ cleanup.cc:93:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:94:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:95:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2002/05/07 22:40:56 sherrill ^ cleanup.cc:96:1: warning: '/*' within block comment [-Wcomment] /* Fix missing s=&scf_info[k] in UHF case for evals, fix missing bracket ^ cleanup.cc:97:1: warning: '/*' within block comment [-Wcomment] /* in RHF case. ^ cleanup.cc:98:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:99:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2002/04/28 04:34:10 crawdad ^ cleanup.cc:100:1: warning: '/*' within block comment [-Wcomment] /* Finshed initial additions for mirroring old file30 with new PSIF_CHKPT. I ^ cleanup.cc:101:1: warning: '/*' within block comment [-Wcomment] /* believe that everything cscf wrote to file30 is also written to PSIF_CHKPT. ^ cleanup.cc:102:1: warning: '/*' within block comment [-Wcomment] /* Now ready to start converting other codes to libchkpt. ^ cleanup.cc:103:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:104:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:105:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/04/27 22:28:48 crawdad ^ cleanup.cc:106:1: warning: '/*' within block comment [-Wcomment] /* More changes to cleanup in preparation for libchkpt conversion. ^ cleanup.cc:107:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:108:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/04/27 18:33:20 crawdad ^ cleanup.cc:110:1: warning: '/*' within block comment [-Wcomment] /* Working on changes for new libchkpt code. Current version does no reading ^ cleanup.cc:111:1: warning: '/*' within block comment [-Wcomment] /* from chkpt yet. ^ cleanup.cc:112:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:113:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/03/25 03:16:51 sherrill ^ cleanup.cc:115:1: warning: '/*' within block comment [-Wcomment] /* Changed name of mxcoef keyword to Mxcoef ^ cleanup.cc:116:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 03:05:45 crawdad ^ cleanup.cc:118:1: warning: '/*' within block comment [-Wcomment] /* More additions for new chkpoint file. ^ cleanup.cc:119:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:120:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2002/03/25 02:17:36 janssen ^ cleanup.cc:122:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ cleanup.cc:123:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/03/25 01:07:59 crawdad ^ cleanup.cc:125:1: warning: '/*' within block comment [-Wcomment] /* Some changes to cleanup et al. to write SCF-generated data to both old ^ cleanup.cc:126:1: warning: '/*' within block comment [-Wcomment] /* file30 and new chkpt. ^ cleanup.cc:127:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:128:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:129:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/03/25 00:02:00 sherrill ^ cleanup.cc:130:1: warning: '/*' within block comment [-Wcomment] /* Add libpsio ^ cleanup.cc:131:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:132:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/01/04 18:03:24 crawdad ^ cleanup.cc:133:1: warning: '/*' within block comment [-Wcomment] /* Minor change to set phase_check flag to true when starting from a core ^ cleanup.cc:134:1: warning: '/*' within block comment [-Wcomment] /* guess. This is to allow correlated calculations that might have stopped ^ cleanup.cc:135:1: warning: '/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^ cleanup.cc:136:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:137:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2001/06/29 20:39:27 evaleev ^ cleanup.cc:139:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ cleanup.cc:140:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:141:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2001/05/31 01:12:25 sherrill ^ cleanup.cc:142:1: warning: '/*' within block comment [-Wcomment] /* fix up printing orbital eigenvalues, now does TCSCF too! ^ cleanup.cc:143:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:144:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2001/04/11 19:31:46 sherrill ^ cleanup.cc:145:1: warning: '/*' within block comment [-Wcomment] /* I removed printing all MO's by default, since this gets pretty big ^ cleanup.cc:146:1: warning: '/*' within block comment [-Wcomment] /* and useless for many of the molecules of interest today. I added ^ cleanup.cc:147:1: warning: '/*' within block comment [-Wcomment] /* a nice subroutine to print out orbital eigenvalues. It seems ^ cleanup.cc:148:1: warning: '/*' within block comment [-Wcomment] /* to work for RHF/ROHF/UHF but is probably broken for TCSCF, which ^ cleanup.cc:149:1: warning: '/*' within block comment [-Wcomment] /* I'll try to check later. ^ cleanup.cc:150:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:151:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:19 evaleev ^ cleanup.cc:152:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new ^ cleanup.cc:153:1: warning: '/*' within block comment [-Wcomment] /* "Mo-projection-capable" INPUT. ^ cleanup.cc:154:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:155:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/08/23 17:15:15 sbrown ^ cleanup.cc:156:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ cleanup.cc:157:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ cleanup.cc:158:1: warning: '/*' within block comment [-Wcomment] /* density. ^ cleanup.cc:159:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:160:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev ^ cleanup.cc:161:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ cleanup.cc:162:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:163:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/11 21:04:36 evaleev ^ cleanup.cc:164:1: warning: '/*' within block comment [-Wcomment] /* A very minor fix. ^ cleanup.cc:165:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:185:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/10/22 19:47:17 evaleev ^ cleanup.cc:186:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ cleanup.cc:187:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:188:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/11 17:03:17 evaleev ^ cleanup.cc:189:1: warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ cleanup.cc:190:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:191:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/19 14:44:16 evaleev ^ cleanup.cc:192:1: warning: '/*' within block comment [-Wcomment] /* Tiny fix in cleanup(). ^ cleanup.cc:193:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:194:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ cleanup.cc:195cscf.cc:1:: 6warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ cleanup.cc:196:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ cleanup.cc:197:1: warning: '/*' within block comment [-Wcomment] /*************************************************************************/ ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ cleanup.cc:198:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ cleanup.cc:199:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add ^ cleanup.cc:200:1: warning: '/*' within block comment [-Wcomment] /* some. The progrem prints out a warning if near-linear dependencies are ^ cleanup.cc:201:1: warning: '/*' within block comment [-Wcomment] /* found. TRANSQT and a whole bunch of other codes has to be fixed to ^ cleanup.cc:202:1: warning: '/*' within block comment [-Wcomment] /* work with such basis sets. ^ cleanup.cc:203:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:204:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ cleanup.cc:205:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ cleanup.cc:206:1: warning: '/*' within block comment [-Wcomment] /* -Ed */ ^ 184195 warnings generated. warnings generated. In file included from cleanup.cc:210: ./common.h:10:1:In file included from 7ecalc.cc:94: : ./common.h:10:1: warning./common.h: :'/*' within block comment [-Wcomment]10 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad /* Major mods based on merge with stable psi-3-2-1 release. Note that this^ ^ ./common.h:12:1: ./common.hwarning:: 11'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning/* Major mods based on merge with stable psi-3-2-1 release. Note that this: '/*' within block comment [-Wcomment] ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1:/* version has not been fully tested and some scf-optn test cases do not run warning^: '/*' within block comment [-Wcomment] ./common.h/* :^13 :1./common.h:: 16warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: /* correctly beccause of changes in mid-March 2004 to optking.warning : ^'/*' within block comment [-Wcomment] ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in warning^: '/*' within block comment [-Wcomment] ./common.h/* :^18 :1./common.h:: 16warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in'/*' within block comment [-Wcomment] ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ /* AO basis, to avoid difficulties of transforming between MO and AO bases./common.h :^21 :1./common.h:: 19warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad /* when linear dependencies are present.^ ^ ./common.h:./common.h22::201::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: ^warning : '/*' within block comment [-Wcomment] ./common.h:23:1: warning: '/*' within block comment [-Wcomment]/* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h/* The backtransformation of the DIIS error vectors to the AO basis was not: 26^: 1:./common.h :warning24: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:27:1: warning: /* mathematically right.'/*' within block comment [-Wcomment] ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ /* -TDC and EFV ./common.h^: 28:./common.h1::26 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1/* Revision 1.15 2003/08/17 22:57:37 crawdad: ^warning : '/*' within block comment [-Wcomment]./common.h :28:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: /* Removing libfile30 from the repository. I believe that all code referencewarning : ^'/*' within block comment [-Wcomment] ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* to the library have also been properly removed. The current version ./common.h^: 32:./common.h1::30 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^/* -TDC ^./common.h :34./common.h::132:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* Revision 1.14 2002/12/22 17:01:14 evaleev./common.h :^35 :1./common.h:: 34warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^./common.h :37./common.h::135:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment]/* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad /* -TDC^ ^ ./common.h:./common.h37::391::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad /* -TDC^ ^ ./common.h:./common.h41::391::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning/* Removal of mxcoef stuff for chkpt runs.: '/*' within block comment [-Wcomment]^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad^ ^ ./common.h:./common.h43::411::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ /* -TDC./common.h :^45 :1: ./common.hwarning:: 43'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Minor fixes related to libchkpt conversion. :^44 :1./common.h:: 46warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1:/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:/*45 :^1 : ./common.hwarning:: 48'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:/* Revision 1.12 2002/04/03 02:06:01 janssen46 :^1 : ./common.hwarning:: 49'/*' within block comment [-Wcomment]: 1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:47:1: /* Finish changes to use new include paths for libraries.warning ^: '/*' within block comment [-Wcomment] ./common.h:50/*: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:48:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:/* Revision 1.11 2002/03/25 02:51:57 janssen1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 52:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. /* libciomr.h -> libciomr/libciomr.h^ ^ ./common.h:./common.h50::531::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* ^ ^ ./common.h:54./common.h::151:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1/* Revision 1.11 2002/03/25 02:51:57 janssen: ^warning : '/*' within block comment [-Wcomment] ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: /* libciomr.h -> libciomr/libciomr.h'/*' within block comment [-Wcomment] ^ /* ^ ./common.h:./common.h53::571::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1:/* Modified cscf to use libpsio to store supermatrix files. warning^: '/*' within block comment [-Wcomment] ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: /* assigned to something else so I changed all references of it to scf_conv.'/*' within block comment [-Wcomment] ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.9 2001/01/04 14:13:34 sbrown ^^ ./common.h./common.h::6158::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: /* Fixed the problem with iconv: The new versions of linux had iconv alreadywarning : ^'/*' within block comment [-Wcomment] ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64/* assigned to something else so I changed all references of it to scf_conv.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]60 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.7 2000/10/13 19:51:19 evaleev61 :^1 : ./common.hwarning:: 65'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ /* Added Unrestricted Kohn-Sham DFT. ./common.h^: 66:./common.h1::63 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ /* ./common.h^: 67:./common.h1::64 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev ./common.h^: 68:./common.h1::65 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: '/*' within block comment [-Wcomment] ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1/* end the calculation as well as do the consistency check on the integrated: ^warning : '/*' within block comment [-Wcomment]./common.h :70:1: warning: '/*' within block comment [-Wcomment] /* density. /* Revision 1.6 2000/08/23 17:15:16 sbrown^ ^ ./common.h:./common.h71::681::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ /* Revision 1.5 2000/07/10 18:03:30 sbrown./common.h :^69 :1./common.h:: 73warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^./common.h :70./common.h::174:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: /* calculations. Only done for the RHF case.'/*' within block comment [-Wcomment] ^ /* ./common.h^: 75:./common.h1::72 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: /* Revision 1.4 2000/06/22 22:14:58 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).warning : '/*' within block comment [-Wcomment]^ /*./common.h :^78 :1./common.h:: 76warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning/* Revision 1.3 2000/06/02 13:32:14 kenny: '/*' within block comment [-Wcomment]^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ./common.h^: 79:./common.h1::83 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment]/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ /* ./common.h^: 84:./common.h1::81 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: In file included from /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singletcscf.cc:171: ./common.h:10^: 1: warning: '/*' within block comment [-Wcomment] ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h::11125::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. /* Major mods based on merge with stable psi-3-2-1 release. Note that this^ ^ ./common.h:./common.h126::121::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:/* Direct SCF improved14 :^1 : ./common.hwarning:: 129'/*' within block comment [-Wcomment]: 1: warning/* -TDC: ^'/*' within block comment [-Wcomment] ./common.h:/*15 :^1 : ./common.hwarning:: 130'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in /*^ ^ ./common.h:./common.h18::1331::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:/* AO basis, to avoid difficulties of transforming between MO and AO bases1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present./* Changed the default symmetric orthogonalization to the canonical ^^ ./common.h./common.h::20135::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad136 :^1 : ./common.hwarning:: 22'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: 137^: 1:./common.h :warning23: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h/* The backtransformation of the DIIS error vectors to the AO basis was not: 138^: 1:./common.h :warning24: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment] ^ ./common.h:139:/* -TDC and EFV1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: /* Revision 1.15 2003/08/17 22:57:37 crawdad'/*' within block comment [-Wcomment] ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets./* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^^ ./common.h./common.h::14185::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h/* Revision 1.4 1999/08/11 19:24:53 evaleev: 86^: 1:./common.h :warning143: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.'/*' within block comment [-Wcomment] ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. /*^ ^ ./common.h:./common.h88::1451::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: /* Revision 1.3 1999/08/11 18:39:03 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 146^: 1:./common.h :warning90: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev /* Added some checks on the lowest eigenvalue of the overlap matrix.