DC-Build-Header: psicode 3.4.0-5 / 2014-06-17 13:02:42 +0000 DC-Task: source:psicode version:3.4.0-5 architecture:any chroot:unstable esttime:683 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/switch-to-clang --append-to-version "clang1" --maintainer "Lucas Nussbaum " --uploader "Lucas Nussbaum " psicode_3.4.0-5' sbuild (Debian sbuild) 0.63.2 (18 Aug 2012) on ip-172-31-15-222.us-west-2.compute.internal ╔══════════════════════════════════════════════════════════════════════════════╗ ║ psicode 3.4.0-5clang1 (amd64) 17 Jun 2014 13:02 ║ ╚══════════════════════════════════════════════════════════════════════════════╝ Package: psicode Version: 3.4.0-5clang1 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-EqjfpT/psicode-3.4.0' with '«PKGBUILDDIR»' I: NOTICE: Log filtering will replace 'build/psicode-EqjfpT' with '«BUILDDIR»' I: NOTICE: Log filtering will replace 'var/lib/schroot/mount/unstable-amd64-sbuild-7d856053-d992-4263-9ba5-50d4edb0e734' with '«CHROOT»' ┌──────────────────────────────────────────────────────────────────────────────┐ │ Update chroot │ └──────────────────────────────────────────────────────────────────────────────┘ Get:1 http://localhost:9999 unstable InRelease [206 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 2014-06-16-2054.31.pdiff [15.4 kB] Get:6 http://localhost:9999 unstable/main 2014-06-17-0253.05.pdiff [7983 B] Get:7 http://localhost:9999 unstable/main 2014-06-17-0856.27.pdiff [7757 B] Get:8 http://localhost:9999 unstable/main 2014-06-17-0856.27.pdiff [7757 B] Get:9 http://localhost:9999 unstable/main amd64 2014-06-16-2054.31.pdiff [20.7 kB] Get:10 http://localhost:9999 unstable/main amd64 2014-06-17-0253.05.pdiff [38.6 kB] Get:11 http://localhost:9999 unstable/main amd64 2014-06-17-0856.27.pdiff [9018 B] Get:12 http://localhost:9999 unstable/main 2014-06-16-2054.31.pdiff [699 B] Get:13 http://localhost:9999 unstable/main 2014-06-17-0856.27.pdiff [442 B] Get:14 http://localhost:9999 unstable/main amd64 2014-06-17-0856.27.pdiff [9018 B] Get:15 http://localhost:9999 unstable/main 2014-06-17-0856.27.pdiff [442 B] Fetched 330 kB in 5s (62.7 kB/s) Reading package lists... Reading package lists... Building dependency tree... Reading state information... The following packages will be upgraded: libc-bin libc-dev-bin libc6 libc6-dev linux-libc-dev multiarch-support 6 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. Need to get 9447 kB of archives. After this operation, 10.2 kB of additional disk space will be used. Get:1 http://localhost:9999/debian/ unstable/main libc6-dev amd64 2.19-2 [2000 kB] Get:2 http://localhost:9999/debian/ unstable/main libc-dev-bin amd64 2.19-2 [235 kB] Get:3 http://localhost:9999/debian/ unstable/main linux-libc-dev amd64 3.14.7-1 [937 kB] Get:4 http://localhost:9999/debian/ unstable/main libc-bin amd64 2.19-2 [1288 kB] Get:5 http://localhost:9999/debian/ unstable/main libc6 amd64 2.19-2 [4816 kB] Get:6 http://localhost:9999/debian/ unstable/main multiarch-support amd64 2.19-2 [171 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 9447 kB in 0s (30.4 MB/s) (Reading database ... 14215 files and directories currently installed.) Preparing to unpack .../libc6-dev_2.19-2_amd64.deb ... Unpacking libc6-dev:amd64 (2.19-2) over (2.19-1) ... Preparing to unpack .../libc-dev-bin_2.19-2_amd64.deb ... Unpacking libc-dev-bin (2.19-2) over (2.19-1) ... Preparing to unpack .../linux-libc-dev_3.14.7-1_amd64.deb ... Unpacking linux-libc-dev:amd64 (3.14.7-1) over (3.14.5-1) ... Preparing to unpack .../libc-bin_2.19-2_amd64.deb ... Unpacking libc-bin (2.19-2) over (2.19-1) ... Preparing to unpack .../libc6_2.19-2_amd64.deb ... Unpacking libc6:amd64 (2.19-2) over (2.19-1) ... Setting up libc6:amd64 (2.19-2) ... Setting up libc-bin (2.19-2) ... (Reading database ... 14216 files and directories currently installed.) Preparing to unpack .../multiarch-support_2.19-2_amd64.deb ... Unpacking multiarch-support (2.19-2) over (2.19-1) ... Setting up multiarch-support (2.19-2) ... Setting up libc-dev-bin (2.19-2) ... Setting up linux-libc-dev:amd64 (3.14.7-1) ... Setting up libc6-dev:amd64 (2.19-2) ... ┌──────────────────────────────────────────────────────────────────────────────┐ │ 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 3s (2062 kB/s) Download complete and in download only mode Check arch ────────── ┌──────────────────────────────────────────────────────────────────────────────┐ │ Chroot Setup Commands │ └──────────────────────────────────────────────────────────────────────────────┘ /tmp/switch-to-clang ──────────────────── + echo 'Entering customization script...' Entering customization script... + echo 'Install of clang-3.4' Install of clang-3.4 + apt-get update Hit http://localhost:9999 unstable InRelease Hit http://localhost:9999 unstable/main Sources/DiffIndex Hit http://localhost:9999 unstable/main amd64 Packages/DiffIndex Hit http://localhost:9999 unstable/main Translation-en/DiffIndex Reading package lists... + apt-get install --yes --no-install-recommends --force-yes clang-3.4 Reading package lists... Building dependency tree... Reading state information... The following extra packages will be installed: libclang-common-3.4-dev libclang1-3.4 libffi6 libllvm3.4 libobjc-4.9-dev libobjc4 Suggested packages: gnustep gnustep-devel Recommended packages: llvm-3.4-dev python The following NEW packages will be installed: clang-3.4 libclang-common-3.4-dev libclang1-3.4 libffi6 libllvm3.4 libobjc-4.9-dev libobjc4 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. Need to get 30.6 MB of archives. After this operation, 118 MB of additional disk space will be used. Get:1 http://localhost:9999/debian/ unstable/main libffi6 amd64 3.1-2 [19.8 kB] Get:2 http://localhost:9999/debian/ unstable/main libllvm3.4 amd64 1:3.4.2-2 [6721 kB] Get:3 http://localhost:9999/debian/ unstable/main libobjc4 amd64 4.9.0-6 [112 kB] Get:4 http://localhost:9999/debian/ unstable/main libobjc-4.9-dev amd64 4.9.0-6 [372 kB] Get:5 http://localhost:9999/debian/ unstable/main libclang1-3.4 amd64 1:3.4.2-2 [3619 kB] Get:6 http://localhost:9999/debian/ unstable/main libclang-common-3.4-dev amd64 1:3.4.2-2 [543 kB] Get:7 http://localhost:9999/debian/ unstable/main clang-3.4 amd64 1:3.4.2-2 [19.2 MB] debconf: delaying package configuration, since apt-utils is not installed Fetched 30.6 MB in 0s (33.6 MB/s) Selecting previously unselected package libffi6:amd64. (Reading database ... 14216 files and directories currently installed.) Preparing to unpack .../libffi6_3.1-2_amd64.deb ... Unpacking libffi6:amd64 (3.1-2) ... Selecting previously unselected package libllvm3.4:amd64. Preparing to unpack .../libllvm3.4_1%3a3.4.2-2_amd64.deb ... Unpacking libllvm3.4:amd64 (1:3.4.2-2) ... Selecting previously unselected package libobjc4:amd64. Preparing to unpack .../libobjc4_4.9.0-6_amd64.deb ... Unpacking libobjc4:amd64 (4.9.0-6) ... Selecting previously unselected package libobjc-4.9-dev:amd64. Preparing to unpack .../libobjc-4.9-dev_4.9.0-6_amd64.deb ... Unpacking libobjc-4.9-dev:amd64 (4.9.0-6) ... Selecting previously unselected package libclang1-3.4:amd64. Preparing to unpack .../libclang1-3.4_1%3a3.4.2-2_amd64.deb ... Unpacking libclang1-3.4:amd64 (1:3.4.2-2) ... Selecting previously unselected package libclang-common-3.4-dev. Preparing to unpack .../libclang-common-3.4-dev_1%3a3.4.2-2_amd64.deb ... Unpacking libclang-common-3.4-dev (1:3.4.2-2) ... Selecting previously unselected package clang-3.4. Preparing to unpack .../clang-3.4_1%3a3.4.2-2_amd64.deb ... Unpacking clang-3.4 (1:3.4.2-2) ... Setting up libffi6:amd64 (3.1-2) ... Setting up libllvm3.4:amd64 (1:3.4.2-2) ... Setting up libobjc4:amd64 (4.9.0-6) ... Setting up libobjc-4.9-dev:amd64 (4.9.0-6) ... Setting up libclang1-3.4:amd64 (1:3.4.2-2) ... Setting up libclang-common-3.4-dev (1:3.4.2-2) ... Setting up clang-3.4 (1:3.4.2-2) ... Processing triggers for libc-bin (2.19-2) ... + echo 'Replace gcc, g++ & cpp by clang' Replace gcc, g++ & cpp by clang + VERSIONS='4.6 4.7 4.8 4.9' + cd /usr/bin + for VERSION in '$VERSIONS' + rm -f g++-4.6 gcc-4.6 cpp-4.6 + ln -s clang++ g++-4.6 + ln -s clang gcc-4.6 + ln -s clang cpp-4.6 + echo 'gcc-4.6 hold' + dpkg --set-selections + echo 'g++-4.6 hold' + dpkg --set-selections + for VERSION in '$VERSIONS' + rm -f g++-4.7 gcc-4.7 cpp-4.7 + ln -s clang++ g++-4.7 + ln -s clang gcc-4.7 + ln -s clang cpp-4.7 + echo 'gcc-4.7 hold' + dpkg --set-selections + echo 'g++-4.7 hold' + dpkg --set-selections + for VERSION in '$VERSIONS' + rm -f g++-4.8 gcc-4.8 cpp-4.8 + ln -s clang++ g++-4.8 + ln -s clang gcc-4.8 + ln -s clang cpp-4.8 + echo 'gcc-4.8 hold' + dpkg --set-selections dpkg: warning: package not in database at line 1: gcc-4.8 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method + echo 'g++-4.8 hold' + dpkg --set-selections dpkg: warning: package not in database at line 1: g++-4.8 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method + for VERSION in '$VERSIONS' + rm -f g++-4.9 gcc-4.9 cpp-4.9 + ln -s clang++ g++-4.9 + ln -s clang gcc-4.9 + ln -s clang cpp-4.9 + echo 'gcc-4.9 hold' + dpkg --set-selections + echo 'g++-4.9 hold' + dpkg --set-selections + 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/switch-to-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-wsuIE7/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 debconf: delaying package configuration, since apt-utils is not installed 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 ... 14431 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, libc-bin, login, mount, ncurses-base, ncurses-bin, perl-base, sed, sysvinit, sysvinit-utils, tar, util-linux, libc6-dev | libc-dev, gcc (>= 4:4.4.3), g++ (>= 4:4.4.3), make, dpkg-dev (>= 1.13.5), 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, libc-bin, login, mount, ncurses-base, ncurses-bin, perl-base, sed, sysvinit, sysvinit-utils, tar, util-linux, libc6-dev, gcc (>= 4:4.4.3), g++ (>= 4:4.4.3), make, dpkg-dev (>= 1.13.5), 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-NRp4jH/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-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 libjpeg8 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 libpoppler44 libpotrace0 libptexenc1 libsigsegv2 libsm6 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 x11-common xdg-utils Suggested packages: autoconf2.13 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 less 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 gv postscript-viewer perl-tk xpdf-reader pdf-viewer gvfs-bin Recommended packages: curl wget lynx-cur libasprintf-dev libgettextpo-dev dbus libglib2.0-data shared-mime-info fonts-droid krb5-locales libltdl-dev xml-core libmail-sendmail-perl lmodern python ruby wish texlive-latex-base-doc texlive-latex-recommended-doc prosper 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-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 libjpeg8 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 libpoppler44 libpotrace0 libptexenc1 libsigsegv2 libsm6 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 x11-common xdg-utils 0 upgraded, 105 newly installed, 0 to remove and 0 not upgraded. Need to get 80.6 MB/80.6 MB of archives. After this operation, 275 MB of additional disk space will be used. Get:1 http://localhost:9999/debian/ unstable/main libpipeline1 amd64 1.3.0-1 [25.8 kB] Get:2 http://localhost:9999/debian/ unstable/main groff-base amd64 1.22.2-5 [1043 kB] Get:3 http://localhost:9999/debian/ unstable/main bsdmainutils amd64 9.0.5 [211 kB] Get:4 http://localhost:9999/debian/ unstable/main man-db amd64 2.6.7.1-1 [990 kB] Get:5 http://localhost:9999/debian/ unstable/main libasprintf0c2 amd64 0.18.3.2-2 [29.4 kB] Get:6 http://localhost:9999/debian/ unstable/main libnettle4 amd64 2.7.1-2+b1 [172 kB] Get:7 http://localhost:9999/debian/ unstable/main libhogweed2 amd64 2.7.1-2+b1 [125 kB] Get:8 http://localhost:9999/debian/ unstable/main libp11-kit0 amd64 0.20.2-5 [81.1 kB] Get:9 http://localhost:9999/debian/ unstable/main libtasn1-6 amd64 3.6-3 [50.2 kB] Get:10 http://localhost:9999/debian/ unstable/main libgnutls-deb0-28 amd64 3.2.15-2 [684 kB] Get:11 http://localhost:9999/debian/ unstable/main libkeyutils1 amd64 1.5.9-4 [11.6 kB] Get:12 http://localhost:9999/debian/ unstable/main libkrb5support0 amd64 1.12.1+dfsg-3 [56.9 kB] Get:13 http://localhost:9999/debian/ unstable/main libk5crypto3 amd64 1.12.1+dfsg-3 [111 kB] Get:14 http://localhost:9999/debian/ unstable/main libkrb5-3 amd64 1.12.1+dfsg-3 [297 kB] Get:15 http://localhost:9999/debian/ unstable/main libgssapi-krb5-2 amd64 1.12.1+dfsg-3 [147 kB] Get:16 http://localhost:9999/debian/ unstable/main libidn11 amd64 1.28-2 [158 kB] Get:17 http://localhost:9999/debian/ unstable/main libmagic1 amd64 1:5.19-1 [237 kB] Get:18 http://localhost:9999/debian/ unstable/main libxml2 amd64 2.9.1+dfsg1-3 [791 kB] Get:19 http://localhost:9999/debian/ unstable/main libsigsegv2 amd64 2.10-4 [28.8 kB] Get:20 http://localhost:9999/debian/ unstable/main m4 amd64 1.4.17-4 [254 kB] Get:21 http://localhost:9999/debian/ unstable/main libfl-dev amd64 2.5.39-7 [74.7 kB] Get:22 http://localhost:9999/debian/ unstable/main flex amd64 2.5.39-7 [960 kB] Get:23 http://localhost:9999/debian/ unstable/main libavahi-common-data amd64 0.6.31-4 [98.3 kB] Get:24 http://localhost:9999/debian/ unstable/main libavahi-common3 amd64 0.6.31-4 [50.6 kB] Get:25 http://localhost:9999/debian/ unstable/main libdbus-1-3 amd64 1.8.4-1 [162 kB] Get:26 http://localhost:9999/debian/ unstable/main libavahi-client3 amd64 0.6.31-4 [53.8 kB] Get:27 http://localhost:9999/debian/ unstable/main libglib2.0-0 amd64 2.40.0-3 [2405 kB] Get:28 http://localhost:9999/debian/ unstable/main libcroco3 amd64 0.6.8-2 [133 kB] Get:29 http://localhost:9999/debian/ unstable/main libcups2 amd64 1.7.3-3 [278 kB] Get:30 http://localhost:9999/debian/ unstable/main libcupsimage2 amd64 1.7.3-3 [114 kB] Get:31 http://localhost:9999/debian/ unstable/main libjpeg8 amd64 8d-2 [120 kB] Get:32 http://localhost:9999/debian/ unstable/main libpng12-0 amd64 1.2.50-1 [189 kB] Get:33 http://localhost:9999/debian/ unstable/main libjbig0 amd64 2.0-2.1 [29.3 kB] Get:34 http://localhost:9999/debian/ unstable/main libtiff5 amd64 4.0.3-8 [209 kB] Get:35 http://localhost:9999/debian/ unstable/main libcupsfilters1 amd64 1.0.54-1 [99.8 kB] Get:36 http://localhost:9999/debian/ unstable/main libexpat1 amd64 2.1.0-6 [80.6 kB] Get:37 http://localhost:9999/debian/ unstable/main libfreetype6 amd64 2.5.2-1 [454 kB] Get:38 http://localhost:9999/debian/ unstable/main fonts-dejavu-core all 2.34-1 [1047 kB] Get:39 http://localhost:9999/debian/ unstable/main fontconfig-config all 2.11.0-5 [273 kB] Get:40 http://localhost:9999/debian/ unstable/main libfontconfig1 amd64 2.11.0-5 [327 kB] Get:41 http://localhost:9999/debian/ unstable/main libgfortran3 amd64 4.9.0-6 [254 kB] Get:42 http://localhost:9999/debian/ unstable/main libgraphite2-3 amd64 1.2.4-3 [57.4 kB] Get:43 http://localhost:9999/debian/ unstable/main libharfbuzz0b amd64 0.9.28-2 [454 kB] Get:44 http://localhost:9999/debian/ unstable/main libicu52 amd64 52.1-3 [6751 kB] Get:45 http://localhost:9999/debian/ unstable/main libharfbuzz-icu0 amd64 0.9.28-2 [332 kB] Get:46 http://localhost:9999/debian/ unstable/main x11-common all 1:7.7+7 [287 kB] Get:47 http://localhost:9999/debian/ unstable/main libice6 amd64 2:1.0.8-2 [63.1 kB] Get:48 http://localhost:9999/debian/ unstable/main libijs-0.35 amd64 0.35-10 [20.0 kB] Get:49 http://localhost:9999/debian/ unstable/main libjasper1 amd64 1.900.1-debian1-2 [132 kB] Get:50 http://localhost:9999/debian/ unstable/main liblcms2-2 amd64 2.6-3 [140 kB] Get:51 http://localhost:9999/debian/ unstable/main libpaper1 amd64 1.1.24+nmu3 [21.4 kB] Get:52 http://localhost:9999/debian/ unstable/main libpixman-1-0 amd64 0.32.4-1 [496 kB] Get:53 http://localhost:9999/debian/ unstable/main libopenjpeg5 amd64 1.5.2-2 [109 kB] Get:54 http://localhost:9999/debian/ unstable/main libpoppler44 amd64 0.24.5-4 [1130 kB] Get:55 http://localhost:9999/debian/ unstable/main libsm6 amd64 2:1.2.1-2 [34.2 kB] Get:56 http://localhost:9999/debian/ unstable/main libunistring0 amd64 0.9.3-5 [434 kB] Get:57 http://localhost:9999/debian/ unstable/main libxau6 amd64 1:1.0.8-1 [20.7 kB] Get:58 http://localhost:9999/debian/ unstable/main libxdmcp6 amd64 1:1.1.1-1 [26.3 kB] Get:59 http://localhost:9999/debian/ unstable/main libxcb1 amd64 1.10-3 [42.6 kB] Get:60 http://localhost:9999/debian/ unstable/main libx11-data all 2:1.6.2-2 [126 kB] Get:61 http://localhost:9999/debian/ unstable/main libx11-6 amd64 2:1.6.2-2 [718 kB] Get:62 http://localhost:9999/debian/ unstable/main libxext6 amd64 2:1.3.2-1 [56.5 kB] Get:63 http://localhost:9999/debian/ unstable/main libxt6 amd64 1:1.1.4-1 [180 kB] Get:64 http://localhost:9999/debian/ unstable/main libxmu6 amd64 2:1.1.2-1 [58.6 kB] Get:65 http://localhost:9999/debian/ unstable/main libxpm4 amd64 1:3.5.10-1 [49.4 kB] Get:66 http://localhost:9999/debian/ unstable/main libxaw7 amd64 2:1.0.12-1 [192 kB] Get:67 http://localhost:9999/debian/ unstable/main libxi6 amd64 2:1.7.2-1 [77.0 kB] Get:68 http://localhost:9999/debian/ unstable/main libzzip-0-13 amd64 0.13.62-2 [55.2 kB] Get:69 http://localhost:9999/debian/ unstable/main poppler-data all 0.4.6-5 [1489 kB] Get:70 http://localhost:9999/debian/ unstable/main file amd64 1:5.19-1 [58.0 kB] Get:71 http://localhost:9999/debian/ unstable/main gettext-base amd64 0.18.3.2-2 [116 kB] Get:72 http://localhost:9999/debian/ unstable/main autoconf all 2.69-6 [340 kB] Get:73 http://localhost:9999/debian/ unstable/main autotools-dev all 20140510.1 [70.3 kB] Get:74 http://localhost:9999/debian/ unstable/main automake all 1:1.14.1-3 [725 kB] Get:75 http://localhost:9999/debian/ unstable/main autopoint all 0.18.3.2-2 [393 kB] Get:76 http://localhost:9999/debian/ unstable/main gettext amd64 0.18.3.2-2 [1202 kB] Get:77 http://localhost:9999/debian/ unstable/main intltool-debian all 0.35.0+20060710.1 [30.8 kB] Get:78 http://localhost:9999/debian/ unstable/main po-debconf all 1.0.16+nmu2 [224 kB] Get:79 http://localhost:9999/debian/ unstable/main debhelper all 9.20140613 [692 kB] Get:80 http://localhost:9999/debian/ unstable/main libtool amd64 2.4.2-1.7 [505 kB] Get:81 http://localhost:9999/debian/ unstable/main dh-autoreconf all 9 [15.5 kB] Get:82 http://localhost:9999/debian/ unstable/main libgfortran-4.9-dev amd64 4.9.0-6 [282 kB] Get:83 http://localhost:9999/debian/ unstable/main gfortran-4.9 amd64 4.9.0-6 [5411 kB] Get:84 http://localhost:9999/debian/ unstable/main gfortran amd64 4:4.9.0-3 [1264 B] Get:85 http://localhost:9999/debian/ unstable/main libblas3 amd64 1.2.20110419-7 [159 kB] Get:86 http://localhost:9999/debian/ unstable/main libblas-dev amd64 1.2.20110419-7 [154 kB] Get:87 http://localhost:9999/debian/ unstable/main libjbig2dec0 amd64 0.11+20120125-1 [51.8 kB] Get:88 http://localhost:9999/debian/ unstable/main libgs9-common all 9.05~dfsg-8.1 [1981 kB] Get:89 http://localhost:9999/debian/ unstable/main libgs9 amd64 9.05~dfsg-8.1 [1852 kB] Get:90 http://localhost:9999/debian/ unstable/main libint1 amd64 1.1.5-1 [1110 kB] Get:91 http://localhost:9999/debian/ unstable/main libint-dev amd64 1.1.5-1 [1512 kB] Get:92 http://localhost:9999/debian/ unstable/main libkpathsea6 amd64 2014.20140528.34243-2 [151 kB] Get:93 http://localhost:9999/debian/ unstable/main liblapack3 amd64 3.5.0-2 [1735 kB] Get:94 http://localhost:9999/debian/ unstable/main liblapack-dev amd64 3.5.0-2 [1747 kB] Get:95 http://localhost:9999/debian/ unstable/main libpaper-utils amd64 1.1.24+nmu3 [17.1 kB] Get:96 http://localhost:9999/debian/ unstable/main libpotrace0 amd64 1.11-2 [24.4 kB] Get:97 http://localhost:9999/debian/ unstable/main libptexenc1 amd64 2014.20140528.34243-2 [53.1 kB] Get:98 http://localhost:9999/debian/ unstable/main tex-common all 5.02 [625 kB] Get:99 http://localhost:9999/debian/ unstable/main texlive-binaries amd64 2014.20140528.34243-2 [6702 kB] Get:100 http://localhost:9999/debian/ unstable/main xdg-utils all 1.1.0~rc1+git20111210-7.1 [64.6 kB] Get:101 http://localhost:9999/debian/ unstable/main texlive-base all 2014.20140528-3 [17.6 MB] Get:102 http://localhost:9999/debian/ unstable/main texlive-latex-base all 2014.20140528-3 [858 kB] Get:103 http://localhost:9999/debian/ unstable/main texlive-latex-recommended all 2014.20140528-3 [7547 kB] Get:104 http://localhost:9999/debian/ unstable/main byacc amd64 20140422-1 [79.1 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 80.6 MB in 25s (3165 kB/s) Selecting previously unselected package libpipeline1:amd64. (Reading database ... 14431 files and directories currently installed.) Preparing to unpack .../libpipeline1_1.3.0-1_amd64.deb ... Unpacking libpipeline1:amd64 (1.3.0-1) ... Selecting previously unselected package groff-base. Preparing to unpack .../groff-base_1.22.2-5_amd64.deb ... Unpacking groff-base (1.22.2-5) ... Selecting previously unselected package bsdmainutils. Preparing to unpack .../bsdmainutils_9.0.5_amd64.deb ... Unpacking bsdmainutils (9.0.5) ... Selecting previously unselected package man-db. Preparing to unpack .../man-db_2.6.7.1-1_amd64.deb ... Unpacking man-db (2.6.7.1-1) ... Selecting previously unselected package libasprintf0c2:amd64. Preparing to unpack .../libasprintf0c2_0.18.3.2-2_amd64.deb ... Unpacking libasprintf0c2:amd64 (0.18.3.2-2) ... Selecting previously unselected package libnettle4:amd64. Preparing to unpack .../libnettle4_2.7.1-2+b1_amd64.deb ... Unpacking libnettle4:amd64 (2.7.1-2+b1) ... Selecting previously unselected package libhogweed2:amd64. 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Preparing to unpack .../sbuild-build-depends-psicode-dummy.deb ... Unpacking sbuild-build-depends-psicode-dummy (0.invalid.0) ... Setting up libpipeline1:amd64 (1.3.0-1) ... Setting up groff-base (1.22.2-5) ... Setting up bsdmainutils (9.0.5) ... update-alternatives: using /usr/bin/bsd-write to provide /usr/bin/write (write) in auto mode update-alternatives: using /usr/bin/bsd-from to provide /usr/bin/from (from) in auto mode Setting up man-db (2.6.7.1-1) ... Not building database; man-db/auto-update is not 'true'. Setting up libasprintf0c2:amd64 (0.18.3.2-2) ... Setting up libnettle4:amd64 (2.7.1-2+b1) ... Setting up libhogweed2:amd64 (2.7.1-2+b1) ... Setting up libp11-kit0:amd64 (0.20.2-5) ... Setting up libtasn1-6:amd64 (3.6-3) ... Setting up libgnutls-deb0-28:amd64 (3.2.15-2) ... Setting up libkeyutils1:amd64 (1.5.9-4) ... Setting up libkrb5support0:amd64 (1.12.1+dfsg-3) ... Setting up libk5crypto3:amd64 (1.12.1+dfsg-3) ... Setting up libkrb5-3:amd64 (1.12.1+dfsg-3) ... Setting up libgssapi-krb5-2:amd64 (1.12.1+dfsg-3) ... Setting up libidn11:amd64 (1.28-2) ... Setting up libmagic1:amd64 (1:5.19-1) ... Setting up libxml2:amd64 (2.9.1+dfsg1-3) ... Setting up libsigsegv2:amd64 (2.10-4) ... Setting up m4 (1.4.17-4) ... Setting up libfl-dev:amd64 (2.5.39-7) ... Setting up flex (2.5.39-7) ... Setting up libavahi-common-data:amd64 (0.6.31-4) ... Setting up libavahi-common3:amd64 (0.6.31-4) ... Setting up libdbus-1-3:amd64 (1.8.4-1) ... Setting up libavahi-client3:amd64 (0.6.31-4) ... Setting up libglib2.0-0:amd64 (2.40.0-3) ... No schema files found: doing nothing. Setting up libcroco3:amd64 (0.6.8-2) ... Setting up libcups2:amd64 (1.7.3-3) ... Setting up libjpeg8:amd64 (8d-2) ... Setting up libpng12-0:amd64 (1.2.50-1) ... Setting up libjbig0:amd64 (2.0-2.1) ... Setting up libtiff5:amd64 (4.0.3-8) ... Setting up libexpat1:amd64 (2.1.0-6) ... Setting up libfreetype6:amd64 (2.5.2-1) ... Setting up fonts-dejavu-core (2.34-1) ... Setting up fontconfig-config (2.11.0-5) ... Setting up libfontconfig1:amd64 (2.11.0-5) ... Setting up libgfortran3:amd64 (4.9.0-6) ... Setting up libgraphite2-3:amd64 (1.2.4-3) ... Setting up libharfbuzz0b:amd64 (0.9.28-2) ... Setting up libicu52:amd64 (52.1-3) ... Setting up libharfbuzz-icu0:amd64 (0.9.28-2) ... 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 (2:1.0.8-2) ... Setting up libijs-0.35:amd64 (0.35-10) ... Setting up libjasper1:amd64 (1.900.1-debian1-2) ... Setting up liblcms2-2:amd64 (2.6-3) ... Setting up libpaper1:amd64 (1.1.24+nmu3) ... Creating config file /etc/papersize with new version Setting up libpixman-1-0:amd64 (0.32.4-1) ... Setting up libopenjpeg5:amd64 (1.5.2-2) ... Setting up libpoppler44:amd64 (0.24.5-4) ... Setting up libsm6:amd64 (2:1.2.1-2) ... Setting up libunistring0:amd64 (0.9.3-5) ... Setting up libxau6:amd64 (1:1.0.8-1) ... Setting up libxdmcp6:amd64 (1:1.1.1-1) ... Setting up libxcb1:amd64 (1.10-3) ... Setting up libx11-data (2:1.6.2-2) ... Setting up libx11-6:amd64 (2:1.6.2-2) ... Setting up libxext6:amd64 (2:1.3.2-1) ... Setting up libxt6:amd64 (1:1.1.4-1) ... Setting up libxmu6:amd64 (2:1.1.2-1) ... Setting up libxpm4:amd64 (1:3.5.10-1) ... Setting up libxaw7:amd64 (2:1.0.12-1) ... Setting up libxi6:amd64 (2:1.7.2-1) ... Setting up libzzip-0-13:amd64 (0.13.62-2) ... Setting up poppler-data (0.4.6-5) ... Setting up file (1:5.19-1) ... Setting up gettext-base (0.18.3.2-2) ... Setting up autoconf (2.69-6) ... Setting up autotools-dev (20140510.1) ... Setting up automake (1:1.14.1-3) ... update-alternatives: using /usr/bin/automake-1.14 to provide /usr/bin/automake (automake) in auto mode Setting up autopoint (0.18.3.2-2) ... Setting up gettext (0.18.3.2-2) ... Setting up intltool-debian (0.35.0+20060710.1) ... Setting up po-debconf (1.0.16+nmu2) ... Setting up debhelper (9.20140613) ... Setting up libtool (2.4.2-1.7) ... Setting up dh-autoreconf (9) ... Setting up libgfortran-4.9-dev:amd64 (4.9.0-6) ... Setting up gfortran-4.9 (4.9.0-6) ... Setting up gfortran (4:4.9.0-3) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode Setting up libblas3 (1.2.20110419-7) ... 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 (1.2.20110419-7) ... 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 (9.05~dfsg-8.1) ... Setting up libint1 (1.1.5-1) ... Setting up libint-dev (1.1.5-1) ... Setting up libkpathsea6 (2014.20140528.34243-2) ... Setting up liblapack3 (3.5.0-2) ... 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 (3.5.0-2) ... 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+nmu3) ... Setting up libpotrace0 (1.11-2) ... Setting up libptexenc1 (2014.20140528.34243-2) ... Setting up tex-common (5.02) ... Setting up xdg-utils (1.1.0~rc1+git20111210-7.1) ... Setting up byacc (20140422-1) ... update-alternatives: using /usr/bin/byacc to provide /usr/bin/yacc (yacc) in auto mode Setting up libcupsimage2:amd64 (1.7.3-3) ... Setting up libcupsfilters1:amd64 (1.0.54-1) ... Setting up libgs9 (9.05~dfsg-8.1) ... Setting up texlive-binaries (2014.20140528.34243-2) ... 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 (2014.20140528-3) ... /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. Setting up texlive-latex-base (2014.20140528-3) ... 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. Setting up texlive-latex-recommended (2014.20140528-3) ... Processing triggers for tex-common (5.02) ... Running mktexlsr. This may take some time... done. Setting up sbuild-build-depends-psicode-dummy (0.invalid.0) ... Processing triggers for libc-bin (2.19-2) ... ┌──────────────────────────────────────────────────────────────────────────────┐ │ Build environment │ └──────────────────────────────────────────────────────────────────────────────┘ Kernel: Linux 2.6.32-5-xen-amd64 amd64 (x86_64) Toolchain package versions: binutils_2.24.51.20140604-3 dpkg-dev_1.17.10 g++-4.6_4.6.4-7 g++-4.9_4.9.0-6 gcc-4.6_4.6.4-7 gcc-4.7_4.7.4-1 gcc-4.9_4.9.0-6 libc6-dev_2.19-2 libstdc++-4.9-dev_4.9.0-6 libstdc++6_4.9.0-6 libstdc++6-4.6-dev_4.6.4-7 linux-libc-dev_3.14.7-1 Package versions: apt_1.0.4 autoconf_2.69-6 automake_1:1.14.1-3 autopoint_0.18.3.2-2 autotools-dev_20140510.1 base-files_7.3 base-passwd_3.5.33 bash_4.3-7 binutils_2.24.51.20140604-3 bsdmainutils_9.0.5 bsdutils_1:2.20.1-5.8 build-essential_11.6 byacc_20140422-1 bzip2_1.0.6-5 clang-3.4_1:3.4.2-2 coreutils_8.21-1.2 cpp_4:4.9.0-3 cpp-4.6_4.6.4-7 cpp-4.7_4.7.4-1 cpp-4.9_4.9.0-6 dash_0.5.7-4 debconf_1.5.53 debconf-i18n_1.5.53 debfoster_2.7-1.2 debhelper_9.20140613 debian-archive-keyring_2012.4 debianutils_4.4 dh-autoreconf_9 diffutils_1:3.3-1 dpkg_1.17.10 dpkg-dev_1.17.10 e2fslibs_1.42.10-1 e2fsprogs_1.42.10-1 fakeroot_1.20-3 file_1:5.19-1 findutils_4.4.2-8 flex_2.5.39-7 fontconfig-config_2.11.0-5 fonts-dejavu-core_2.34-1 g++_4:4.9.0-3 g++-4.6_4.6.4-7 g++-4.9_4.9.0-6 gcc_4:4.9.0-3 gcc-4.4-base_4.4.7-8 gcc-4.5-base_4.5.4-1 gcc-4.6_4.6.4-7 gcc-4.6-base_4.6.4-7 gcc-4.7_4.7.4-1 gcc-4.7-base_4.7.4-1 gcc-4.8-base_4.8.3-3 gcc-4.9_4.9.0-6 gcc-4.9-base_4.9.0-6 gettext_0.18.3.2-2 gettext-base_0.18.3.2-2 gfortran_4:4.9.0-3 gfortran-4.9_4.9.0-6 gnupg_1.4.16-1.1 gpgv_1.4.16-1.1 grep_2.18-2 groff-base_1.22.2-5 gzip_1.6-3 hostname_3.15 initscripts_2.88dsf-53.2 insserv_1.14.0-5 intltool-debian_0.35.0+20060710.1 libacl1_2.2.52-1 libapt-pkg4.12_1.0.4 libarchive-extract-perl_0.72-1 libasan1_4.9.0-6 libasprintf0c2_0.18.3.2-2 libatomic1_4.9.0-6 libattr1_1:2.4.47-1 libaudit-common_1:2.3.7-1 libaudit1_1:2.3.7-1 libavahi-client3_0.6.31-4 libavahi-common-data_0.6.31-4 libavahi-common3_0.6.31-4 libblas-dev_1.2.20110419-7 libblas3_1.2.20110419-7 libblkid1_2.20.1-5.8 libbz2-1.0_1.0.6-5 libc-bin_2.19-2 libc-dev-bin_2.19-2 libc6_2.19-2 libc6-dev_2.19-2 libcap2_1:2.22-1.2 libcilkrts5_4.9.0-6 libclang-common-3.4-dev_1:3.4.2-2 libclang1-3.4_1:3.4.2-2 libclass-isa-perl_0.36-5 libcloog-isl4_0.18.2-1 libcloog-ppl1_0.16.1-5 libcomerr2_1.42.10-1 libcroco3_0.6.8-2 libcups2_1.7.3-3 libcupsfilters1_1.0.54-1 libcupsimage2_1.7.3-3 libdb5.1_5.1.29-5 libdb5.3_5.3.28-3 libdbus-1-3_1.8.4-1 libdebconfclient0_0.191 libdpkg-perl_1.17.10 libexpat1_2.1.0-6 libfakeroot_1.20-3 libffi6_3.1-2 libfile-fcntllock-perl_0.20-1 libfl-dev_2.5.39-7 libfontconfig1_2.11.0-5 libfreetype6_2.5.2-1 libgc1c2_1:7.2d-6 libgcc-4.7-dev_4.7.4-1 libgcc-4.9-dev_4.9.0-6 libgcc1_1:4.9.0-6 libgdbm3_1.8.3-12 libgfortran-4.9-dev_4.9.0-6 libgfortran3_4.9.0-6 libglib2.0-0_2.40.0-3 libgmp10_2:6.0.0+dfsg-4 libgmpxx4ldbl_2:6.0.0+dfsg-4 libgnutls-deb0-28_3.2.15-2 libgomp1_4.9.0-6 libgpm2_1.20.4-6.1 libgraphite2-3_1.2.4-3 libgs9_9.05~dfsg-8.1 libgs9-common_9.05~dfsg-8.1 libgssapi-krb5-2_1.12.1+dfsg-3 libharfbuzz-icu0_0.9.28-2 libharfbuzz0b_0.9.28-2 libhogweed2_2.7.1-2+b1 libice6_2:1.0.8-2 libicu52_52.1-3 libidn11_1.28-2 libijs-0.35_0.35-10 libint-dev_1.1.5-1 libint1_1.1.5-1 libisl10_0.12.2-1 libitm1_4.9.0-6 libjasper1_1.900.1-debian1-2 libjbig0_2.0-2.1 libjbig2dec0_0.11+20120125-1 libjpeg8_8d-2 libk5crypto3_1.12.1+dfsg-3 libkeyutils1_1.5.9-4 libkpathsea6_2014.20140528.34243-2 libkrb5-3_1.12.1+dfsg-3 libkrb5support0_1.12.1+dfsg-3 liblapack-dev_3.5.0-2 liblapack3_3.5.0-2 liblcms2-2_2.6-3 libllvm3.4_1:3.4.2-2 liblocale-gettext-perl_1.05-8 liblog-message-simple-perl_0.10-1 liblsan0_4.9.0-6 liblzma5_5.1.1alpha+20120614-2 libmagic1_1:5.19-1 libmodule-pluggable-perl_5.1-1 libmount1_2.20.1-5.8 libmpc2_0.9-4 libmpc3_1.0.1-1 libmpfr4_3.1.2-1 libncurses5_5.9+20140118-1 libnettle4_2.7.1-2+b1 libobjc-4.9-dev_4.9.0-6 libobjc4_4.9.0-6 libopenjpeg5_1.5.2-2 libp11-kit0_0.20.2-5 libpam-modules_1.1.8-3 