^ ^ ./common.h:./common.h91::1471::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: /* Increased the MAX_BASIS and MAXIOFF to 4096'/*' within block comment [-Wcomment] ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.2 1999/07/24 18:13:49 crawdad96: 1^: warning: ./common.h'/*' within block comment [-Wcomment] :149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): 150^: 1:./common.h :warning98:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* /* -Daniel^ ^./common.h :99:./common.h1::151 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^warning : '/*' within block comment [-Wcomment]./common.h :29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h/* to the library have also been properly removed. The current version: 11^: 1:./common.h :warning30: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31/* Major mods based on merge with stable psi-3-2-1 release. Note that this: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 12:1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment]/* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.15 :^1 : ./common.hwarning:: 35'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h/*: ^16 :1./common.h::36 :1warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: '/*' within block comment [-Wcomment] ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: 39^: 1:./common.h :warning18: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^./common.h :19./common.h::141:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ /* Removal of mxcoef stuff for chkpt runs. ./common.h^: 20:./common.h1::42 :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ /* -TDC ./common.h^: 21./common.h::143:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad'/*' within block comment [-Wcomment] ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1/* Minor fixes related to libchkpt conversion.: ^warning : '/*' within block comment [-Wcomment]./common.h :46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment]/* The backtransformation of the DIIS error vectors to the AO basis was not ^ /* ./common.h^: 24:./common.h1::48 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1/* Revision 1.12 2002/04/03 02:06:01 janssen: ^warning : '/*' within block comment [-Wcomment]./common.h :49:1: warning/* -TDC and EFV: '/*' within block comment [-Wcomment]^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Finish changes to use new include paths for libraries.: 27^: 1:./common.h :warning50: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ '/*' within block comment [-Wcomment]/* Revision 1.15 2003/08/17 22:57:37 crawdad ^ /* ^ ./common.h./common.h::14828:1::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^/* to the library have also been properly removed. The current version ^./common.h :151:./common.h1::30 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: /*151 ^ warning s generated. ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] 217 warnings/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no'/*' within block comment [-Wcomment] ^ ./common.h:138:1: warning: /* attempted since it doesn't work.'/*' within block comment [-Wcomment] ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89/* longer a square matrix. Had to rework some routines in libfile30, and add some.: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 139:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ./common.h^: 91:./common.h1::140 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. /*^ ^ ./common.h:./common.h141::961::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]144 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning/* that contains my psi files.: '/*' within block comment [-Wcomment]^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1:/* Added some checks on the lowest eigenvalue of the overlap matrix. warning^: '/*' within block comment [-Wcomment] ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.9 1999/11/04 19:24:28 localpsi ./common.h^: 148:./common.h1::103 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment]/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: /* in G94 and also fixed restarting so that if you have different wavefuntions,'/*' within block comment [-Wcomment] ^ ./common.h:/* -Daniel105 :^1 : ./common.hwarning:: 151'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ generated. 140 warnings generated. 318 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cscf.cc -o cscf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cleanup.cc -o cleanup.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dft_inputs.cc -o dft_inputs.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c diis.cc -o diis.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dmat.cc -o dmat.o cscf.ccg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dmat_2.cc -o dmat_2.o :6:1: warning: '/*' within block comment [-Wcomment] /*************************************************************************/ ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c ecalc.cc -o ecalc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c errchk.cc -o errchk.o cleanup.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.31 2005/11/10 16:37:50 evaleev ^ cleanup.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Added CHECK_MO_ORTHONORMALITY input keyword. Useful for debugging. ^ cleanup.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.30 2004/08/12 19:13:32 crawdad ^ cleanup.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Corrected computation of for UHF references. The equations were ^ cleanup.cc:14:1: warning: '/*' within block comment [-Wcomment] /* coded correctly, but variable types screwed up results for doublets, ^ cleanup.cc:15:1: warning: '/*' within block comment [-Wcomment] /* quartets, etc. -TDC ^ cleanup.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.29 2004/05/03 04:32:40 crawdad ^ cleanup.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ cleanup.cc:19:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ cleanup.cc:20:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ cleanup.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.28.4.1 2004/04/01 22:04:49 evaleev ^ cleanup.cc:24:1: warning: '/*' within block comment [-Wcomment] /* A critical bug: lagrangian was not written out to chkpt file correctly ^ cleanup.cc:25:1: warning: '/*' within block comment [-Wcomment] /* thanks to missing symblk offsets in computing MO indices. ROHF HF gradients ^ cleanup.cc:26:1: warning: '/*' within block comment [-Wcomment] /* now work correctly. ^ cleanup.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.28 2003/08/17 22:57:37 crawdad ^ cleanup.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ cleanup.cc:30:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ cleanup.cc:31:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ cleanup.cc:32:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.27 2003/08/09 17:39:56 crawdad ^ cleanup.cc:35:1: warning: '/*' within block comment [-Wcomment] /* I added the ability to determine frozen core orbitals for UHF references to ^ cleanup.cc:36:1: warning: '/*' within block comment [-Wcomment] /* cleanup.c. I also commented out ip_cwk_clear and ip_cwk_add calls in ^ cleanup.cc:37:1: warning: '/*' within block comment [-Wcomment] /* cleanup.c, guess.c, scf_input.c and scf_iter_2.c. These calls were (1) poor ^ cleanup.cc:38:1: warning: '/*' within block comment [-Wcomment] /* design and (2) interfering with default ip_tree behavior needed to simplify ^ cleanup.cc:39:1: warning: '/*' within block comment [-Wcomment] /* the format of input.dat. ^ cleanup.cc:40:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.26 2003/05/19 22:26:26 crawdad ^ cleanup.cc:43g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c findit.cc -o findit.o :1: warning: '/*' within block comment [-Wcomment] /* Added phase corrections for UHF orbitals. ^ cleanup.cc:44:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.25 2003/05/06 20:47:22 evaleev ^ cleanup.cc:47:1: warning: '/*' within block comment [-Wcomment] /* CSCF can now find frzvpi from the eigenvalues. ^ cleanup.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.24 2003/05/02 15:39:23 evaleev ^ cleanup.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Added ability to figure out the number of frozen doubly occupied orbitals in each irrep. ^ cleanup.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.23 2003/04/14 17:25:47 sherrill ^ cleanup.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Change "total energy" to "SCF total energy" to make more explicit for ^ cleanup.cc:54:1: warning: '/*' within block comment [-Wcomment] /* new users. Yeah, this will probably break some test case perl scripts ^ cleanup.cc:55:1: warning: '/*' within block comment [-Wcomment] /* temporarily :) ^ cleanup.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.22 2002/12/22 17:01:14 evaleev ^ cleanup.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ cleanup.cc:59:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.21 2002/12/06 20:39:08 evaleev ^ cleanup.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Write total SCF energy as reference energy as well. ^ cleanup.cc:62:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:63:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.20 2002/12/06 15:50:32 crawdad ^ cleanup.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ cleanup.cc:65:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ cleanup.cc:66:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:67:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:68:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.19 2002/11/24 22:52:17 crawdad ^ cleanup.cc:69:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ cleanup.cc:70:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:71:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.4 2002/11/23 21:54:45 crawdad ^ cleanup.cc:73:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ cleanup.cc:74:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.3 2002/11/23 19:35:14 sherrill ^ cleanup.cc:77:1: warning: '/*' within block comment [-Wcomment] /* re-institute writing scf vector to file30 if !USE_LIBCHKPT ^ cleanup.cc:78:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.2 2002/10/01 22:16:28 sherrill ^ cleanup.cc:80:1: warning: '/*' within block comment [-Wcomment] /* Fix a few minor libchkpt/libfile30 things (one define condition was ^ cleanup.cc:81:1: warning: '/*' within block comment [-Wcomment] /* backwards), turn off libfile30 unless we're really using it, and ^ cleanup.cc:82:1: warning: '/*' within block comment [-Wcomment] /* clean up a stupid mistake for the orthog_only option ---CDS ^ cleanup.cc:83:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.1 2002/07/29 23:08:30 evaleev ^ cleanup.cc:85:1: warning: '/*' within block comment [-Wcomment] /* A major set of changes designed to convert all psi modules to use libchkpt. ^ cleanup.cc:86:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18 2002/05/30 20:16:49 crawdad ^ cleanup.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Accidentally left dmalloc calls in place. Fixed. ^ cleanup.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:90:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.17 2002/05/30 12:57:08 crawdad ^ cleanup.cc:92:1: warning: '/*' within block comment [-Wcomment] /* Buf fix. psio_done() was called before chkpt_close(). ^ cleanup.cc:93:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:94:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:95:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2002/05/07 22:40:56 sherrill ^ cleanup.cc:96:1: warning: '/*' within block comment [-Wcomment] /* Fix missing s=&scf_info[k] in UHF case for evals, fix missing bracket ^ cleanup.cc:97:1: warning: '/*' within block comment [-Wcomment] /* in RHF case. ^ cleanup.cc:98:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:99:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2002/04/28 04:34:10 crawdad ^ cleanup.cc:100:1: warning: '/*' within block comment [-Wcomment] /* Finshed initial additions for mirroring old file30 with new PSIF_CHKPT. I ^ cleanup.cc:101:1: warning: '/*' within block comment [-Wcomment] /* believe that everything cscf wrote to file30 is also written to PSIF_CHKPT. ^ cleanup.cc:102:1: warning: '/*' within block comment [-Wcomment] /* Now ready to start converting other codes to libchkpt. ^ cleanup.cc:103:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:104:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:105:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/04/27 22:28:48 crawdad ^ cleanup.cc:106:1: warning: '/*' within block comment [-Wcomment] /* More changes to cleanup in preparation for libchkpt conversion. ^ cleanup.cc:107:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:108:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/04/27 18:33:20 crawdad ^ cleanup.cc:110:1: warning: '/*' within block comment [-Wcomment] /* Working on changes for new libchkpt code. Current version does no reading ^ cleanup.cc:111:1: warning: '/*' within block comment [-Wcomment] /* from chkpt yet. ^ cleanup.cc:112:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:113:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/03/25 03:16:51 sherrill ^ cleanup.cc:115:1: warning: '/*' within block comment [-Wcomment] /* Changed name of mxcoef keyword to Mxcoef ^ cleanup.cc:116:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 03:05:45 crawdad ^ cleanup.cc:118:1: warning: '/*' within block comment [-Wcomment] /* More additions for new chkpoint file. ^ cleanup.cc:119:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:120:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2002/03/25 02:17:36 janssen ^ cleanup.cc:122:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ cleanup.cc:123:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/03/25 01:07:59 crawdad ^ cleanup.cc:125:1: warning: '/*' within block comment [-Wcomment] /* Some changes to cleanup et al. to write SCF-generated data to both old ^ cleanup.cc:126:1: warning: '/*' within block comment [-Wcomment] /* file30 and new chkpt. ^ cleanup.cc:127:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:128:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:129:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/03/25 00:02:00 sherrill ^ cleanup.cc:130:1: warning: '/*' within block comment [-Wcomment] /* Add libpsio ^ cleanup.cc:131:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:132:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/01/04 18:03:24 crawdad ^ cleanup.cc:133:1: warning: '/*' within block comment [-Wcomment] /* Minor change to set phase_check flag to true when starting from a core ^ cleanup.cc:134:1: warning: '/*' within block comment [-Wcomment] /* guess. This is to allow correlated calculations that might have stopped ^ cleanup.cc:135:1: warning: '/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^ cleanup.cc:136:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:137:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2001/06/29 20:39:27 evaleev ^ cleanup.cc:139:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ cleanup.cc:140:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:141:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2001/05/31 01:12:25 sherrill ^ cleanup.cc:142:1: warning: '/*' within block comment [-Wcomment] /* fix up printing orbital eigenvalues, now does TCSCF too! ^ cleanup.cc:143:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:144:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2001/04/11 19:31:46 sherrill ^ cleanup.cc:145:1: warning: '/*' within block comment [-Wcomment] /* I removed printing all MO's by default, since this gets pretty big ^ cleanup.cc:146:1: warning: '/*' within block comment [-Wcomment] /* and useless for many of the molecules of interest today. I added ^ cleanup.cc:147:1: warning: '/*' within block comment [-Wcomment] /* a nice subroutine to print out orbital eigenvalues. It seems ^ cleanup.cc:148:1: warning: '/*' within block comment [-Wcomment] /* to work for RHF/ROHF/UHF but is probably broken for TCSCF, which ^ cleanup.cc:149:1: warning: '/*' within block comment [-Wcomment] /* I'll try to check later. ^ cleanup.cc:150:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:151:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:19 evaleev ^ cleanup.cc:152:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new ^ cleanup.cc:153:1: warning: '/*' within block comment [-Wcomment] /* "Mo-projection-capable" INPUT. ^ cleanup.cc:154:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:155:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/08/23 17:15:15 sbrown ^ cleanup.cc:156:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ cleanup.cc:157:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ cleanup.cc:158:1: warning: '/*' within block comment [-Wcomment] /* density. ^ cleanup.cc:159:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:160:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev ^ cleanup.cc:161:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ cleanup.cc:162:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:163:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/11 21:04:36 evaleev ^ cleanup.cc:164:1: warning: '/*' within block comment [-Wcomment] /* A very minor fix. ^ cleanup.cc:165:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:185:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/10/22 19:47:17 evaleev ^ cleanup.cc:186:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ cleanup.cc:187:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:188:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/11 17:03:17 evaleev ^ cleanup.cc:189:1: warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ cleanup.cc:190:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:191:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/19 14:44:16 evaleev ^ cleanup.cc:192:1: warning: '/*' within block comment [-Wcomment] /* Tiny fix in cleanup(). ^ cleanup.cc:193:1: warning: '/*' within block comment [-Wcomment] /* ^g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c formg2.cc -o formg2.o cleanup.cc:194:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ cleanup.cc:195:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ cleanup.cc:196:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ cleanup.cc:197:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ cleanup.cc:198:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ cleanup.cc:199:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add ^ cleanup.cc:200:1: warning: '/*' within block comment [-Wcomment] /* some. The progrem prints out a warning if near-linear dependencies are ^ cleanup.cc:201:1: warning: '/*' within block comment [-Wcomment] /* found. TRANSQT and a whole bunch of other codes has to be fixed to ^ cleanup.cc:202:1: warning: '/*' within block comment [-Wcomment] /* work with such basis sets. ^ cleanup.cc:203:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:204:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ cleanup.cc:205:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ cleanup.cc:206:1: warning: '/*' within block comment [-Wcomment] /* -Ed */ ^ diis.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev ^ diis.