libpam-modules-bin_1.1.8-3 libpam-runtime_1.1.8-3 libpam0g_1.1.8-3 libpaper-utils_1.1.24+nmu3 libpaper1_1.1.24+nmu3 libpcre3_1:8.31-5 libpipeline1_1.3.0-1 libpixman-1-0_0.32.4-1 libpng12-0_1.2.50-1 libpod-latex-perl_0.61-1 libpoppler44_0.24.5-4 libpotrace0_1.11-2 libppl-c4_1:1.1-2+b1 libppl13_1:1.1-2+b1 libptexenc1_2014.20140528.34243-2 libquadmath0_4.9.0-6 libreadline6_6.3-6 libselinux1_2.3-1 libsemanage-common_2.3-1 libsemanage1_2.3-1 libsepol1_2.3-1 libsigsegv2_2.10-4 libslang2_2.2.4-16 libsm6_2:1.2.1-2 libss2_1.42.10-1 libstdc++-4.9-dev_4.9.0-6 libstdc++6_4.9.0-6 libstdc++6-4.6-dev_4.6.4-7 libswitch-perl_2.17-1 libtasn1-6_3.6-3 libterm-ui-perl_0.42-1 libtext-charwidth-perl_0.04-7+b2 libtext-iconv-perl_1.7-5+b1 libtext-soundex-perl_3.4-1+b1 libtext-wrapi18n-perl_0.06-7 libtiff5_4.0.3-8 libtimedate-perl_2.3000-2 libtinfo5_5.9+20140118-1 libtool_2.4.2-1.7 libtsan0_4.9.0-6 libubsan0_4.9.0-6 libunistring0_0.9.3-5 libusb-0.1-4_2:0.1.12-23.3 libustr-1.0-1_1.0.4-3 libuuid1_2.20.1-5.8 libvtv0_4.9.0-6 libx11-6_2:1.6.2-2 libx11-data_2:1.6.2-2 libxau6_1:1.0.8-1 libxaw7_2:1.0.12-1 libxcb1_1.10-3 libxdmcp6_1:1.1.1-1 libxext6_2:1.3.2-1 libxi6_2:1.7.2-1 libxml2_2.9.1+dfsg1-3 libxmu6_2:1.1.2-1 libxpm4_1:3.5.10-1 libxt6_1:1.1.4-1 libzzip-0-13_0.13.62-2 linux-libc-dev_3.14.7-1 login_1:4.2-2 lsb-base_4.1+Debian13 m4_1.4.17-4 make_4.0-8 man-db_2.6.7.1-1 mawk_1.3.3-17 mount_2.20.1-5.8 multiarch-support_2.19-2 ncurses-base_5.9+20140118-1 ncurses-bin_5.9+20140118-1 passwd_1:4.2-2 patch_2.7.1-5 perl_5.18.2-4 perl-base_5.18.2-4 perl-modules_5.18.2-4 po-debconf_1.0.16+nmu2 poppler-data_0.4.6-5 readline-common_6.3-6 rename_0.20-3 sbuild-build-depends-core-dummy_0.invalid.0 sbuild-build-depends-psicode-dummy_0.invalid.0 sed_4.2.2-4 sensible-utils_0.0.9 startpar_0.59-3 sudo_1.8.9p5-1 sysv-rc_2.88dsf-53.2 sysvinit_2.88dsf-53.2 sysvinit-core_2.88dsf-53.2 sysvinit-utils_2.88dsf-53.2 tar_1.27.1-2 tex-common_5.02 texlive-base_2014.20140528-3 texlive-binaries_2014.20140528.34243-2 texlive-latex-base_2014.20140528-3 texlive-latex-recommended_2014.20140528-3 tzdata_2014e-1 ucf_3.0030 util-linux_2.20.1-5.8 vim_2:7.4.273-2+b1 vim-common_2:7.4.273-2+b1 vim-runtime_2:7.4.273-2 x11-common_1:7.7+7 xdg-utils_1.1.0~rc1+git20111210-7.1 xz-utils_5.1.1alpha+20120614-2 zlib1g_1:1.2.8.dfsg-1 ┌──────────────────────────────────────────────────────────────────────────────┐ │ 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 Hack binNMU version ─────────────────── Created changelog entry for binNMU version 3.4.0-5clang1 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=1000 SCHROOT_GROUP=user SCHROOT_SESSION_ID=unstable-amd64-sbuild-7d856053-d992-4263-9ba5-50d4edb0e734 SCHROOT_UID=1000 SCHROOT_USER=user SHELL=/bin/sh USER=user dpkg-buildpackage ───────────────── dpkg-buildpackage: source package psicode dpkg-buildpackage: source version 3.4.0-5clang1 dpkg-buildpackage: source distribution unstable 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... no checking for xlf... no checking for frt... no checking for pgf77... no checking for cf77... no checking for fort77... no checking for fl32... no checking for af77... no checking for f90... no checking for xlf90... no checking for pgf90... no checking for pghpf... no checking for epcf90... no checking for gfortran... gfortran checking whether we are using the GNU Fortran 77 compiler... yes checking whether gfortran 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 gfortran... -v checking for Fortran 77 libraries of gfortran... -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 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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 2014/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2014/05/01> Babel <3.9k> and hyphenation patterns for 2 languages loaded. (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2007/10/19 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)))) 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. LaTeX Warning: Reference `psirc' on page 5 undefined on input line 11. [5] [6] LaTeX Warning: Reference `table:methods' on page 7 undefined on input line 110. [7] [8]) (./input.tex [9] (/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" [10] LaTeX Warning: Reference `geom-spec' on page 11 undefined on input line 108. LaTeX Warning: Reference `basis-spec' on page 11 undefined on input line 108. [11] [12] [13] 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 [14] [15] [16] [17] LaTeX Warning: Reference `table:poplebasis' on page 18 undefined on input line 474. 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, 176648 bytes). Transcript written on userman.log. This is BibTeX, Version 0.99d (TeX Live 2014/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 2014/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2014/05/01> Babel <3.9k> and hyphenation patterns for 2 languages loaded. (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2007/10/19 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, 213904 bytes). Transcript written on userman.log. This is pdfTeX, Version 3.14159265-2.6-1.40.15 (TeX Live 2014/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2014/05/01> Babel <3.9k> and hyphenation patterns for 2 languages loaded. (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2007/10/19 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. 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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, 215464 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 2014.06.17:1304' -> 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libipv1' Makefile:54: scan.d: No such file or directory 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); ^ 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() ^ scan.l:17:9: warning: implicit declaration of function 'ip_error' is invalid in C99 [-Wimplicit-function-declaration] ip_error("{string} rule: malloc failed"); ^ 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libciomr' Makefile:50: add_arr.d: No such file or directory 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libchkpt' Makefile:110: init.d: No such file or directory 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 scf.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 cartrep.cc -o cartrep.o :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 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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libqt' Makefile:35: blas_intfc.d: No such file or directory 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libpsio' Makefile:27: init.d: No such file or directory 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libiwl' Makefile:26: buf_close.d: No such file or directory 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 /«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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libdpd' Makefile:56: 4mat_irrep_print.d: No such file or directory 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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); ^ ( ) 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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: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) { ^ ( ) buf4_mat_irrep_close.cc:53:11: 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 buf4_mat_irrep_init.cc -o buf4_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 dot23.cc -o dot23.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 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 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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libutil' Makefile:20: stl_string.d: No such file or directory 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/liboptions' Makefile:20: liboptions.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 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libmoinfo' Makefile:22: moinfo_model_space.d: No such file or directory 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libbasis' Makefile:19: basisset.d: No such file or directory 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 ... make[5]: Entering directory '/«PKGBUILDDIR»/src/lib/libmints' Makefile:28: basisset.d: No such file or directory 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 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 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 { ^~~~~~~ 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 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 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 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 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. 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 { ^~~~~~~ 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. 1 warning generated. matrix.cc:553:18: warning: format string is not a string literal (potentially insecure) [-Wformat-security] fprintf(out, name_.c_str()); ^~~~~~~~~~~~~ matrix.cc:1087:18: 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 { ^~~~~~~ 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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 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 read_basis.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 -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c write_to_chkpt.cc -o write_to_chkpt.o :341:1: warning: control may reach end of non-void function [-Wreturn-type] } ^ 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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 /«PKGBUILDDIR»/src/bin/cints/CC/cc_bt2.cc: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 /«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_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 /«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) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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) ^ ( ) 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/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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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.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.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/GIAO_Deriv/giao_deriv.cc -o giao_deriv.o :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) { ^ ( ) /«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_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 /«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) ); g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 ^ 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 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/rmp2r12_energy_thread.cc -o rmp2r12_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/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) ); ^ /«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) ); ^ 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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) ); ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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/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.cc: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/rad_extent.cc -o rad_extent.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 /«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_block_matrix.cc -o shell_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 -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 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/symm.cc -o 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/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.cc: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 /«PKGBUILDDIR»/src/bin/cints/Tools/transmat.cc -o transmat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 findit_uhf.cc: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] /* ^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: 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] /* ^ 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] /* ^ 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: 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:dmatuhf.cc14::1:12 :warning1: :'/*' within block comment [-Wcomment] 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] /* Revision 1.5.8.1 2004/04/10 19:41:32 crawdad ^ dmatuhf.cc:13:1: 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] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ dmatuhf.cc:14:1: warning/* like cc8, but fails for linearly dependent basis sets for unknown reasons.: '/*' within block comment [-Wcomment]^ uhf_iter.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:18:/* building the error vector in the AO basis as FDS-SDF, followed by xformation1 :^ warning: dmatuhf.cc'/*' within block comment [-Wcomment]: 15:/*1 :^ warning: uhf_iter.cc'/*' within block comment [-Wcomment]: 19:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^/* Revision 1.5.4.2 2004/04/09 00:17:37 evaleev dmatuhf.cc^: 16:uhf_iter.cc1::20 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Corrected dimensions of the matrix. ^ uhf_iter.cc:21/* like cc8, but fails for linearly dependent basis sets for unknown reasons.: 1^: warningdmatuhf.cc: :'/*' within block comment [-Wcomment]17 :1/*: ^warning : '/*' within block comment [-Wcomment]uhf_iter.cc :22:1/* -TDC: ^warning : '/*' within block comment [-Wcomment]dmatuhf.cc :18:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.5.4.1 2004/04/07 03:23:32 crawdaddmatuhf.cc :^19 :uhf_iter.cc1::23 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen/* Working to fix UHF-based DIIS. ^^ dmatuhf.ccuhf_iter.cc::2024::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:25:1: warning: '/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries. ^/* ^dmatuhf.cc :21uhf_iter.cc::126:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:22:1: 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] /* Revision 1.4 2000/12/05 19:40:03 sbrown ^ dmatuhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ /* Added Unrestricted Kohn-Sham DFT. uhf_iter.cc^: 28:dmatuhf.cc1::24 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:25:1: warning: /* necessary. This is new for the PSI3 execution driver.'/*' within block comment [-Wcomment] ^ uhf_iter.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev /* -TDC^ ^ dmatuhf.cc:uhf_iter.cc26::301::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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]/* 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/* Added Unrestricted Kohn-Sham DFT.: '/*' within block comment [-Wcomment]^ uhf_iter.cc/*: 33^: 1:dmatuhf.cc :warning28: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] uhf_iter.