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ diis.cc:14:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ diis.cc:15:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ diis.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.1 2004/04/06 21:29:05 crawdad ^ diis.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ diis.cc:19:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ diis.cc:20:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ diis.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ diis.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ diis.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ diis.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:55 localpsi ^ diis.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ diis.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ diis.cc:30:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ diis.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:32:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ diis.cc:33:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ diis.cc:34:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ diis.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ diis.cc:36:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ diis.cc:37:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:38:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ diis.cc:39:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ diis.cc:40:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ diis.cc:41:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ diis.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ diis.cc:43:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ diis.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ diis.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ diis.cc:47:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ diis.cc:48:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ diis.cc:49:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ diis.cc:50:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ diis.cc:51:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ diis.cc:52:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ diis.cc:53:dmat.cc1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ diis.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ diis.cc:56:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ :9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/12/05 19:40:03 sbrown ^ dmat.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ dmat.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/10 18:03:30 sbrown ^ dmat.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ dmat_2.cc:9:1: warning: '/*' within block comment [-Wcomment]dmat.cc:14:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ dmat.cc:15:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/06 20:04:01 sbrown ^ dmat.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ dmat.cc:18:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ dmat.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/26 19:04:09 sbrown ^ dmat.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ dmat.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:14:59 evaleev ^ dmat.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ dmat.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmat.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmat.cc:30:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmat.cc:31:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmat.cc:32:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmat.cc:33:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmat.cc:34:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ dmat.cc:35:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmat.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ dmat.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ dmat.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/17 19:40:45 evaleev ^ dmat.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmat.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/02 23:23:42 evaleev ^ dmat.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Commented out a line in dmat.. ^ dmat.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ dmat.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ dmat.cc:50:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ dmat.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ dmat.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat.cc:54:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat.cc:55:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ dmat.cc:56:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ dmat.cc:57:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ dmat.cc:58:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ dmat.cc:59:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ dmat.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ dmat.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmat.cc:63:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ dmat.cc:64:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ dmat_2.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat_2.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat_2.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ dmat_2.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ dmat_2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ dmat_2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ dmat_2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ dmat_2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat_2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ dmat_2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmat_2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ ecalc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.4.1 2004/04/10 19:41:32 crawdad ^ ecalc.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ ecalc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ ecalc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ ecalc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons.errchk.cc ^ ecalc.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ecalc.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2003/04/14 17:25:47 sherrill ^ ecalc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Change "total energy" to "SCF total energy" to make more explicit for ^ ecalc.cc:21:1: warning: '/*' within block comment [-Wcomment] /* new users. Yeah, this will probably break some test case perl scripts ^ ecalc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* temporarily :) ^ ecalc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2001/01/04 14:13:35 sbrown ^ ecalc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ecalc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ecalc.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/12/05 19:40:03 sbrown ^ ecalc.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ecalc.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/09/02 20:48:51 evaleev ^ ecalc.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Print out one- and two-electron energies every iteration if iprint&2 . ^ ecalc.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/08/23 17:15:16 sbrown ^ ecalc.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ecalc.cc:36:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ecalc.cc:37:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ecalc.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/26 19:04:09 sbrown ^ ecalc.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ ecalc.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ ecalc.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ecalc.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:16 kenny ^ ecalc.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ecalc.cc:49:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ecalc.cc:50:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ecalc.cc:51:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ecalc.cc:52:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ecalc.cc:53:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ecalc.cc:54:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ecalc.cc:55:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:56:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ ecalc.cc:57:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ ecalc.cc:58:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:56 localpsi ^ ecalc.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ecalc.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:62:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ecalc.cc:63:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ecalc.cc:64:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:65:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ecalc.cc:66:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ecalc.cc:67:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ecalc.cc:68:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ecalc.cc:69:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ecalc.cc:70:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:71:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ecalc.cc:72:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ecalc.cc:73:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ecalc.cc:74:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ecalc.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ecalc.cc:76:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ecalc.cc:77:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:78:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ ecalc.cc:79:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ecalc.cc:80:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ecalc.cc:81:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ecalc.cc:82:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ecalc.cc:83:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ecalc.cc:84:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ecalc.cc:85:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ecalc.cc:86:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ ecalc.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ ecalc.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ findit.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ findit.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:14 evaleev ^ findit.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ findit.cc:16:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ findit.cc:17:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ findit.cc:18:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ findit.cc:19:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ findit.cc:20:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ findit.cc:21:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ findit.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ findit.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:51 crawdad ^ findit.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ findit.cc:25:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ findit.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ :9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ errchk.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ errchk.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ errchk.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ errchk.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ errchk.cc:14:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ errchk.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ errchk.cc:16:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ errchk.cc:17:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ errchk.cc:18:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ errchk.cc:19:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ errchk.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ errchk.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ errchk.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ errchk.cc:23:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ formg2.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formg2.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formg2.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formg2.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formg2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formg2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formg2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formg2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formg2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formg2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formg2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formg2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formg2.cc:23:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from cscf.cc:171: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 15 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c formgc.cc -o formgc.o In file included from cleanup.cc:210: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] In file included from dft_inputs.cc:7: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from In file included from diis.cc:61: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] In file included from dmat.cc:72: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62dmat_2.cc:25: ./common.h:10:1: warning: /* Fixed the problem with iconv: The new versions of linux had iconv already'/*' within block comment [-Wcomment] ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this/* ^^ ./common.h./common.h::1261::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1/* version has not been fully tested and some scf-optn test cases do not run: ^warning : '/*' within block comment [-Wcomment]./common.h :13:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /*/* correctly beccause of changes in mid-March 2004 to optking. ^^ ./common.h./common.h::6414::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: /* Revision 1.7 2000/10/13 19:51:19 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 65^: 1:./common.h :warning16: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in/* ^^ ./common.h./common.h::1867::11: :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^/* Revision 1.6 2000/08/23 17:15:16 sbrown ^./common.h :19:1./common.h:: 68warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: /* Added portions to separate out the correlation and exchange energy at the'/*' within block comment [-Wcomment] ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment]/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h/* density.: 23^: 1:./common.h :warning71: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning/* Revision 1.5 2000/07/10 18:03:30 sbrown: '/*' within block comment [-Wcomment]^ ./common.h:73:1: warning/* mathematically right.: '/*' within block comment [-Wcomment]^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT26 :^1 : ./common.hwarning:: 74'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: /* Revision 1.15 2003/08/17 22:57:37 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:/*28 :^1 : ./common.hwarning:: 76'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ /* Removing libfile30 from the repository. I believe that all code reference./common.h :^77 :1:./common.h :warning29: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h/* passes all test cases on my systems.: 78^: 1:./common.h :warning31: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:79/* -TDC: 1^: warning./common.h: :'/*' within block comment [-Wcomment]32 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.3 2000/06/02 13:32:14 kenny33 :^1 : ./common.hwarning:: 80'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:/* Revision 1.14 2002/12/22 17:01:14 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 34:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 82:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global./common.h :^35 :1./common.h:: 83warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ /* Revision 1.13 2002/11/24 22:52:17 crawdad./common.h :^84 :1./common.h:: 37warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ./common.h^: 38:./common.h1::85 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1/* but avoids problems when accuracy is switched and we have to wipe out density: ^warning : '/*' within block comment [-Wcomment]./common.h :86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: /* Removal of mxcoef stuff for chkpt runs.'/*' within block comment [-Wcomment] ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ /* -TDC ./common.h^: 88:./common.h1::43 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /*/* --Joe Kenny ^^ ./common.h./common.h::4489::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* -TDC ./common.h^: 92:./common.h1::47 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* ./common.h^: 96:./common.h1::48 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^/* Revision 1.12 2002/04/03 02:06:01 janssen ^./common.h :97./common.h::149:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ./common.h^: 50:./common.h1::98 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^/* ^./common.h :51./common.h::199:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning/* OH and in case your wondering who localpsi is, it is the superuser on my pc: '/*' within block comment [-Wcomment]^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1:/* that contains my psi files. warning^: '/*' within block comment [-Wcomment] ./common.h:/*101 :^1 : ./common.hwarning:: 54'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: /* Revision 1.9 1999/11/04 19:24:28 localpsiwarning : ^'/*' within block comment [-Wcomment] ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /*/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^^ ./common.h./common.h::57104::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning/* in G94 and also fixed restarting so that if you have different wavefuntions,: '/*' within block comment [-Wcomment]^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning/* everything works. Also if you specify no DOCC and SOCC and restart, if the: '/*' within block comment [-Wcomment]^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ /* wavefunctions are different, it will guess again../common.h :^60 :1./common.h:: 107warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ /*./common.h :^61 :1./common.h:: 108warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi: 62^: 1:./common.h :warning109: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 64:1:./common.h :warning: 110'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev./common.h :^ 111:./common.h1::65 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ /* 1. Added the capability to do UHF. All of the features available with the./common.h :^66 :1: ./common.hwarning:: 112'/*' within block comment [-Wcomment]: 1:/* ^warning : '/*' within block comment [-Wcomment]./common.h :67:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ /* Revision 1.6 2000/08/23 17:15:16 sbrown./common.h :^113 :1./common.h:: 68warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a'/*' within block comment [-Wcomment] ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ /* density../common.h :^ 116:./common.h1:71:: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^/* section of file30 that pointed to all of the data for the SCF caclulation. ^./common.h :73:1./common.h: :warning117: '/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:/* calculations. Only done for the RHF case.1 :^ warning./common.h: :'/*' within block comment [-Wcomment]75 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* incorporated in this code.76 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]119 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.4 2000/06/22 22:14:58 evaleev120 :^1 : ./common.hwarning:: 77'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h/* guessing code. The code no longer uses OPENTYPE to specify the type of: 78^: 1:./common.h :warning122: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any/* Revision 1.3 2000/06/02 13:32:14 kenny ^^ ./common.h./common.h::12380::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet1 :^ warning: '/*' within block comment [-Wcomment]./common.h :124:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:/* ROHF calculation) This code was moved to occ_fun.c. The code can also1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 125:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:/* guess at any multplicity in a highspin case, provided enough electrons.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^/* but avoids problems when accuracy is switched and we have to wipe out density ^./common.h :129./common.h::186:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:/* attempted since it doesn't work.131 :^1 : ./common.hwarning:: 88'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 132^: 1:./common.h :warning90: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: /* Revision 1.5 1999/08/17 19:04:13 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* /* Changed the default symmetric orthogonalization to the canonical^ ^ ./common.h:./common.h96::1351::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: /* orthogonalization. Now, if near-linear dependencies in the basis are found,warning : ^'/*' within block comment [-Wcomment] ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be warning^: '/*' within block comment [-Wcomment] ./common.h:/*137 :^1 : ./common.hwarning:: 99'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138/* OH and in case your wondering who localpsi is, it is the superuser on my pc: 1^: warning./common.h: :'/*' within block comment [-Wcomment]100 :1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1/* longer a square matrix. Had to rework some routines in libfile30, and add some.: ^warning : '/*' within block comment [-Wcomment]./common.h :139/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]102 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ./common.h^: 103:./common.h1::140 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets../common.h :^104 :1./common.h:: 141warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1:/* Revision 1.4 1999/08/11 19:24:53 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. /*^ ^ ./common.h:./common.h107::1451::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment]/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^/* ^./common.h :110./common.h::1148:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning/* other refrences have been added for UHF.: '/*' within block comment [-Wcomment]^ ./common.h:113/* -Daniel: 1^: warning./common.h: :'/*' within block comment [-Wcomment]151 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :114/*: 1^: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from ecalc.cc:94: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:In file included from findit.cc:34: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] 81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from formg2.cc:28: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formgc.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formgc.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ formgc.cc:13:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ formgc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgc.cc:17:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgc.cc:18:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgc.cc:19:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formgc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formgc.cc:21:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formgc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formgc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from formgc.cc:31: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:cscf.cc37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^: 270./common.h::1351:: 1warning:: using the result of an assignment as a condition without parentheses [-Wparentheses]warning : if (nn=s->num_so) {'/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ~~^~~~~~~~~~ ^cscf.cc ./common.h:52:1: warning: '/*' within block comment [-Wcomment] :/* libciomr.h -> libciomr/libciomr.h270:13: ^note : ./common.hplace parentheses around the assignment to silence this warning :53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ if (nn=s->num_so) { ^ ( ) cscf.cc:270:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cscf.cc:288:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cscf.cc:288:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cscf.cc:288:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cscf.cc:400:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nso=s->num_so) ~~~^~~~~~~~~~ cscf.cc:400:14: note: place parentheses around the assignment to silence this warning if (nso=s->num_so) ^ ( ) cscf.cc:400:14: note: use '==' to turn this assignment into an equality comparison if (nso=s->num_so) ^ == cleanup.cc:353:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:353:15: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:353:15: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.cc:395:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:395:15: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:395:15: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.ccdmat_2.cc:533:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:533:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) cleanup.cc:533:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == cleanup.cc:546:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ cleanup.cc:546:dmat.cc7:38:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (n=s->num_so) { ~^~~~~~~~~~ dmat_2.cc:38:12: note: place parentheses around the assignment to silence this warning if (n=s->num_so) { ^ ( ) dmat_2.cc:38:12: note: use '==' to turn this assignment into an equality comparison if (n=s->num_so) { ^ == : note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) cleanup.cc:546:7: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == cleanup.cc:568:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:568:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) cleanup.cc:568:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == cleanup.cc::89:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ dmat.cc:89:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) dmat.cc:89:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == 592:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (occj == 2.0 && occk == 2.0 || ~~~~~~~~~~~~^~~~~~~~~~~~~~ ~~ cleanup.cc:592:19: note: place parentheses around the '&&' expression to silence this warning if (occj == 2.0 && occk == 2.0 || ^ ( ) cleanup.cc:593:19: warning: '&&' within '||' [-Wlogical-op-parentheses] occj == 2.0 && occk == 1.0 || ~~~~~~~~~~~~^~~~~~~~~~~~~~ cleanup.cc:593:19: note: place parentheses around the '&&' expression to silence this warning occj == 2.0 && occk == 1.0 || ^ ( ) cleanup.cc:594:19: warning: '&&' within '||' [-Wlogical-op-parentheses] occj == 1.0 && occk == 2.0) ~~~~~~~~~~~~^~~~~~~~~~~~~~ cleanup.cc:594:19: note: place parentheses around the '&&' expression to silence this warning occj == 1.0 && occk == 2.0) ^ ( ) cleanup.cc:602:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (occj == 2.0 && occk || ~~~~~~~~~~~~^~~~~~~ ~~ cleanup.cc:602:19: note: place parentheses around the '&&' expression to silence this warning if (occj == 2.0 && occk || ^ ( ) cleanup.cc:603:19: warning: '&&' within '||' [-Wlogical-op-parentheses] occk == 2.0 && occj) ~~~~~~~~~~~~^~~~~~~ cleanup.cc:603:19: note: place parentheses around the '&&' expression to silence this warning occk == 2.0 && occj) ^ ( ) cleanup.cc:621:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:621:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) cleanup.cc:621:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == cleanup.cc:633:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ cleanup.cc:633:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) cleanup.cc:633:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == cleanup.cc:656:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:656:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:656:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.cc:739:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:739:12: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:739:12: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.ccdiis.cc:105:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[j].num_so) { ~~^~~~~~~~~~~~~~~~~~~ diis.cc:105:7: note: place parentheses around the assignment to silence this warning if(nn=scf_info[j].num_so) { ^ ( ) diis.cc:105:7: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[j].num_so) { ^ == 139diis.cc:875:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn = s->num_so){:138:10 : ~~~^~~~~~~~~~~ cleanup.ccwarning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) {:875 : ~~^~~~~~~~~~11 :diis.cc note: :place parentheses around the assignment to silence this warning138 : if(nn = s->num_so){10: note : ^place parentheses around the assignment to silence this warning ( ) if(nn=s->num_so) { cleanup.cc ^:875 : ( )11 :diis.cc note: :138use '==' to turn this assignment into an equality comparison: 10 if(nn = s->num_so){: note : ^use '==' to turn this assignment into an equality comparison == if(nn=s->num_so) { warnings generated. ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c formgo.cc -o formgo.o diis.cc:217:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis.cc:217:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis.cc:217:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == diis.cc:280:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis.cc:280:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis.cc:280:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == ecalc.cc:116:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ ecalc.cc:116:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) ecalc.cc:116:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == ecalc.cc:187:24: warning: '&&' within '||' [-Wlogical-op-parentheses] if(!iopen || iopen && fock_typ >= 2) cleanup(); ~~ ~~~~~~^~~~~~~~~~~~~~~~ ecalc.cc:187:24: note: place parentheses around the '&&' expression to silence this warning if(!iopen || iopen && fock_typ >= 2) cleanup(); ^ ( ) 143 warnings generated. formg2.cc:78:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg2.cc:78:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg2.cc:78:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c form_vec.cc -o form_vec.o formg2.cc:187:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg2.cc:187:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg2.cc:187:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formgo.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formgo.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formgo.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/17 19:40:46 evaleev ^ formgo.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ formgo.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:57 localpsi ^ formgo.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ formgo.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:18:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ formgo.cc:19:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ formgo.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:21:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ formgo.cc:22:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ formgo.cc:23:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ formgo.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ formgo.cc:25:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ formgo.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:27:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ formgo.cc:28:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ formgo.cc:29:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ formgo.cc:30:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ formgo.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ formgo.cc:32:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ formgo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgo.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgo.cc:36:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgo.cc:37:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgo.cc:38:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formgo.cc:39:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formgo.cc:40:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formgo.cc:41:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formgo.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgo.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 152 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c gprgid.cc -o gprgid.o form_vec.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8.8.1 2004/04/10 19:41:32 crawdad ^ form_vec.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ form_vec.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ form_vec.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ form_vec.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ form_vec.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ form_vec.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/04/03 02:06:01 janssen ^ form_vec.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ form_vec.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/03/25 02:51:57 janssen ^ form_vec.cc:23:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ form_vec.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/10/13 19:51:20 evaleev ^ form_vec.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ form_vec.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:31 sbrown ^ form_vec.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ form_vec.cc:30:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ form_vec.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/07/06 21:06:05 sbrown ^ form_vec.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Fixed a seg fault inf form_vec.c ^ form_vec.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/07/06 20:04:01 sbrown ^ form_vec.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ form_vec.cc:37:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ form_vec.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/07/05 21:47:30 sbrown ^ form_vec.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. ^ form_vec.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ form_vec.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ form_vec.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ form_vec.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical155 ^ form_vec.cc:47:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ form_vec.cc:48:1: warning: '/*' within block comment [-Wcomment] 219/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ form_vec.cc:49:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ form_vec.cc:50:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ form_vec.cc:51:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ form_vec.cc:52:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ form_vec.cc:53:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ form_vec.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ form_vec.cc:56:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init_scf.cc -o init_scf.o warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c packit_c.cc -o packit_c.o 156gprgid.cc warnings generated. formgc.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ gprgid.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ gprgid.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ gprgid.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ gprgid.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ gprgid.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ gprgid.cc:15:g++ -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c packit_o.cc -o packit_o.o 1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ gprgid.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ gprgid.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ gprgid.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ gprgid.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ gprgid.