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmatuhf.cc:29:1:/* Revision 1.3 2000/10/13 19:51:22 evaleev warning^: '/*' within block comment [-Wcomment] uhf_iter.cc:/*35 :^1 : dmatuhf.ccwarning:: 30'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:31:1: 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] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global/* ^^ dmatuhf.ccuhf_iter.cc::3237::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ uhf_iter.cc:38:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of1 :^ warning: dmatuhf.cc'/*' within block comment [-Wcomment]: 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] /* 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/* but avoids problems when accuracy is switched and we have to wipe out density: 1^: warningdmatuhf.cc: :'/*' within block comment [-Wcomment]35 :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] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmatuhf.cc:36:1/* Started PSI 3 repository: ^warning : '/*' within block comment [-Wcomment]uhf_iter.cc :42:1: warning: '/*' within block comment [-Wcomment] /*/* attempted since it doesn't work. ^^ uhf_iter.ccdmatuhf.cc::4337::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmatuhf.cc:38:/* Revision 1.3 1999/11/17 19:40:47 evaleev1 :^ warning: uhf_iter.cc'/*' within block comment [-Wcomment]: 44:/*1 :^ warning: dmatuhf.cc'/*' within block comment [-Wcomment]: 39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though..dmatuhf.cc :^40 :1uhf_iter.cc::45 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* Started PSI 3 repositoryuhf_iter.cc :^46 :1dmatuhf.cc:: 41warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:42:/* Revision 1.2 1999/11/04 19:24:31 localpsi1 :^ warning: uhf_iter.cc'/*' within block comment [-Wcomment]: 47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/17 19:40:46 evaleev ^ dmatuhf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmatuhf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, /*^ ^uhf_iter.cc :dmatuhf.cc49::451::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:56 sbrown ^ dmatuhf.cc:46/* everything works. Also if you specify no DOCC and SOCC and restart, if the: 1^: warninguhf_iter.cc: :'/*' within block comment [-Wcomment]50 :1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^/* wavefunctions are different, it will guess again. ^dmatuhf.cc :47uhf_iter.cc::151:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* dmatuhf.cc^: 48uhf_iter.cc::152:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^ uhf_iter.cc:/* 1. Added the capability to do UHF. All of the features available with the53 :^1 : dmatuhf.ccwarning:: 49'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF./* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^^ dmatuhf.ccuhf_iter.cc::5054::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ dmatuhf.ccuhf_iter.cc::5155::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a /* 1. Added the capability to do UHF. All of the features available with the^ ^dmatuhf.cc :52uhf_iter.cc::156:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ uhf_iter.cc:57:/* map) This entailed adding a pointer array right after the header in the SCF1 :^ warning: dmatuhf.cc'/*' within block comment [-Wcomment]: 53:/*1 :^ warning: uhf_iter.cc'/*' within block comment [-Wcomment]: 58:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ dmatuhf.cc:54:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a1 :^ warning: uhf_iter.cc'/*' within block comment [-Wcomment]: 59:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ dmatuhf.cc:55:1: warning/* map) This entailed adding a pointer array right after the header in the SCF: '/*' within block comment [-Wcomment]^ uhf_iter.cc:60:1: warning/* incorporated in this code.: '/*' within block comment [-Wcomment]^ dmatuhf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:57:1/* section of file30 that pointed to all of the data for the SCF caclulation.: ^warning : '/*' within block comment [-Wcomment]uhf_iter.cc :61:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ dmatuhf.cc:58:/* Functions were added to libfile30 to account for this and they are1 :^ warning: uhf_iter.cc'/*' within block comment [-Wcomment]: 62:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ /* guessing code. The code no longer uses OPENTYPE to specify the type ofuhf_iter.cc :^63 :1dmatuhf.cc:: 59warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ uhf_iter.cc:64:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ dmatuhf.cc:60:1:/* 3. Updated and fixed all of the problems associated with my previous warning^: '/*' within block comment [-Wcomment] uhf_iter.cc:65:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ dmatuhf.cc:61:1:/* guessing code. The code no longer uses OPENTYPE to specify the type of warning^: '/*' within block comment [-Wcomment]uhf_iter.cc :66:1: 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 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 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] /* 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] /* ^ ^ ./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]/* 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] /* ^ /* 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] /* ^ 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]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: /* 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] 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] 139 warnings generated. /* 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 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:26:1: 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] /* ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 ./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: 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 ^ ./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. ^ 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] 139 warnings generated. In file included from ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 /* 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] 139/* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h: warning91:1: warnings: '/*' within block comment [-Wcomment] generated. /* 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: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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] In file included from ./common.hinit_uhf.cc::1566: :1: warning./common.h: :'/*' within block comment [-Wcomment]10 :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:/* Revision 1.16 2004/05/03 04:32:40 crawdad68 :^1 : warning: '/*' within block comment [-Wcomment] ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: /* Major mods based on merge with stable psi-3-2-1 release. Note that thiswarning : '/*' within block comment [-Wcomment]^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning/* version has not been fully tested and some scf-optn test cases do not run: '/*' within block comment [-Wcomment]^ ./common.h:13/* density.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]71 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1:/* 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/* Revision 1.5 2000/07/10 18:03:30 sbrown ^^ ./common.h./common.h::1573::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1:/* 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] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^./common.h :76./common.h::118:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: /* AO basis, to avoid difficulties of transforming between MO and AO baseswarning : ^'/*' within block comment [-Wcomment] ./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/* 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).: 21^: 1./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h::79: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad/* Revision 1.3 2000/06/02 13:32:14 kenny ^^ ./common.h./common.h::8022::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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^: 82:./common.h1::23 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' 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 :83./common.h::124:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: '/*' within block comment [-Wcomment]^ ./common.h:84:1/* -TDC and EFV: ^warning : '/*' within block comment [-Wcomment]./common.h :26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,'/*' within block comment [-Wcomment]/* Revision 1.12 2002/04/03 02:06:01 janssen ^ ^ ./common.h./common.h::4985::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h/* but avoids problems when accuracy is switched and we have to wipe out density: 50:^1 : ./common.hwarning:: 86'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is /* Revision 1.11 2002/03/25 02:51:57 janssen^ ^ ./common.h:./common.h87::521::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. /* libciomr.h -> libciomr/libciomr.h^ ^ ./common.h:./common.h88::531::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^/* --Joe Kenny ^./common.h :54./common.h::189:: 1warning:: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning/* Revision 1.10 2001/06/29 20:39:27 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment]/* Increased the MAX_BASIS and MAXIOFF to 4096 ^/* ^./common.h :92./common.h::157:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:96:1: warning: /* Revision 1.9 2001/01/04 14:13:34 sbrown'/*' within block comment [-Wcomment] ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: 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/* assigned to something else so I changed all references of it to scf_conv.: 99^: 1:./common.h :warning60: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: 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/* Revision 1.8 2000/12/05 19:40:02 sbrown: '/*' within block comment [-Wcomment]^ ./common.h:62:1: warning: /* that contains my psi files.'/*' within block comment [-Wcomment] ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment]/* Added Unrestricted Kohn-Sham DFT. ^ /* ./common.h^: 63:./common.h1::102 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: /* Revision 1.7 2000/10/13 19:51:19 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: 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] /* ^/* in G94 and also fixed restarting so that if you have different wavefuntions, ^./common.h :67./common.h::1105:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: 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] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: /* wavefunctions are different, it will guess again.warning : ^'/*' within block comment [-Wcomment] ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108/* 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] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: 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] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:/* passes all test cases on my systems.110 :^1 : ./common.hwarning:: 31'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:111:/* -TDC1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: 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] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: /* other refrences have been added for UHF.'/*' within block comment [-Wcomment] ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: '/*' within block comment [-Wcomment]^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a warning^: '/*' within block comment [-Wcomment] ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning/* Merging the gbye-file30 branch into the main trunk.: '/*' within block comment [-Wcomment]^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:/* 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: ./common.h'/*' within block comment [-Wcomment]: 40:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad./common.h :^118 :1./common.h:: 41warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119/* Removal of mxcoef stuff for chkpt runs.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]42 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :120:1/* -TDC: ^warning : ./common.h'/*' within block comment [-Wcomment]: 43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning/* 3. Updated and fixed all of the problems associated with my previous: '/*' within block comment [-Wcomment]^ ./common.h:121:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1:/* 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:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any warning^: '/*' within block comment [-Wcomment] ./common.h:/*123 :^1 :./common.h :warning48: :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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1:/* 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. ^ ./common.h:71:1/* ROHF calculation) This code was moved to occ_fun.c. The code can also: warning^: '/*' within block comment [-Wcomment] ./common.h:/*125 :^1 : ./common.hwarning:: 72'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown /* guess at any multplicity in a highspin case, provided enough electrons.^ ^ ./common.h:./common.h73::1261::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1:/* Revision 1.7 1999/11/02 18:10:12 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ /* Direct SCF improved ./common.h^: 75:./common.h1::129 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ /* ./common.h^: 76:./common.h1::130 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^/* Revision 1.6 1999/10/22 19:47:17 evaleev ^./common.h :77./common.h::1131:: 1warning:: '/*' within block comment [-Wcomment]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/* 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).: 133^: 1:./common.h :warning78: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.5 1999/08/17 19:04:13 evaleev79 :^1 : ./common.hwarning:: 134'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: /* Changed the default symmetric orthogonalization to the canonical'/*' within block comment [-Wcomment] ^ /* ./common.h^: 135./common.h::181:: 1warning:: '/*' 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/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: 136^: 1:./common.h :warning83: :'/*' 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:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of137 :^1 : ./common.hwarning:: 84'/*' 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:/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 85:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:/* but avoids problems when accuracy is switched and we have to wipe out density139 :1^: warning./common.h: :'/*' within block comment [-Wcomment]86 :1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: warning/* matrices. Also added error message and exit if direct rohf singlet is: '/*' within block comment [-Wcomment] ^ ./common.h:87/*: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning/* Revision 1.12 2002/04/03 02:06:01 janssen: '/*' within block comment [-Wcomment]^ ./common.h:49:/* --Joe Kenny1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90/* Finish changes to use new include paths for libraries.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]50 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.2 2000/03/28 15:45:31 evaleev: 51^: 1:./common.h :warning91: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h/* Increased the MAX_BASIS and MAXIOFF to 4096: 52^: 1:./common.h :warning92: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ /* libciomr.h -> libciomr/libciomr.h./common.h :^96 :1./common.h:: 53warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1/* Revision 1.10 1999/11/11 21:15:13 localpsi: ^warning : ./common.h'/*' within block comment [-Wcomment]: 97:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files./* ^^ ./common.h./common.h::5699::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h/* Revision 1.9 2001/01/04 14:13:34 sbrown: 100^: 1:./common.h :warning58: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* /* Fixed the problem with iconv: The new versions of linux had iconv already^ ^./common.h :./common.h102::591::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: 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/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: 61^: 1:./common.h :warning104: :'/*' 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: /* Added Unrestricted Kohn-Sham DFT.warning : ^'/*' within block comment [-Wcomment] ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: /* everything works. Also if you specify no DOCC and SOCC and restart, if thewarning : ^'/*' within block comment [-Wcomment] ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: /* wavefunctions are different, it will guess again.'