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ :64:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formgc.cc:64:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formgc.cc:64:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formgc.cc:105:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formgc.cc:105:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formgc.cc:105:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == 12 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rdone.cc -o rdone.o 196In file included from warnings generated. formgo.cc:51: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDCg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rdtwo.cc -o rdtwo.o ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ init_scf.cc./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ :12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11.4.1 2004/04/06 21:29:05 crawdad ^ init_scf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ init_scf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ init_scf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ init_scf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ init_scf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2003/08/17 22:57:37 crawdad ^ init_scf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ init_scf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ init_scf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ init_scf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2003/04/10 20:36:01 crawdad ^ init_scf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Modifications to cscf to account for *very* large cases. Mainly converted ^ init_scf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* terms to unsigned ints and more carefully computed pk-block sizes to avoid ^ init_scf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* overflows. ^ init_scf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/11/24 22:52:17 crawdad ^ init_scf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ init_scf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8.2.1 2002/07/29 23:08:30 evaleev ^ init_scf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* A major set of changes designed to convert all psi modules to use libchkpt. ^ init_scf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/05/15 02:29:14 sherrill ^ init_scf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Read from checkpoint ^ init_scf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/04/03 02:06:01 janssen ^ init_scf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ init_scf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2002/03/24 18:31:19 crawdad ^ init_scf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* NOW it works. ^ init_scf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/03/24 18:30:08 crawdad ^ init_scf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Beginning mods for libpsio-based file30. Current version works. ^ init_scf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/24 17:28:14 crawdad ^ init_scf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Minor modifications in preparation for conversion to libpsio-based file30. ^ init_scf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:21 evaleev ^ init_scf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ init_scf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev ^ init_scf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ init_scf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ init_scf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ init_scf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/11 16:00:38 localpsi ^ init_scf.cc:65:1: warning: '/*' within block comment [-Wcomment] /* Fixed minor bug in occupations. STB (11/11/99) ^ init_scf.cc:66:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:29 localpsi ^ init_scf.cc:68:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ init_scf.cc:69:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ init_scf.cc:70:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ init_scf.cc:71:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ init_scf.cc:72:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ init_scf.cc:74:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ init_scf.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:15 evaleev ^ init_scf.cc:77:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ init_scf.cc:78:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ init_scf.cc:79:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ init_scf.cc:80:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ init_scf.cc:81:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ init_scf.cc:82:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ init_scf.cc:83:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ init_scf.cc:84:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 19:24:53 evaleev ^ init_scf.cc:86:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ init_scf.cc:87:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ init_scf.cc:89:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ init_scf.cc:90:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ packit_c.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/12/06 15:50:32 crawdad ^ packit_c.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ packit_c.cc:14:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ packit_c.cc:15:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ packit_c.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2001/06/29 20:39:29 evaleev ^ packit_c.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ packit_c.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ packit_c.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ packit_c.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:30 localpsi ^ packit_c.cc:24:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ packit_c.cc:25:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ packit_c.cc:26:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ packit_c.cc:27:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ packit_c.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 23:55:58 localpsi ^ packit_c.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ packit_c.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:32:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ packit_c.cc:33:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ packit_c.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:35:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ packit_c.cc:36:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ packit_c.cc:37:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ packit_c.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ packit_c.cc:39:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ packit_c.cc:40:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:41:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ packit_c.cc:42:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ packit_c.cc:43:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_c.cc:44:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ packit_c.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ packit_c.cc:46:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ packit_c.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_c.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ packit_c.cc:50:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ packit_c.cc:51:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ packit_c.cc:52:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ packit_c.cc:53:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_c.cc:54:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ packit_c.cc:55:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ packit_c.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:52 crawdad ^ packit_c.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ packit_c.cc:59:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ packit_c.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ 188 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rotate_vector.cc -o rotate_vector.o In file included from form_vec.cc:61: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:packit_o.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ^ packit_o.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ packit_o.cc:11:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ packit_o.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ packit_o.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/29 20:39:29 evaleev ^ packit_o.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ packit_o.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev ^ packit_o.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ packit_o.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ packit_o.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ packit_o.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 23:55:59 localpsi ^ packit_o.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ packit_o.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ packit_o.cc:27:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ packit_o.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ packit_o.cc:30:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ packit_o.cc:31:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ packit_o.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ packit_o.cc:33:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ packit_o.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:35:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ packit_o.cc:36:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ packit_o.cc:37:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_o.cc:38:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ packit_o.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ packit_o.cc:40:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ packit_o.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_o.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ packit_o.cc:44:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ packit_o.cc:45:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ packit_o.cc:46:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ packit_o.cc:47:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_o.cc:48:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ packit_o.cc:49:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ packit_o.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:53 crawdad ^ packit_o.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ packit_o.cc:53:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ packit_o.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ 89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 159 warnings generated. rdone.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2002/12/06 15:50:32 crawdad ^ rdone.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ rdone.cc:11:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ rdone.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen ^ rdone.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ rdone.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/06 22:44:41 sherrill ^ rdone.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Add new keyword orthog_only = true to just orthogonalize orbitals and do ^ rdone.cc:19:1: warning: '/*' within block comment [-Wcomment] /* nothing else. ^ rdone.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/21 21:00:37 crawdad ^ rdone.cc:22:1: warning: '/*' within block comment [-Wcomment] /* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only ^ rdone.cc:23:1: warning: '/*' within block comment [-Wcomment] /* read and write one-electron quantities and to more explicitly use the libpsio ^ rdone.cc:24:1: warning: '/*' within block comment [-Wcomment] /* structure to allow multiple quantities in a single one-electron IWL file. ^ rdone.cc:25:1: warning: '/*' within block comment [-Wcomment] /* The frozen-core energy is no longer dealt with in these functions, but is ^ rdone.cc:26:1: warning: '/*' within block comment [-Wcomment] /* now handled in libfile30. The argument lists for these functions have ^ rdone.cc:27:1: warning: '/*' within block comment [-Wcomment] /* therefore changed quite a lot, and I've tried to correct all the PSI3 ^ rdone.cc:28:1: warning: '/*' within block comment [-Wcomment] /* codes that are affected. ^ rdone.cc:29:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:21 evaleev ^ rdone.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ rdone.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ rdone.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdone.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 18:10:14 evaleev ^ rdone.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ rdone.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:16 evaleev ^ rdone.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdone.cc:42:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdone.cc:43:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdone.cc:44:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdone.cc:45:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdone.cc:46:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdone.cc:47:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdone.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdone.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdone.cc:51:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c scf_input.cc -o scf_input.o rdtwo.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4.4.1 2003/12/31 01:59:54 crawdad ^ rdtwo.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Removed use_iwl option, which was deprecated anyway. cscf now depends only ^ rdtwo.cc:13:1: warning: '/*' within block comment [-Wcomment] /* on libpsio for its I/O functions. ^ rdtwo.cc:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdtwo.cc:15:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ^ rdtwo.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ rdtwo.cc:18:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ rdtwo.cc:19:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdtwo.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/04/03 02:06:01 janssen ^ rdtwo.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ rdtwo.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2002/03/25 02:17:36 janssen ^ rdtwo.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ rdtwo.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ rdtwo.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdtwo.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/02 23:55:59 localpsi ^ rdtwo.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ rdtwo.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ rdtwo.cc:34:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ rdtwo.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:36:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ rdtwo.cc:37:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ rdtwo.cc:38:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ rdtwo.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ rdtwo.cc:40:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ rdtwo.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:42:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ rdtwo.cc:43:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ rdtwo.cc:44:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ rdtwo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ rdtwo.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ rdtwo.cc:47:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ rdtwo.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:16 evaleev ^ rdtwo.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdtwo.cc:51:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdtwo.cc:52:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdtwo.cc:53:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdtwo.cc:54:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdtwo.cc:55:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdtwo.cc:56:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdtwo.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/07/24 18:13:54 crawdad ^ rdtwo.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ rdtwo.cc:60:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ rdtwo.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:69:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdtwo.cc:70:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdtwo.cc:71:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ rotate_vector.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:17 evaleev ^ rotate_vector.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rotate_vector.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rotate_vector.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rotate_vector.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rotate_vector.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rotate_vector.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rotate_vector.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rotate_vector.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ rotate_vector.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rotate_vector.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rotate_vector.