/*' within block comment [-Wcomment] ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: 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: In file included from /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h./common.h::10987::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* attempted since it doesn't work. /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^ ^ ./common.h:./common.h110::881::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h/* --Joe Kenny: 111^: 1:./common.h :warning89: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: /* Revision 1.2 2000/03/28 15:45:31 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: /* Increased the MAX_BASIS and MAXIOFF to 4096'/*' within block comment [-Wcomment] ^ /* ./common.h^: 92:./common.h1::114 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:/* Revision 1.10 1999/11/11 21:15:13 localpsi115 :^1 : ./common.hwarning:: 97'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: /* 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] /* Functions were added to libfile30 to account for this and they are /* that contains my psi files.^ ^ ./common.h:./common.h118::1011::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* incorporated in this code.102 :^1 : ./common.hwarning:: 119'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.9 1999/11/04 19:24:28 localpsi120 :^1 : ./common.hwarning:: 103'/*' 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/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: 1^: warning./common.h: :'/*' within block comment [-Wcomment]104 :1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1/* in G94 and also fixed restarting so that if you have different wavefuntions,: ^warning : ./common.h'/*' within block comment [-Wcomment]: 105:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:/* everything works. Also if you specify no DOCC and SOCC and restart, if the1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 106:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^/* wavefunctions are different, it will guess again. ./common.h^: 124:./common.h1::107 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: /* Revision 1.8 1999/11/02 23:55:55 localpsiwarning : ^'/*' within block comment [-Wcomment]sortev.cc:14: In file included from ./common.hguess.cc::10:171: : warning./common.h: :'/*' within block comment [-Wcomment]10 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad./common.h :^11 :1: warning: '/*' within block comment [-Wcomment]./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:/* Major mods based on merge with stable psi-3-2-1 release. Note that this12 :1^: warning./common.h: :'/*' within block comment [-Wcomment]12 :1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:/* version has not been fully tested and some scf-optn test cases do not run13 :^1 : ./common.hwarning:: 13'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14/* correctly beccause of changes in mid-March 2004 to optking.: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 14:1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h:15/* -TDC: 1^: warning./common.h: :'/*' within block comment [-Wcomment]15 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :16/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]16 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: 1^: warning./common.h: :'/*' within block comment [-Wcomment]17 :1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in18 :1^: warning./common.h: :'/*' within block comment [-Wcomment]18 :1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19/* AO basis, to avoid difficulties of transforming between MO and AO bases: 1^: warning./common.h: :'/*' within block comment [-Wcomment]19 :1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20/* when linear dependencies are present.: 1^: ./common.hwarning:: 20'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:/*21 :^1 : ./common.hwarning:: 21'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad22 :^1 : ./common.hwarning:: 22'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.23 :^1 : ./common.hwarning:: 23'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:/* The backtransformation of the DIIS error vectors to the AO basis was not24 :^1 : ./common.hwarning:: 24'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:/* mathematically right.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 25:1: warning/* -TDC and EFV: '/*' within block comment [-Wcomment]^ ./common.h:26:/* -TDC and EFV1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 26:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 27:1/*: ^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/* Revision 1.15 2003/08/17 22:57:37 crawdad: 1^: warning./common.h: :'/*' within block comment [-Wcomment]28 :1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:/* Removing libfile30 from the repository. I believe that all code reference29 :^1 : ./common.hwarning:: 29'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h/* to the library have also been properly removed. The current version: 30:^1 :./common.h :warning30: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h/* passes all test cases on my systems.: 31^: 1:./common.h :warning31: :'/*' within block comment [-Wcomment]1 : warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h/* -TDC: 32^: 1:./common.h :warning32: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 33^: 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/* Revision 1.14 2002/12/22 17:01:14 evaleev: 34^: 1:./common.h :warning34: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop../common.h :^35 :1./common.h:: 35warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ /*./common.h :^36 :1./common.h:: 36warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ /* Revision 1.13 2002/11/24 22:52:17 crawdad./common.h :^37 :1./common.h:: 37warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ /* Merging the gbye-file30 branch into the main trunk../common.h :^38 :./common.h1::38 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* -TDC ./common.h^: 39./common.h::139:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* ^./common.h :40./common.h::140:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^./common.h :./common.h41::411::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^/* Removal of mxcoef stuff for chkpt runs. ^./common.h :42./common.h::142:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^/* -TDC ^./common.h :43./common.h::143:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* ./common.h^: 44:./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 ^ /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ./common.h^: 45:./common.h1::45 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ /* Minor fixes related to libchkpt conversion. ./common.h^: 46:./common.h1::46 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^/* -TDC ^ ./common.h:47 :1:./common.h :warning47: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h/*: 48^: 1:./common.h :warning48: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] ./common.h:109:1: 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] /* /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^ ^./common.h :127./common.h::1110:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1:/* 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/* 1. Added the capability to do UHF. All of the features available with the: 129^: 1:./common.h :warning112: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: /* Revision 1.6 1999/10/22 19:47:17 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 131^: 1:./common.h :warning114: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132/* 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]./common.h :133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev/* map) This entailed adding a pointer array right after the header in the SCF ^^ ./common.h./common.h::134116::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^/* section of file30 that pointed to all of the data for the SCF caclulation. ./common.h:^135 :1./common.h:: 117warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^/* Functions were added to libfile30 to account for this and they are ^./common.h :136./common.h::1118:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be'/*' within block comment [-Wcomment] ^ /* ./common.h^: 137:./common.h1::120 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^/* 3. Updated and fixed all of the problems associated with my previous ^./common.h :138./common.h::1121:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^^ ./common.h./common.h::122139::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^./common.h :123./common.h::1140:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. ./common.h^: 124:./common.h1::141 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning/* Revision 1.4 1999/08/11 19:24:53 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:143:1: 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] /* /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.^ ^./common.h :127./common.h::1144:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1:/* Revision 1.7 1999/11/02 18:10:12 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ /* Direct SCF improved ./common.h^: 146:./common.h1::129 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning/* Revision 1.6 1999/10/22 19:47:17 evaleev: '/*' within block comment [-Wcomment]^ /*./common.h:131:1: warning : ^'/*' within block comment [-Wcomment] ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:/* Revision 1.2 1999/07/24 18:13:49 crawdad132 :^1 :./common.h :warning149: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^/* Revision 1.5 1999/08/17 19:04:13 evaleev ^./common.h :150./common.h::1134:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: 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. '/*' 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] ^ ./common.h:150:1: warning: In file included from phases.cc:/* Revision 1.12 2002/04/03 02:06:01 janssen9: ^./common.h :10:1: ./common.h:49warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:/* Revision 1.16 2004/05/03 04:32:40 crawdad1 :^ warning: '/*' within block comment [-Wcomment] /* ^./common.h :./common.h11::511::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52/* 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: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ /* version has not been fully tested and some scf-optn test cases do not run ./common.h^: 54:./common.h1::13 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:/* correctly beccause of changes in mid-March 2004 to optking.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:/* Modified cscf to use libpsio to store supermatrix files.15 :^1 : ./common.hwarning:: 56'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:/*16 :^1 : ./common.hwarning:: 57'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ /* Revision 1.9 2001/01/04 14:13:34 sbrown./common.h :^17 :1./common.h:: 58warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ /* Fixed the problem with iconv: The new versions of linux had iconv already ./common.h^: 18:1./common.h:: 59warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ /* assigned to something else so I changed all references of it to scf_conv. ./common.h^: 19:./common.h1::60 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:/* when linear dependencies are present.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 20:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.8 2000/12/05 19:40:02 sbrown ./common.h^: 21:./common.h1::62 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT./* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^^ ./common.h./common.h::6322::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:/* Revision 1.7 2000/10/13 19:51:19 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 65:1: 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] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66/* mathematically right.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]25 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :67:1: /* -TDC and EFVwarning : ^'/*' within block comment [-Wcomment] ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.6 2000/08/23 17:15:16 sbrown^ ^ ./common.h:./common.h27::681::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:/* Added portions to separate out the correlation and exchange energy at the1 : ^warning : ./common.h'/*' within block comment [-Wcomment]: 69:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29/* end the calculation as well as do the consistency check on the integrated: 1^: warning./common.h: :'/*' within block comment [-Wcomment]70 :1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1:/* to the library have also been properly removed. The current version warning^: '/*' within block comment [-Wcomment] ./common.h:/*30 :^1 : ./common.hwarning:: 72'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:/* Revision 1.5 2000/07/10 18:03:30 sbrown1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 73:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1/* Enabling cscf to send over just the occupied SCF eigenvector for DFT: warning^: '/*' within block comment [-Wcomment]./common.h :74:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: /* calculations. Only done for the RHF case.warning : ^'/*' within block comment [-Wcomment] ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: 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 1.4 2000/06/22 22:14:58 evaleev ^/* ^./common.h :77./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:37:1: 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). ^ /* Merging the gbye-file30 branch into the main trunk. ./common.h^: 78:./common.h1::38 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h/* -TDC: 79^: 1:./common.h :warning39: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40/* Revision 1.3 2000/06/02 13:32:14 kenny: 1^: warning./common.h: :'/*' within block comment [-Wcomment]80 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad81 :^1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h./common.h::4182::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global warning: ^'/*' within block comment [-Wcomment] ./common.h:83/* -TDC: 1^: warning./common.h: :'/*' within block comment [-Wcomment]43 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: 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 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:/* Minor fixes related to libchkpt conversion.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning/* but avoids problems when accuracy is switched and we have to wipe out density: '/*' within block comment [-Wcomment] ^ /*./common.h :^86 :1./common.h:: 48warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ /* matrices. Also added error message and exit if direct rohf singlet is ./common.h^: 49:./common.h1::87 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ /* Finish changes to use new include paths for libraries. ./common.h^: 88:./common.h1::50 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* --Joe Kenny/* ^^ ./common.h./common.h::8951::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: /* Revision 1.11 2002/03/25 02:51:57 janssen'/*' within block comment [-Wcomment] ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1/* libciomr.h -> libciomr/libciomr.h: ^warning : '/*' within block comment [-Wcomment]./common.h :53:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Increased the MAX_BASIS and MAXIOFF to 4096 ./common.h^: 54:./common.h1::92 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1/* Revision 1.10 2001/06/29 20:39:27 evaleev: ^warning : ./common.h'/*' within block comment [-Wcomment]: 55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning/* Modified cscf to use libpsio to store supermatrix files.: '/*' within block comment [-Wcomment]^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1:/* 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] /* /* Revision 1.9 2001/01/04 14:13:34 sbrown^ ^ ./common.h./common.h::9958::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc/* Fixed the problem with iconv: The new versions of linux had iconv already ^^ ./common.h./common.h::10059::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: /* assigned to something else so I changed all references of it to scf_conv.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 60^: 1:./common.h :warning102: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1:/* Revision 1.8 2000/12/05 19:40:02 sbrown warning^: '/*' within block comment [-Wcomment] ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mixwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 104^: 1./common.h: :64warning: :1'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment]/* in G94 and also fixed restarting so that if you have different wavefuntions, ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev./common.h ^:105 :./common.h1:65: :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. :106^: 1./common.h: :warning66: :'/*' within block comment [-Wcomment]1 : warning/* wavefunctions are different, it will guess again. : ^'/*' within block comment [-Wcomment] ./common.h/*:107 ^:1 :./common.h :warning67: :'/*' within block comment [-Wcomment]1 :/* warning ^: ./common.h:108:1: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ /* Revision 1.8 1999/11/02 23:55:55 localpsi ./common.h^: 68:1:./common.h :warning109: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 69:./common.h1::110 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: 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. /* 1. Added the capability to do UHF. All of the features available with the ^ ^ ./common.h./common.h::71112::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: /* other refrences have been added for UHF.'/*' within block comment [-Wcomment] ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown/* ^^ ./common.h./common.h::73114::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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]/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: /* calculations. Only done for the RHF case.'/*' within block comment [-Wcomment] ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1/* 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] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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/* 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).: 118:^1 : ./common.hwarning:: 78'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* /* incorporated in this code.^ ^./common.h :79./common.h::1119:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1:/* Revision 1.3 2000/06/02 13:32:14 kenny warning^: '/*' within block comment [-Wcomment]./common.h :80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: /* 3. Updated and fixed all of the problems associated with my previouswarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 121^: 1:./common.h :warning82: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global122 :1^: warning./common.h: :'/*' within block comment [-Wcomment]83 :1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 123^: 1./common.h:: 84warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,./common.h :^124 :1./common.h:: 85warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ /* but avoids problems when accuracy is switched and we have to wipe out density./common.h :125^: 1./common.h:: 86warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h/* matrices. Also added error message and exit if direct rohf singlet is: 126:^1 : ./common.hwarning:: 87'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: /* Revision 1.7 1999/11/02 18:10:12 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:128/* --Joe Kenny: 1^: warning./common.h: :'/*' within block comment [-Wcomment]89 :1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved /*^ ^ ./common.h:./common.h129::901::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: /* Revision 1.2 2000/03/28 15:45:31 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment]/* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: 96^: 1:./common.h :warning132: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133/* 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] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: 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] /* /* Changed the default symmetric orthogonalization to the canonical^ ^./common.h :99./common.h::1135:: 1warning:: '/*' 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 ^/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^./common.h :100./common.h::1136:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^/* ^./common.h :137./common.h::1102:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 103^: 1:./common.h :warning138: :'/*' 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 ^ ./common.h:104/* 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: ^warning : '/*' within block comment [-Wcomment]./common.h :140:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1/* and a whole bunch of other codes has to be fixed to work with such basis sets.: ^warning : '/*' within block comment [-Wcomment]./common.h :141:1: warning: '/*' within block comment [-Wcomment] /* ^ /* wavefunctions are different, it will guess again../common.h :^142 :1./common.h:: 107warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:/* Revision 1.4 1999/08/11 19:24:53 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 143:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: 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:: 145warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: 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]/* other refrences have been added for UHF. ^/* ./common.h^: 113./common.h::1148:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel /* map) This entailed adding a pointer array right after the header in the SCF^ ^ ./common.h:./common.h151::1161::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' 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: '/*' 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. : '/*' 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]g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 139 warnings generated. 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 shalf.cc | sed 's/^shalf.o/shalf.o shalf.d/g' > shalf.d 168 warnings generated. 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 sdot.cc | sed 's/^sdot.o/sdot.o sdot.d/g' > sdot.d /* 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] /* 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 :^114 :1./common.h:: 116warning: :'/*' within block comment [-Wcomment]1 : warning: '/*' 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 :^115 :1./common.h:: 117warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF /* Functions were added to libfile30 to account for this and they are^ ^./common.h :116./common.h::1118:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning/* section of file30 that pointed to all of the data for the SCF caclulation.: '/*' within block comment [-Wcomment]^ /*./common.h :^117 :1./common.h:: 120warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h/* 3. Updated and fixed all of the problems associated with my previous: 118^: 1:./common.h :warning121: :'/*' within block comment [-Wcomment]1 : 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.h:./common.h120::1221::1 :warning : warning'/*' 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^: 121./common.h::1123:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ./common.h^: 122:./common.h1::124 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any /* ROHF calculation) This code was moved to occ_fun.c. The code can also^ ^ ./common.h:./common.h123::1251::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet/* guess at any multplicity in a highspin case, provided enough electrons. ^^ ./common.h./common.h::124126::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125/* Revision 1.7 1999/11/02 18:10:12 evaleev: 1^: warning./common.h: :'/*' within block comment [-Wcomment]128 :1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129/* 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 :130/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]127 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131/* Revision 1.7 1999/11/02 18:10:12 evaleev: 1^ : ./common.hwarning:: 128'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).129 :^1 : ./common.hwarning:: 132'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment]./common.h :130/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]133 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131/* 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] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132/* Changed the default symmetric orthogonalization to the canonical: 1^: warning./common.h: :'/*' within block comment [-Wcomment]135 :1:/* warning^: '/*' within block comment [-Wcomment]./common.h :133:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found,/* Revision 1.5 1999/08/17 19:04:13 evaleev ^^ ./common.h./common.h::136134::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ./common.h^: 135./common.h::1137:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no^ ^./common.h :./common.h136::1381::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some. ./common.h^: 137:./common.h1::139 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: 138^: 1:./common.h :warning140: :'/*' within block comment [-Wcomment]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] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: 141^: 1./common.h:: 140warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* Revision 1.4 1999/08/11 19:24:53 evaleev ^^ ./common.h./common.h::141143::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024./* Revision 1.4 1999/08/11 19:24:53 evaleev ^^ ./common.h./common.h::144143::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024./* Revision 1.3 1999/08/11 18:39:03 evaleev ^^ ./common.h./common.h::144146::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1:/* Revision 1.3 1999/08/11 18:39:03 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:/*146 :^1 : ./common.hwarning:: 148'/*' within block comment [-Wcomment]: 1: warning: 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 schmit.cc | sed 's/^schmit.o/schmit.o schmit.d/g' > schmit.d /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warningg++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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: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] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: 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] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* matrices. Also added error message and exit if direct rohf singlet is: 51^: 1:./common.h :warning87: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^/* attempted since it doesn't work. ^./common.h :52./common.h::188:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* --Joe Kenny ^ /* libciomr.h -> libciomr/libciomr.h ./common.h^: 89:./common.h1::53 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* ./common.h^: 90:./common.h1::54 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ /* Revision 1.10 2001/06/29 20:39:27 evaleev ./common.h^: 91:./common.h1::55 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92/* 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 :96/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]57 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:/* Revision 1.9 2001/01/04 14:13:34 sbrown97 :^1 : ./common.hwarning:: 58'/*' 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) ^ ./common.h:/* Fixed the problem with iconv: The new versions of linux had iconv already98 :1^: warning: ./common.h'/*' within block comment [-Wcomment]: 59:1/*: ^warning : ./common.h'/*' within block comment [-Wcomment]: 99:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:/* OH and in case your wondering who localpsi is, it is the superuser on my pc1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 100:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 61:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: /* Revision 1.8 2000/12/05 19:40:02 sbrown'/*' within block comment [-Wcomment] ^ /* ./common.h^: 62./common.h::1102:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h/* Revision 1.9 1999/11/04 19:24:28 localpsi: 63^: 1:./common.h :warning103: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix /* Revision 1.7 2000/10/13 19:51:19 evaleev^ ^ ./common.h:./common.h104::651::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.105 :1^: warning./common.h: :'/*' within block comment [-Wcomment]66 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: 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]/* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Added portions to separate out the correlation and exchange energy at the: 108^: 1:./common.h :warning69: :'/*' within block comment [-Wcomment]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] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^ ^./common.h :71./common.h::1110:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* ^./common.h :72./common.h::1111:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning/* 1. Added the capability to do UHF. All of the features available with the: '/*' within block comment [-Wcomment]^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ /* other refrences have been added for UHF../common.h :^74 :./common.h1::113 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1/* calculations. Only done for the RHF case.: ^warning : '/*' within block comment [-Wcomment]./common.h :75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for awarning : ^'/*' within block comment [-Wcomment] ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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. ^ /* 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^: 117:./common.h1::78 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: /* Revision 1.3 2000/06/02 13:32:14 kenny'/*' within block comment [-Wcomment] ^ ./common.h:80:1: /* incorporated in this code.