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from init_scf.cc:95: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:In file included from 1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment]packit_c.cc :/* -TDC68: ./common.h^: 10./common.h::143:: 1warning:: '/*' within block comment [-Wcomment]warning : /* Revision 1.16 2004/05/03 04:32:40 crawdad'/*' within block comment [-Wcomment] /* ^^ ./common.h ./common.h:44::111::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h ^: 45./common.h:1::12 :warning1: :'/*' within block comment [-Wcomment] warning/* Minor fixes related to libchkpt conversion.: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:46:1: ^warning : ./common.h'/*' within block comment [-Wcomment] :/* -TDC13:1 :^ ./common.hwarning: '/*' within block comment [-Wcomment]: 47/* correctly beccause of changes in mid-March 2004 to optking.:1: warning: '/*' within block comment [-Wcomment] ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from packit_o.cc:62: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from rdone.cc:56: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] In file included from rdtwo.cc:76: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from rotate_vector.cc:25: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1:In file included from formgo.ccscf_input.cc warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] :7: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^:105:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formgo.cc:105:13: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formgo.cc:105:13: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formgo.cc:217:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formgo.cc:217:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formgo.cc:217:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:87:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ form_vec.cc:87:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) form_vec.cc:87:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == 185 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c scf_iter.cc -o scf_iter.o packit_c.ccinit_scf.cc:109:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_c.cc:109:15: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) packit_c.cc:109:15: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == packit_c.cc:254:14: warning: format specifies type 'unsigned int' but the argument has type 'unsigned long' [-Wformat] pass,maxbuf*opconst*sizeof(double)); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ init_scf.cc:259:5: warning: format specifies type 'unsigned int' but the argument has type 'unsigned long' [-Wformat] maxbuf*opconst*sizeof(double)); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ :176:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_c.cc:176:15: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) packit_c.cc:176:15: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == packit_o.cc:130:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_o.cc:130:15: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) packit_o.cc:130:15: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == packit_o.ccscf_iter.cc:283:18: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_o.cc:283:18: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) packit_o.cc:283:18: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == 178:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2004/05/03 04:32:40 crawdad ^ scf_iter.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ scf_iter.cc:11:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ scf_iter.cc:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ scf_iter.cc:13:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ scf_iter.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.8.2 2004/04/21 15:45:07 evaleev ^ scf_iter.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c scf_iter_2.cc -o scf_iter_2.o ^ scf_iter.cc:17:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ scf_iter.cc:18:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ scf_iter.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.8.1 2004/04/06 21:29:05 crawdad ^ scf_iter.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ scf_iter.cc:22:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ scf_iter.cc:23:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ scf_iter.cc:24:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ scf_iter.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/04/03 02:06:01 janssen ^ scf_iter.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ scf_iter.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/07/10 18:03:34 sbrown ^ scf_iter.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ scf_iter.cc:31:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ scf_iter.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/07/06 20:04:02 sbrown ^ scf_iter.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ scf_iter.cc:35:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ scf_iter.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/05 21:47:31 sbrown ^ scf_iter.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. ^ scf_iter.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/06/27 21:12:33 evaleev ^ scf_iter.cc:41:1: warning: '/*' within block comment [-Wcomment] /* . ^ scf_iter.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/27 21:08:11 evaleev ^ scf_iter.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Fixed a minor string manipulation problem in scf_input.c ^ scf_iter.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/26 19:04:12 sbrown ^ scf_iter.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ scf_iter.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ scf_iter.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ scf_iter.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ scf_iter.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ scf_iter.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/04 19:24:31 localpsi ^ scf_iter.cc:56:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ scf_iter.cc:57:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ scf_iter.cc:58:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ scf_iter.cc:59:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ scf_iter.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/02 23:56:00 localpsi ^ scf_iter.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ scf_iter.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:64:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ scf_iter.cc:65:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ scf_iter.cc:66:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:67:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ scf_iter.cc:68:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ scf_iter.cc:69:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ scf_iter.cc:70:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ scf_iter.cc:71:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ scf_iter.cc:72:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:73:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ scf_iter.cc:74:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ scf_iter.cc:75:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ scf_iter.cc:76:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ scf_iter.cc:77:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ scf_iter.cc:78:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ scf_iter.cc:79:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:80:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/22 19:47:19 evaleev ^ scf_iter.cc:81:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ scf_iter.cc:82:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:83:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/11 17:03:18 evaleev ^ scf_iter.cc:84:1: warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ scf_iter.cc:85:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:17 evaleev ^ scf_iter.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ scf_iter.cc:88:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ scf_iter.cc:89:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ scf_iter.cc:90:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ scf_iter.cc:91:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ scf_iter.cc:92:1: warning: '/*' within block comment [-Wcomment] /* The program prints out a warning if near-linear dependencies are found. TRANSQT ^ scf_iter.cc:93:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes have to be fixed to work with such basis sets. ^ scf_iter.cc:94:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:95:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ scf_iter.cc:96:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ scf_iter.cc:97:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ rdtwo.cc187:162:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ rdtwo.cc:162:18: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) rdtwo.cc:162:46: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ rdtwo.cc:162:46: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) rdtwo.cc:220:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ rdtwo.cc:220:18: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { warning ^ ( ) rdtwo.cc:220:46: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ rdtwo.cc:220:46: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) s generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c schmit.cc -o schmit.o 220190rotate_vector.cc warnings generated. warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sdot.cc -o sdot.o :68:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ rotate_vector.cc:68:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) rotate_vector.cc:68:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == rotate_vector.cc:82:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ rotate_vector.cc:82:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) rotate_vector.cc:82:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c shalf.cc -o shalf.o == scf_input.cc:256:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ scf_input.cc:256:11: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) scf_input.cc:256:11: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == scf_input.cc:265:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ scf_input.cc:265:11: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) scf_input.cc:265:11: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == scf_input.ccscf_iter_2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2002/03/25 02:17:36 janssen ^ scf_iter_2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ scf_iter_2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter_2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ scf_iter_2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ scf_iter_2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter_2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:17 evaleev ^ scf_iter_2.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical :275:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ scf_input.cc:275:11: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) scf_input.cc:275:11: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == ^ scf_iter_2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ scf_iter_2.cc:23:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ scf_input.cc:305:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_input.cc:305:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_input.cc:305:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:24:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no scf_input.cc^ scf_iter_2.cc:25:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ scf_iter_2.cc:26:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ scf_iter_2.cc:27:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ scf_iter_2.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter_2.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ scf_iter_2.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ scf_iter_2.cc:31:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ :332:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ scf_input.cc:332:14: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) scf_input.cc:332:14: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == scf_input.cc:342:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ scf_input.cc:342:14: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) scf_input.cc:342:14: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == scf_input.cc:370:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_input.cc:370:12: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_input.cc:370:12: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == schmit.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ schmit.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ schmit.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ schmit.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ schmit.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:18 evaleev ^ schmit.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ schmit.cc:19:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ schmit.cc:20:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ schmit.cc:21:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ schmit.cc:22:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ schmit.cc:23:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ schmit.cc:24:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ schmit.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ schmit.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ schmit.cc:28:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ schmit.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ 182 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c check_rot.cc -o check_rot.o 197 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c phases.cc -o phases.o In file included from scf_iter.cc:102: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:18 evaleev ^ sdot.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ sdot.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ sdot.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ sdot.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ sdot.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ sdot.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ sdot.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ sdot.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ sdot.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ sdot.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ shalf.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2004/05/03 04:32:40 crawdad ^ shalf.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ shalf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ shalf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ shalf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.4 2004/04/21 15:45:07 evaleev ^ shalf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ shalf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ shalf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ shalf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.3 2004/04/10 19:41:32 crawdad ^ shalf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ shalf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ shalf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ shalf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ shalf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.2 2004/04/09 00:16:29 evaleev ^ shalf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Added messages explaining why DGETRF and DGETRI most likely fail. ^ shalf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.1 2004/04/06 21:29:05 crawdad ^ shalf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ shalf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ shalf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ shalf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ shalf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/11/24 22:52:17 crawdad ^ shalf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ shalf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad ^ shalf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ shalf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ shalf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ shalf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ shalf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ shalf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:18 evaleev ^ shalf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ shalf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ shalf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ shalf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ shalf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ shalf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ shalf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ shalf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 18:39:03 evaleev ^ shalf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ shalf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ shalf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ shalf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from scf_iter_2.cc:36: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /*153 ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c guess.cc -o guess.o warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from schmit.cc:36: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from sdot.cc:25: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:In file included from 11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs.shalf.cc ^: 71./common.h: ./common.h:42::101:: 1warning:: '/*' within block comment [-Wcomment]warning : /* -TDC'/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad^ ./common.h:43 :^1 :./common.h warning:: 11'/*' within block comment [-Wcomment]: 1/*: warning^: '/*' within block comment [-Wcomment]./common.h /* Major mods based on merge with stable psi-3-2-1 release. Note that this:44:1: warning: '/*' within block comment [-Wcomment] ^/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ./common.h:12 :^1 :./common.h warning:: 45'/*' within block comment [-Wcomment]: 1/* version has not been fully tested and some scf-optn test cases do not run: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h ^:13 :./common.h1::46 :warning1: :'/*' within block comment [-Wcomment] warning/* correctly beccause of changes in mid-March 2004 to optking.: '/*' within block comment [-Wcomment] /* -TDC ^^ ./common.h ./common.h::14:471::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* -TDC /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from check_rot.cc:20: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from phases.cc:9: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 333 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sortev.cc -o sortev.o scf_iter.cc:138:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:138:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:138:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:150:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:150:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:150:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:174:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:174:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:174:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:195:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:195:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:195:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:218:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:218:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:218:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:221:51: warning: format specifies type 'int' but the argument has type 'char *' [-Wformat] fprintf(outfile,"\n J+X+C gmat for irrep %d",s->irrep_label); ~~ ^~~~~~~~~~~~~~ %s scf_iter.cc:233:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:233:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:233:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:358:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:358:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:358:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:446:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:446:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:446:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:479:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) ~~^~~~~~~~~~ scf_iter.cc:479:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) ^ ( ) scf_iter.cc:479:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) ^ == In file included from guess.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit.ccscf_iter_2.cc::81:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:81:10: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:81:10: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == 52:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ schmit.ccscf_iter_2.cc:52::12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) schmit.cc:52:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == 113:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:113:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) scf_iter_2.cc:113:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == scf_iter_2.cc:135:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:135:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:135:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:146:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:146:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:146:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:176:46: warning: '&&' within '||' [-Wlogical-op-parentheses] if(!newci || fabs(ci1old-ci1) < ciconv && iter) goto L2; ~~ ~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~ scf_iter_2.cc:176:46: note: place parentheses around the '&&' expression to silence this warning if(!newci || fabs(ci1old-ci1) < ciconv && iter) goto L2; ^ ( ) scf_iter_2.cc:186:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:186:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:186:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:201:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:201:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:201:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:275:17: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn = s->num_so) { ~~~^~~~~~~~~~~ scf_iter_2.cc:275:17: note: place parentheses around the assignment to silence this warning if (nn = s->num_so) { ^ ( ) scf_iter_2.cc:275:17: note: use '==' to turn this assignment into an equality comparison if (nn = s->num_so) { ^ == scf_iter_2.cc:294:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:294:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:294:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:410:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:410:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:410:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:443:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) ~~^~~~~~~~~~ scf_iter_2.cc:443:14: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) ^ ( ) scf_iter_2.cc:443:14: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) ^ == shalf.cc:101:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ shalf.cc:101:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) shalf.cc:101:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == 151 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c occ_fun.cc -o occ_fun.o 146 warnings generated. In file included from g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init_uhf.cc -o init_uhf.o phases.cc:48:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:48:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:48:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:59:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:59:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:59:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:100:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:100:9: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:100:9: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:117:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:117:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:117:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:130:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:130:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:130:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:183:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:183:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:183:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == sortev.cc:14: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 196159 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cmatsplit.cc -o cmatsplit.o warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dmatuhf.cc -o dmatuhf.o 139 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c findit_uhf.cc -o findit_uhf.o guess.cc:160:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn = s->num_so) { ~~~^~~~~~~~~~~ guess.cc:160:11: note: place parentheses around the assignment to silence this warning if (nn = s->num_so) { ^ ( ) guess.cc:160:11: note: use '==' to turn this assignment into an equality comparison if (nn = s->num_so) { ^ == dmatuhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.8.1 2004/04/10 19:41:32 crawdad ^ dmatuhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ dmatuhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ dmatuhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ dmatuhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ dmatuhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ dmatuhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen ^ dmatuhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ dmatuhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/12/05 19:40:03 sbrown ^ dmatuhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ dmatuhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ dmatuhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ dmatuhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmatuhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmatuhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmatuhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmatuhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmatuhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmatuhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ dmatuhf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmatuhf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ dmatuhf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository findit_uhf.cc^ dmatuhf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/17 19:40:46 evaleev ^ dmatuhf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmatuhf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:56 sbrown ^ dmatuhf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ dmatuhf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ dmatuhf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ dmatuhf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ dmatuhf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ dmatuhf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ dmatuhf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ dmatuhf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ dmatuhf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ dmatuhf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ dmatuhf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ dmatuhf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ dmatuhf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ dmatuhf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ dmatuhf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev :11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ findit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:57 localpsi ^ findit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ findit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ findit_uhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ findit_uhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ findit_uhf.cc:^ dmatuhf.cc:65:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmatuhf.cc:66:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ dmatuhf.cc:67:1: warning: '/*' within block comment [-Wcomment] /* ^ 21:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ findit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ findit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ findit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ findit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ findit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ findit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ findit_uhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ findit_uhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ findit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ findit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ findit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ findit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ findit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from occ_fun.cc:18: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown 238^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c uhf_iter.cc -o uhf_iter.o In file included from init_uhf.cc:15: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 145 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c schmit_uhf.cc -o schmit_uhf.o In file included from cmatsplit.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^In file included from ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 168 warnings generated. sortev.cc:44:16: warning: '&&' within '||' [-Wlogical-op-parentheses] if(iter != 0 && iopen !=1 || converged) ~~~~~~~~~~^~~~~~~~~~~~ ~~ sortev.cc:44:16: note: place parentheses around the '&&' expression to silence this warning if(iter != 0 && iopen !=1 || converged) ^ ( ) In file included from findit_uhf.cc:54: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: dmatuhf.cc:75: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c diis2_uhf.cc -o diis2_uhf.o '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.3 2004/04/10 19:41:32 crawdad ^ uhf_iter.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ uhf_iter.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ uhf_iter.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ uhf_iter.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ uhf_iter.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.2 2004/04/09 00:17:37 evaleev ^ uhf_iter.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Corrected dimensions of the matrix. ^ uhf_iter.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.1 2004/04/07 03:23:32 crawdad ^ uhf_iter.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Working to fix UHF-based DIIS. ^ uhf_iter.cc:24:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/12/06 15:50:32 crawdad ^ uhf_iter.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ uhf_iter.cc:28:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ uhf_iter.cc:29:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/12/05 19:40:04 sbrown ^ uhf_iter.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ uhf_iter.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:22 evaleev ^ uhf_iter.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ uhf_iter.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ uhf_iter.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ uhf_iter.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:34 evaleev ^ uhf_iter.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ uhf_iter.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/17 19:40:47 evaleev ^ uhf_iter.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ uhf_iter.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/04 19:24:31 localpsi ^ uhf_iter.cc:47:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ uhf_iter.cc:48:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ uhf_iter.cc:49:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ uhf_iter.cc:50:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ uhf_iter.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^ uhf_iter.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ uhf_iter.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:55:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ uhf_iter.cc:56:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ uhf_iter.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:58:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ uhf_iter.cc:59:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ uhf_iter.cc:60:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ uhf_iter.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ uhf_iter.cc:62:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ uhf_iter.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:64:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ uhf_iter.cc:65:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ uhf_iter.cc:66:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ uhf_iter.cc:67:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ uhf_iter.cc:68:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ uhf_iter.cc:69:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ uhf_iter.cc:70:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:71:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ uhf_iter.cc:72:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ uhf_iter.cc:73:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ uhf_iter.cc:74:1: warning: '/*' within block comment [-Wcomment] /* ^ 140schmit_uhf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ schmit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ schmit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:34 evaleev ^ schmit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ schmit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^ schmit_uhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ schmit_uhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ schmit_uhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ schmit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ schmit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ schmit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ schmit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ schmit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ schmit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ schmit_uhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ schmit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ schmit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ schmit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ schmit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ schmit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ schmit_uhf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ schmit_uhf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ schmit_uhf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c formg_direct.cc -o formg_direct.o 140 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c orb_mix.cc -o orb_mix.o In file included from uhf_iter.cc:97: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from schmit_uhf.cc:46: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from diis2_uhf.cc:22: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. In file included from dmatuhf.cc:94:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (n=scf_info[l].num_so) { ~^~~~~~~~~~~~~~~~~~~ dmatuhf.cc:94:12: note: place parentheses around the assignment to silence this warning if (n=scf_info[l].num_so) { ^ ( ) dmatuhf.cc:94:12: note: use '==' to turn this assignment into an equality comparison if (n=scf_info[l].num_so) { ^ == dmatuhf.cc:formg_direct.cc:9: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning136:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[l].num_so) { ~~^~~~~~~~~~~~~~~~~~~ dmatuhf.cc:136:10: note: place parentheses around the assignment to silence this warning if(nn=scf_info[l].num_so) { ^ ( ) dmatuhf.cc:136:10: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[l].num_so) { ^ == : '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. In file included from orb_mix.cc:28: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 165 warnings generated. schmit_uhf.cc:65:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ schmit_uhf.cc:65:11: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) schmit_uhf.cc:65:11: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == uhf_iter.cc:129:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=scf_info[m].num_so) { ~~^~~~~~~~~~~~~~~~~~~ uhf_iter.cc:129:10: note: place parentheses around the assignment to silence this warning if (nn=scf_info[m].num_so) { ^ ( ) uhf_iter.cc:129:10: note: use '==' to turn this assignment into an equality comparison if (nn=scf_info[m].num_so) { ^ == uhf_iter.cc:145:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ uhf_iter.cc:145:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) uhf_iter.cc:145:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == uhf_iter.cc:174:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=scf_info[m].num_so) ~~^~~~~~~~~~~~~~~~~~~ uhf_iter.cc:174:10: note: place parentheses around the assignment to silence this warning if (nn=scf_info[m].num_so) ^ ( ) uhf_iter.cc:174:10: note: use '==' to turn this assignment into an equality comparison if (nn=scf_info[m].num_so) ^ == uhf_iter.cc:192:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ uhf_iter.cc:192:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) uhf_iter.cc:192:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == uhf_iter.cc:261:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ uhf_iter.cc:261:10: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) uhf_iter.cc:261:10: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == diis2_uhf.cc:65:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[j].num_so) { ~~^~~~~~~~~~~~~~~~~~~ diis2_uhf.cc:65:9: note: place parentheses around the assignment to silence this warning if(nn=scf_info[j].num_so) { ^ ( ) diis2_uhf.cc:65:9: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[j].num_so) { ^ == diis2_uhf.cc:106:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:106:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:106:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == diis2_uhf.cc:173:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:173:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:173:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == diis2_uhf.cc:264:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:264:9: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:264:9: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == 139 warnings generated. 