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 119^: 1:./common.h :warning81: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 120^: 1:./common.h :warning82: :'/*' 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/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: 1^: warning./common.h: :'/*' within block comment [-Wcomment]83 :1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 1^: warning./common.h: :'/*' within block comment [-Wcomment]84 :1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: 1^: warning./common.h: :'/*' within block comment [-Wcomment]85 :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:shalf.cc:9:2021: warning s generated. 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: /* correctly beccause of changes in mid-March 2004 to optking.warning: '/*' within block comment [-Wcomment] ^ ./common.h:14:1/* Revision 1.3 2002/11/24 22:52:17 crawdad: ^warning : '/*' within block comment [-Wcomment]shalf.cc :37:1: warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* /* Merging the gbye-file30 branch into the main trunk.^ ^ ./common.h:shalf.cc16::381::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:39:1: /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 17^: 1shalf.cc:: 40warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad ^ /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than inshalf.cc:41 :1^: warning./common.h: :'/*' within block comment [-Wcomment]18 :1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ shalf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases /* -TDC ^^ ./common.hshalf.cc::1943::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ shalf.cc:44:1: /* when linear dependencies are present.warning : ^'/*' within block comment [-Wcomment] ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.2 2000/10/13 19:51:22 evaleev^ ^ ./common.h:shalf.cc21::451::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' 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]/* 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:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.47 :^1 : ./common.hwarning:: 23'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ shalf.cc:48:1: /* The backtransformation of the DIIS error vectors to the AO basis was notwarning : ^'/*' within block comment [-Wcomment] ./common.h:24:1: warning: /* Started PSI 3 repository'/*' within block comment [-Wcomment] ^ shalf.cc:49:1:/* mathematically right. warning^: '/*' within block comment [-Wcomment] ./common.h:/*25 :^1 : shalf.ccwarning:: 50'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment]/* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:18 evaleev ^/* ^shalf.cc :51./common.h::127:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ /* Changed the default symmetric orthogonalization to the canonical ./common.h^: 28:shalf.cc1::52 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found, ./common.h^: 29:shalf.cc1::53 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 30^: 1shalf.cc:: 54warning:: 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ /* -TDCshalf.cc :^55 :1./common.h:: 32warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ shalf.cc:56:1: /* Revision 1.14 2002/12/22 17:01:14 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ shalf.cc:57:1: warning: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.'/*' within block comment [-Wcomment] ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1/* and a whole bunch of other codes has to be fixed to work with such basis sets.: ^warning : shalf.cc'/*' within block comment [-Wcomment]: 58:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc/* Revision 1.13 2002/11/24 22:52:17 crawdad: 59^: 1:./common.h :warning37: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 18:39:03 evaleev ^ shalf.cc:60/* Merging the gbye-file30 branch into the main trunk.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]38 :1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1/* Added some checks on the lowest eigenvalue of the overlap matrix.: ^warning : '/*' within block comment [-Wcomment]shalf.cc :61/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]40 :1/*: ^warning : '/*' within block comment [-Wcomment]shalf.cc :62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1/* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev: ^warning : shalf.cc'/*' within block comment [-Wcomment]: 63:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: /* Added a version of CSCF that can work with CINTS.warning : ^'/*' within block comment [-Wcomment] shalf.cc:64/* -TDC: 1^: ./common.hwarning:: 43'/*' within block comment [-Wcomment]: 1: /* -Edwarning : ^'/*' 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: 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 scf_iter.cc | sed 's/^scf_iter.o/scf_iter.o scf_iter.d/g' > scf_iter.d '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:125:1: ./common.hwarning:: 149'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.126 :^1 : ./common.hwarning:: 150'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:127:1/* -Daniel: ^warning : '/*' within block comment [-Wcomment]./common.h :151:1: 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] /* ^ /* 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.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]sdot.cc:'/*' within block comment [-Wcomment]/* but avoids problems when accuracy is switched and we have to wipe out density ^ /* Added Unrestricted Kohn-Sham DFT../common.h ^: 86:1: ./common.hwarning:: 63'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning/* Revision 1.7 2000/10/13 19:51:19 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment]/* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. warning: ^'/*' within block comment [-Wcomment] ./common.h/*: 66^: 1:./common.h :warning90: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning/* Revision 1.6 2000/08/23 17:15:16 sbrown: '/*' within block comment [-Wcomment]^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Added portions to separate out the correlation and exchange energy at the ./common.h:^96 :1./common.h:: 69warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: /* end the calculation as well as do the consistency check on the integrated'/*' within block comment [-Wcomment] ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)./common.h :^71 :1./common.h:: 98warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h/*: 72^: 1./common.h:: 99warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: 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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^/* that contains my psi files. ^./common.h :74./common.h::1101:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1:/* calculations. Only done for the RHF case. warning^: '/*' within block comment [-Wcomment] ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.9 1999/11/04 19:24:28 localpsi ./common.h^: 76./common.h:1:: 103warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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:/* 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).1 : ^warning : '/*' within block comment [-Wcomment]./common.h :78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: 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] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again./* ^^ ./common.h./common.h::10781::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.h./common.h::10882::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: warning^: '/*' within block comment [-Wcomment]./common.h :83:1:/* 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] /* ^ ./common.h:111:1: /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use ofwarning : ^'/*' within block comment [-Wcomment] ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,warning : ^'/*' within block comment [-Wcomment] ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* but avoids problems when accuracy is switched and we have to wipe out density: 114^: 1:./common.h :warning86: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ /* matrices. Also added error message and exit if direct rohf singlet is./common.h :115^: 1:./common.h :warning87: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88/* map) This entailed adding a pointer array right after the header in the SCF: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 116:1: warning/* --Joe Kenny: '/*' within block comment [-Wcomment]^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:/* 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 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: 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]/* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: /* incorporated in this code.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 119^: 1:./common.h :warning96: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of/* ^^ ./common.h./common.h::12299::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any/* OH and in case your wondering who localpsi is, it is the superuser on my pc ^^ ./common.h./common.h::123100::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: '/*' within block comment [-Wcomment]^ /*./common.h :^124 :1./common.h:: 102warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^./common.h :103./common.h::1125:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix /* guess at any multplicity in a highspin case, provided enough electrons.^ ^ ./common.h./common.h::104126::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] 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]/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h/* Direct SCF improved: 107^: 1:./common.h :warning129: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 108^: 1:./common.h :warning130: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h/* Revision 1.6 1999/10/22 19:47:17 evaleev: 109^: 1:./common.h :warning131: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).110 :^1 : ./common.hwarning:: 132'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:111/*: 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./common.h::1112:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ /* Changed the default symmetric orthogonalization to the canonical./common.h :113^: 1:./common.h :warning135: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for awarning : ^'/*' within block comment [-Wcomment] ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: /* 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning/* section of file30 that pointed to all of the data for the SCF caclulation.: '/*' within block comment [-Wcomment]^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139/* Functions were added to libfile30 to account for this and they are: 1:^ warning./common.h: :'/*' within block comment [-Wcomment]118 :1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT119 :^1 : ./common.hwarning:: 140'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:120:1: 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:/* 3. Updated and fixed all of the problems associated with my previous1 : ^warning : ./common.h'/*' within block comment [-Wcomment]: 121:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 142:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of/* Revision 1.4 1999/08/11 19:24:53 evaleev ^^ ./common.h./common.h::122143::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.123 :^1 : ./common.hwarning:: 144'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: 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] /* 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 ^ ./common.h:125:1: warning: /* Added some checks on the lowest eigenvalue of the overlap matrix.'/*' within block comment [-Wcomment] ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:/* 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] /* ^ /* Revision 1.2 1999/07/24 18:13:49 crawdad./common.h :^127 :1./common.h:: 149warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment]/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1/* Direct SCF improved: ^warning : ./common.h'/*' within block comment [-Wcomment]: 129:1: /* -Danielwarning : ^'/*' within block comment [-Wcomment] ./common.h:/*151 :^1 :./common.h :warning130: :'/*' within block comment [-Wcomment]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: In file included from shalf.cc:71: 9: 1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ schmit.cc:23:1:/* Revision 1.2 1999/08/17 19:04:18 evaleev warning^: '/*' within block comment [-Wcomment] sdot.cc:10:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ schmit.cc:24:1: /* Changed the default symmetric orthogonalization to the canonicalwarning : ^'/*' within block comment [-Wcomment] sdot.cc:11:1: 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:/* orthogonalization. Now, if near-linear dependencies in the basis are found, warning^: '/*' within block comment [-Wcomment] sdot.cc:/*12 :^1 : schmit.ccwarning:: 26'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^ ^ schmit.cc:sdot.cc27::131::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ schmit.cc:28/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 1^: warningsdot.cc: :'/*' within block comment [-Wcomment]14 :1:/* -Ed warning^: '/*' within block comment [-Wcomment] schmit.cc:29:1: 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 ^ '/*' 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_input.cc | sed 's/^scf_input.o/scf_input.o scf_input.d/g' > scf_input.d 195 warnings generated. 139g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 165 warnings generated. ./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] warnings generated. 139 warningsscf_iter_2.cc/* Revision 1.12 2002/04/03 02:06:01 janssen: 14:^1 : ./common.h:warning49: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: /* Revision 1.2 2002/03/25 02:17:36 janssen'/*' within block comment [-Wcomment] ^ /* ^ ./common.h:51:scf_iter_2.cc1::15 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1/* Get rid of tmpl. Use new naming scheme for libipv1 includes.: ^warning : '/*' within block comment [-Wcomment]scf_iter_2.cc :16:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h/* ^^ ./common.hscf_iter_2.cc::5317::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ scf_iter_2.cc/* Revision 1.10 2001/06/29 20:39:27 evaleev: 18^: 1:./common.h :warning55: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ scf_iter_2.cc:19:1: warning: '/*' within block comment [-Wcomment]/* Modified cscf to use libpsio to store supermatrix files. ^/* ^./common.h :56scf_iter_2.cc::120:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:57:1: 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]/* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ scf_iter_2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: 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] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be./common.h :^61 :1:scf_iter_2.cc :warning24: :'/*' 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ scf_iter_2.cc:25:1: warning/* Added Unrestricted Kohn-Sham DFT.: '/*' within block comment [-Wcomment]^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment] ^ scf_iter_2.