197 warnings generated. 207 warnings generated. 169 warnings generated. formg_direct.cc:51:21: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:51:21: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:51:21: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:63:21: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:63:21: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:63:21: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:112:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:112:13: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:112:13: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:124:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:124:13: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:124:13: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:137:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:137:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:137:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:149:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:149:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:149:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:163:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:163:13: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:163:13: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:176:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:176:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:176:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:190:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:190:8: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:190:8: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == 139 warnings generated. 143 warnings generated. 148 warnings generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../bin/cscf` g++ -o ../../../bin/cscf cscf.o cleanup.o dft_inputs.o diis.o dmat.o dmat_2.o ecalc.o errchk.o findit.o formg2.o formgc.o formgo.o form_vec.o gprgid.o init_scf.o packit_c.o packit_o.o rdone.o rdtwo.o rotate_vector.o scf_input.o scf_iter.o scf_iter_2.o schmit.o sdot.o shalf.o check_rot.o phases.o guess.o sortev.o occ_fun.o init_uhf.o cmatsplit.o dmatuhf.o findit_uhf.o uhf_iter.o schmit_uhf.o diis2_uhf.o formg_direct.o orb_mix.o ../../../lib/libPSI_qt.a ../../../lib/libPSI_chkpt.a ../../../lib/libPSI_iwl.a ../../../lib/libPSI_psio.a ../../../lib/libPSI_ciomr.a ../../../lib/libPSI_ipv1.a -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/4.9 -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../.. -lgfortran -lm -lgcc_s -lquadmath -lblas -L/usr/lib/gcc/x86_64-linux-gnu/4.9 -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../.. -lgfortran -lm -lgcc_s -lquadmath make[5]: Leaving directory '/«PKGBUILDDIR»/src/bin/cscf' Makefile:35: gprgid.d: No such file or directory Makefile:35: transqt.d: No such file or directory Makefile:35: semicanonical.d: No such file or directory Makefile:35: transform_one.d: No such file or directory Makefile:35: transform_two.d: No such file or directory Makefile:35: transform_two_mp2.d: No such file or directory Makefile:35: transform_two_mp2r12a_gr.d: No such file or directory Makefile:35: transform_two_mp2r12a_t.d: No such file or directory Makefile:35: transform_two_uhf.d: No such file or directory Makefile:35: transform_two_backtr_uhf.d: No such file or directory Makefile:35: yoshimine.d: No such file or directory Makefile:35: frozen_core.d: No such file or directory Makefile:35: backsort.d: No such file or directory Makefile:35: cleanup.d: No such file or directory ... Making in transqt ... make[5]: Entering directory '/«PKGBUILDDIR»/src/bin/transqt' g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cleanup.cc | sed 's/^cleanup.o/cleanup.o cleanup.d/g' > cleanup.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib backsort.cc | sed 's/^backsort.o/backsort.o backsort.d/g' > backsort.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib frozen_core.cc | sed 's/^frozen_core.o/frozen_core.o frozen_core.d/g' > frozen_core.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib yoshimine.cc | sed 's/^yoshimine.o/yoshimine.o yoshimine.d/g' > yoshimine.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_backtr_uhf.cc | sed 's/^transform_two_backtr_uhf.o/transform_two_backtr_uhf.o transform_two_backtr_uhf.d/g' > transform_two_backtr_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_uhf.cc | sed 's/^transform_two_uhf.o/transform_two_uhf.o transform_two_uhf.d/g' > transform_two_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_mp2r12a_t.cc | sed 's/^transform_two_mp2r12a_t.o/transform_two_mp2r12a_t.o transform_two_mp2r12a_t.d/g' > transform_two_mp2r12a_t.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_mp2r12a_gr.cc | sed 's/^transform_two_mp2r12a_gr.o/transform_two_mp2r12a_gr.o transform_two_mp2r12a_gr.d/g' > transform_two_mp2r12a_gr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_mp2.cc | sed 's/^transform_two_mp2.o/transform_two_mp2.o transform_two_mp2.d/g' > transform_two_mp2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two.cc | sed 's/^transform_two.o/transform_two.o transform_two.d/g' > transform_two.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_one.cc | sed 's/^transform_one.o/transform_one.o transform_one.d/g' > transform_one.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib semicanonical.cc | sed 's/^semicanonical.o/semicanonical.o semicanonical.d/g' > semicanonical.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transqt.cc | sed 's/^transqt.o/transqt.o transqt.d/g' > transqt.d gcc -M -c -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DUSE_BLAS -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib gprgid.c | sed 's/^gprgid.o/gprgid.o gprgid.d/g' > gprgid.d gcc -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DUSE_BLAS -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c gprgid.c -o gprgid.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transqt.cc -o transqt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c semicanonical.cc -o semicanonical.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transform_one.cc -o transform_one.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transform_two.cc -o transform_two.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transform_two_mp2.cc -o transform_two_mp2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transform_two_mp2r12a_gr.cc -o transform_two_mp2r12a_gr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transform_two_mp2r12a_t.cc -o transform_two_mp2r12a_t.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transform_two_uhf.cc -o transform_two_uhf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transform_two_backtr_uhf.cc -o transform_two_backtr_uhf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c yoshimine.cc -o yoshimine.o semicanonical.cc:149:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', aoccpi[h], &(Foo[h][0][0]), aoccpi[h], evals, work, aoccpi[h]*3)) { ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:149:15: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', aoccpi[h], &(Foo[h][0][0]), aoccpi[h], evals, work, aoccpi[h]*3)) { ^ ( ) semicanonical.cc:149:15: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', aoccpi[h], &(Foo[h][0][0]), aoccpi[h], evals, work, aoccpi[h]*3)) { ^ == semicanonical.cc:168:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', asoccpi[h], &(Fss[h][0][0]), asoccpi[h], evals, work, asoccpi[h]*3)) { ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:168:15: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', asoccpi[h], &(Fss[h][0][0]), asoccpi[h], evals, work, asoccpi[h]*3)) { ^ ( ) semicanonical.cc:168:15: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', asoccpi[h], &(Fss[h][0][0]), asoccpi[h], evals, work, asoccpi[h]*3)) { ^ == semicanonical.cc:186:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', avirtpi[h], &(Fvv[h][0][0]), avirtpi[h], ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:186:15: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', avirtpi[h], &(Fvv[h][0][0]), avirtpi[h], ^ semicanonical.cc:186:15: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', avirtpi[h], &(Fvv[h][0][0]), avirtpi[h], ^ == semicanonical.cc:251:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', boccpi[h], &(Foo[h][0][0]), ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:251:12: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', boccpi[h], &(Foo[h][0][0]), ^ semicanonical.cc:251:12: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', boccpi[h], &(Foo[h][0][0]), ^ == semicanonical.cc:269:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', bvirtpi[h], &(Fvv[h][0][0]), bvirtpi[h], ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:269:12: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', bvirtpi[h], &(Fvv[h][0][0]), bvirtpi[h], ^ semicanonical.cc:269:12: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', bvirtpi[h], &(Fvv[h][0][0]), bvirtpi[h], ^ == yoshimine.cc:179:46: warning: format specifies type 'int' but the argument has type 'unsigned long' [-Wformat] fprintf(outfile, "\tbin size = %10d\n", YBuff->bucketsize) ; ~~~~ ^~~~~~~~~~~~~~~~~ %10lu g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c frozen_core.cc -o frozen_core.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c backsort.cc -o backsort.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cleanup.cc -o cleanup.o 5 warnings generated. 1 warning generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../bin/transqt` g++ -o ../../../bin/transqt gprgid.o transqt.o semicanonical.o transform_one.o transform_two.o transform_two_mp2.o transform_two_mp2r12a_gr.o transform_two_mp2r12a_t.o transform_two_uhf.o transform_two_backtr_uhf.o yoshimine.o frozen_core.o backsort.o cleanup.o ../../../lib/libPSI_iwl.a ../../../lib/libPSI_qt.a ../../../lib/libPSI_chkpt.a ../../../lib/libPSI_psio.a ../../../lib/libPSI_ciomr.a ../../../lib/libPSI_ipv1.a -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/4.9 -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../.. -lgfortran -lm -lgcc_s -lquadmath -lblas -L/usr/lib/gcc/x86_64-linux-gnu/4.9 -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/4.9/../../.. -lgfortran -lm -lgcc_s -lquadmath make[5]: Leaving directory '/«PKGBUILDDIR»/src/bin/transqt' ... Making in transqt2 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/bin/transqt2' Makefile:22: cache.d: No such file or directory Makefile:22: idx_error.d: No such file or directory Makefile:22: transqt.d: No such file or directory Makefile:22: file_build_presort.d: No such file or directory Makefile:22: idx_permute_presort.d: No such file or directory Makefile:22: transtwo_rhf.d: No such file or directory Makefile:22: get_moinfo.d: No such file or directory Makefile:22: semicanonical.d: No such file or directory Makefile:22: transtwo_uhf.d: No such file or directory Makefile:22: get_params.d: No such file or directory Makefile:22: transone.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transone.cc | sed 's/^transone.o/transone.o transone.d/g' > transone.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_params.cc | sed 's/^get_params.o/get_params.o get_params.d/g' > get_params.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transtwo_uhf.cc | sed 's/^transtwo_uhf.o/transtwo_uhf.o transtwo_uhf.d/g' > transtwo_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib semicanonical.cc | sed 's/^semicanonical.o/semicanonical.o semicanonical.d/g' > semicanonical.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib get_moinfo.cc | sed 's/^get_moinfo.o/get_moinfo.o get_moinfo.d/g' > get_moinfo.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transtwo_rhf.cc | sed 's/^transtwo_rhf.o/transtwo_rhf.o transtwo_rhf.d/g' > transtwo_rhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib idx_permute_presort.cc | sed 's/^idx_permute_presort.o/idx_permute_presort.o idx_permute_presort.d/g' > idx_permute_presort.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib file_build_presort.cc | sed 's/^file_build_presort.o/file_build_presort.o file_build_presort.d/g' > file_build_presort.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transqt.cc | sed 's/^transqt.o/transqt.o transqt.d/g' > transqt.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib idx_error.cc | sed 's/^idx_error.o/idx_error.o idx_error.d/g' > idx_error.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cache.cc | sed 's/^cache.o/cache.o cache.d/g' > cache.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cache.cc -o cache.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c idx_error.cc -o idx_error.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transqt.cc -o transqt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file_build_presort.cc -o file_build_presort.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c idx_permute_presort.cc -o idx_permute_presort.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transtwo_rhf.cc -o transtwo_rhf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_moinfo.cc -o get_moinfo.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c semicanonical.cc -o semicanonical.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transtwo_uhf.cc -o transtwo_uhf.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c get_params.cc -o get_params.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c transone.cc -o transone.o semicanonical.cc:135:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', aoccpi[h], Foo[h][0], aoccpi[h], evals, work, aoccpi[h]*3)) { ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:135:15: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', aoccpi[h], Foo[h][0], aoccpi[h], evals, work, aoccpi[h]*3)) { ^ ( ) semicanonical.cc:135:15: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', aoccpi[h], Foo[h][0], aoccpi[h], evals, work, aoccpi[h]*3)) { ^ == semicanonical.cc:151:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', avirtpi[h], Fvv[h][0], avirtpi[h], evals, work, avirtpi[h]*3)) { ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:151:15: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', avirtpi[h], Fvv[h][0], avirtpi[h], evals, work, avirtpi[h]*3)) { ^ ( ) semicanonical.cc:151:15: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', avirtpi[h], Fvv[h][0], avirtpi[h], evals, work, avirtpi[h]*3)) { ^ == semicanonical.cc:201:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', boccpi[h], Foo[h][0], boccpi[h], evals, work, boccpi[h]*3)) {transqt.cc ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:201:15: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', boccpi[h], Foo[h][0], boccpi[h], evals, work, boccpi[h]*3)) { ^ ( ) semicanonical.cc:201:15: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', boccpi[h], Foo[h][0], boccpi[h], evals, work, boccpi[h]*3)) { ^ == semicanonical.cc:217:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(stat = C_DSYEV('v','u', bvirtpi[h], Fvv[h][0], bvirtpi[h], evals, work, bvirtpi[h]*3)) { ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ semicanonical.cc:217:15: note: place parentheses around the assignment to silence this warning if(stat = C_DSYEV('v','u', bvirtpi[h], Fvv[h][0], bvirtpi[h], evals, work, bvirtpi[h]*3)) { ^ ( ) semicanonical.cc:217:15: note: use '==' to turn this assignment into an equality comparison if(stat = C_DSYEV('v','u', bvirtpi[h], Fvv[h][0], bvirtpi[h], evals, work, bvirtpi[h]*3)) { ^ == :68:1: error: C++ requires a type specifier for all declarations main(int argc, char *argv[]) ^ 1 error generated. make[5]: *** [transqt.o] Error 1 make[5]: *** Waiting for unfinished jobs.... ../MakeRules:38: recipe for target 'transqt.o' failed 4 warnings generated. make[5]: Leaving directory '/«PKGBUILDDIR»/src/bin/transqt2' make[4]: *** [default] Error 1 Makefile:19: recipe for target 'default' failed make[4]: Leaving directory '/«PKGBUILDDIR»/src/bin' make[3]: *** [all] Error 1 Makefile:10: recipe for target 'all' failed make[3]: Leaving directory '/«PKGBUILDDIR»/src' make[2]: *** [all] Error 1 Makefile:21: recipe for target 'all' failed make[2]: Leaving directory '/«PKGBUILDDIR»' dh_auto_build: make -j10 returned exit code 2 make[1]: *** [override_dh_auto_build] Error 2 debian/rules:26: recipe for target 'override_dh_auto_build' failed make[1]: Leaving directory '/«PKGBUILDDIR»' make: *** [build-arch] Error 2 debian/rules:9: recipe for target 'build-arch' failed dpkg-buildpackage: error: debian/rules build-arch gave error exit status 2 ──────────────────────────────────────────────────────────────────────────────── Build finished at 20150326-1301 Finished ──────── E: Build failure (dpkg-buildpackage died) ┌──────────────────────────────────────────────────────────────────────────────┐ │ Cleanup │ └──────────────────────────────────────────────────────────────────────────────┘ Purging /«BUILDDIR» Not cleaning session: cloned chroot in use ┌──────────────────────────────────────────────────────────────────────────────┐ │ Summary │ └──────────────────────────────────────────────────────────────────────────────┘ Build Architecture: amd64 Build-Space: 66808 Build-Time: 126 Distribution: unstable Fail-Stage: build Host Architecture: amd64 Install-Time: 36 Job: psicode_3.4.0-5 Machine Architecture: amd64 Package: psicode Package-Time: 188 Source-Version: 3.4.0-5 Space: 66808 Status: attempted Version: 3.4.0-5 ──────────────────────────────────────────────────────────────────────────────── Finished at 20150326-1301 Build needed 00:03:08, 66808k disc space DC-Status: Failed 188.754764753s DC-Time-Estimation: 188.754764753 versus expected 2678 (r/m: 13.187721319270363 ; m: 188.754764753)