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ scf_iter_2.cc:27:1: 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* ^^ scf_iter_2.cc./common.h::2867::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ scf_iter_2.cc:29:1: warning: /* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment] ^ ./common.h:68:1: 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 portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: /* Added a version of CSCF that can work with CINTS. ^warning : '/*' within block comment [-Wcomment]scf_iter_2.cc :31:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* 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: In file included from schmit.cc:36In file included from : ./common.h:10sdot.cc::125:: warning./common.h: :'/*' within block comment [-Wcomment]10 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad./common.h :^11 :1: warning./common.h: '/*' within block comment [-Wcomment]: 11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:/* Major mods based on merge with stable psi-3-2-1 release. Note that this12 :1^: warning./common.h: :'/*' within block comment [-Wcomment]12 :1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:/* version has not been fully tested and some scf-optn test cases do not run13 :^1 : ./common.hwarning:: 13'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ /* correctly beccause of changes in mid-March 2004 to optking../common.h :^14 :1./common.h:: 14warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* -TDC./common.h :^15 :1./common.h:: 15warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ /*./common.h :^16 :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 ^ /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ./common.h^: 17:./common.h1::17 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in^ ^./common.h :18./common.h::118:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases/* AO basis, to avoid difficulties of transforming between MO and AO bases ^^ ./common.h./common.h::1919::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* when linear dependencies are present./* when linear dependencies are present. ^^ ./common.h./common.h::2020::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.h./common.h::2121::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ^ ./common.h:./common.h22::221::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ./common.h^: 23:./common.h1::23 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ /* The backtransformation of the DIIS error vectors to the AO basis was not./common.h :^24 :1./common.h:: 24warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ /* mathematically right../common.h :^25 :1./common.h:: 25warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ /* -TDC and EFV./common.h :^26 :1./common.h:: 26warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ /*./common.h :^27 :./common.h1::27 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ /* Revision 1.15 2003/08/17 22:57:37 crawdad./common.h :^28 :1./common.h:: 28warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* Removing libfile30 from the repository. I believe that all code reference./common.h :29^: 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:/* to the library have also been properly removed. The current version30 :^1 : ./common.hwarning:: 30'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:/* passes all test cases on my systems.31 :^1 : ./common.hwarning:: 31'/*' within block comment [-Wcomment]: 1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:32/* -TDC: 1^: ./common.hwarning:: 32'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:/*33 :^1 : ./common.hwarning:: 33'/*' within block comment [-Wcomment]: 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] /* 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:/* 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 1.13 2002/11/24 22:52:17 crawdad: 36^: 1./common.h:: 37warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:/* Merging the gbye-file30 branch into the main trunk.37 :^1 :./common.h :warning38: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:/* Merging the gbye-file30 branch into the main trunk.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 38:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 40:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad./common.h :^40 :1./common.h:: 41warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ /* Removal of mxcoef stuff for chkpt runs. ./common.h^: 41:./common.h1::42 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43/* Removal of mxcoef stuff for chkpt runs.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]42 :1:/* warning^: '/*' within block comment [-Wcomment]./common.h :44:1/* -TDC: ^warning : ./common.h'/*' within block comment [-Wcomment]: 43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad44 :^1 : ./common.hwarning:: 45'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h/* Minor fixes related to libchkpt conversion.: 45^: 1:./common.h :warning46: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h/* Minor fixes related to libchkpt conversion.: 47^: 1:./common.h :warning46: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:48/* -TDC: 1^: warning./common.h: :'/*' within block comment [-Wcomment]47 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.12 2002/04/03 02:06:01 janssen48 :^1 :./common.h :warning49: :1: scf_iter.cc:9'/*' within block comment [-Wcomment]: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] /* Revision 1.10 2004/05/03 04:32:40 crawdad ^ scf_iter.cc:10/* Finish changes to use new include paths for libraries.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]50 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: 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] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ /* libciomr.h -> libciomr/libciomr.h scf_iter.cc^: 12:./common.h1::53 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: 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] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ /* -TDC ./common.h^: 55:scf_iter.cc1::14 :1warning:: '/*' within block comment [-Wcomment]warning /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* /*^ ^./common.h :57scf_iter.cc::115:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^/* Revision 1.9.8.2 2004/04/21 15:45:07 evaleev ^./common.h :58scf_iter.cc::116:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ./common.h^: 59:scf_iter.cc1::17 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^/* AO basis, to avoid difficulties of transforming between MO and AO bases ^./common.h :60scf_iter.cc::118:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:61:1: warning: /* when linear dependencies are present.'/*' within block comment [-Wcomment] ^ scf_iter.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown/* ^^ ./common.hscf_iter.cc::6220::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:/* Revision 1.9.8.1 2004/04/06 21:29:05 crawdad63 :^1 : scf_iter.ccwarning:: 21'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^/* Revision 1.7 2000/10/13 19:51:19 evaleev ^scf_iter.cc :22./common.h::165:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ scf_iter.cc:23:1: /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.warning : ^'/*' within block comment [-Wcomment] ./common.h:66:1: /* mathematically right.warning : '/*' within block comment [-Wcomment]^ /*scf_iter.cc :^24 :1./common.h:: 67warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ scf_iter.cc:25:1: warning: /* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment] ^ /* ./common.h^: 68scf_iter.cc::126:: 1warning:: '/*' within block comment [-Wcomment]warning : In file included from g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 scf_iter_2.cc:36: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdadg++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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]./common.h:11: 1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^/* and a whole bunch of other codes has to be fixed to work with such basis sets. ./common.h^: 12:1: warning./common.h: :'/*' within block comment [-Wcomment]141 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning/* version has not been fully tested and some scf-optn test cases do not run: '/*' within block comment [-Wcomment]^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: 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:/* 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 : ./common.h'/*' within block comment [-Wcomment]: 16:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17/* Revision 1.3 1999/08/11 18:39:03 evaleev: 1^: ./common.hwarning:: 146'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h/* Added some checks on the lowest eigenvalue of the overlap matrix.: 18^: 1:./common.h :warning147: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: 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]/* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment]/* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^./common.h :151./common.h::122:: 1warning:: '/*' within block comment [-Wcomment]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] rotate_vector.cc/* Added portions to separate out the correlation and exchange energy at the: 9^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ /* Revision 1.2 1999/08/17 19:04:17 evaleev./common.h :^70 :1: warning: '/*' within block comment [-Wcomment]rotate_vector.cc :10:1:/* density. warning^: '/*' within block comment [-Wcomment] ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1/* Changed the default symmetric orthogonalization to the canonical: ^warning : '/*' within block comment [-Wcomment]rotate_vector.cc :11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rotate_vector.cc:12:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rotate_vector.cc:13:1/* calculations. Only done for the RHF case.: ^warning : '/*' within block comment [-Wcomment]./common.h :75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning ^: '/*' within block comment [-Wcomment] rotate_vector.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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/* 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). ^^ rotate_vector.cc./common.h::1678::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: 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/* Revision 1.3 2000/06/02 13:32:14 kenny: 1^: warning./common.h: :'/*' within block comment [-Wcomment]80 :1:/* warning^: '/*' within block comment [-Wcomment] rotate_vector.cc:18/*: 1^: ./common.hwarning:: 81'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82/* 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] /* Added a version of CSCF that can work with CINTS./* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^^ rotate_vector.cc./common.h::2083::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -Ed ^ /* 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] /* ^ 195 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 packit_o.cc | sed 's/^packit_o.o/packit_o.o packit_o.d/g' > packit_o.d 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: warningIn file included from rotate_vector.cc: '/*' within block comment [-Wcomment] :/*25 ^: ./common.hrdtwo.cc::16:101:: warning1: '/*' within block comment [-Wcomment]: warning/* Revision 1.4 2002/12/06 15:50:32 crawdad: ^ rdtwo.cc:17'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^^ rdtwo.cc:18: 1./common.h:: warning11: :1:rdone.cc:9'/*' within block comment [-Wcomment]: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]/* Revision 1.6 2002/12/06 15:50:32 crawdad ^ rdone.cc:10:1: 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/* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as: 1^: warning: rdone.cc'/*' within block comment [-Wcomment]: 11:1: 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] /* necessary. This is new for the PSI3 execution driver. ^ rdone.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFT rdone.cc^: 13:scf_iter.cc1::31 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ rdone.cc:14:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ scf_iter.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen /*^ ^ rdone.cc:scf_iter.cc15::331::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/07/06 20:04:02 sbrown ^ /* Finish changes to use new include paths for libraries. scf_iter.cc^: 34:rdone.cc1::16 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:17:1: 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] /* Revision 1.4 2002/03/06 22:44:41 sherrill ^ /* calculations.rdone.cc :^18 :1scf_iter.cc:: 36warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Add new keyword orthog_only = true to just orthogonalize orbitals and do ^ rdone.cc:19:1:/* Revision 1.6 2000/07/05 21:47:31 sbrown warning^: '/*' within block comment [-Wcomment]scf_iter.cc :38:1: warning/* nothing else.: '/*' within block comment [-Wcomment]^ rdone.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:21:1/* Enabled the code to export the SCF eigenvector to CINTS when doing DFT.: ^warning : '/*' within block comment [-Wcomment]scf_iter.cc :39:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.3 2001/06/21 21:00:37 crawdadscf_iter.cc :^40 :1rdone.cc:: 22warning:: 1'/*' within block comment [-Wcomment]: 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] /* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only /* .^ ^ rdone.cc:scf_iter.cc23::421::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:43:1: warning: '/*' within block comment [-Wcomment] /* read and write one-electron quantities and to more explicitly use the libpsio ^ rdone.cc:/* Revision 1.4 2000/06/27 21:08:11 evaleev24 :^1 : scf_iter.ccwarning:: 44'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Fixed a minor string manipulation problem in scf_input.c/* structure to allow multiple quantities in a single one-electron IWL file. ^^ scf_iter.ccrdone.cc::4525::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ scf_iter.cc:46:1: 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] /* Revision 1.3 2000/06/26 19:04:12 sbrown ^ scf_iter.cc:47:1: warning: /* now handled in libfile30. The argument lists for these functions have ^ rdone.cc:27:1: warning: '/*' within block comment [-Wcomment] '/*' 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] /* necessary. This is new for the PSI3 execution driver. ^ rdtwo.cc/* codes that are affected.: 19^: 1:rdone.cc :warning29: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* -TDC ^ /* -TDCrdtwo.cc :^20 :1rdone.cc:: 30warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ /*rdtwo.cc :^21 :1rdone.cc:: 31warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/04/03 02:06:01 janssen ^ rdtwo.cc/* Revision 1.2 2000/10/13 19:51:21 evaleev: 22^: 1:rdone.cc :warning32: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ rdtwo.cc:23:1: warning: '/*' within block comment [-Wcomment] /*/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^^ rdtwo.ccrdone.cc::2433::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ rdone.cc:34:1: warning/* Revision 1.2 2002/03/25 02:17:36 janssen: '/*' within block comment [-Wcomment]^ rdtwo.cc:25:1: 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] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ rdtwo.cc:26:/* Started PSI 3 repository1 :^ warning: rdone.cc'/*' within block comment [-Wcomment]: 36:1/*: ^warning : rdtwo.cc'/*' within block comment [-Wcomment]: 27:/*1 :^ warning: rdone.cc'/*' within block comment [-Wcomment]: 37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ rdtwo.cc:28/* Revision 1.3 1999/11/02 18:10:14 evaleev: 1^: warningrdone.cc: :'/*' within block comment [-Wcomment]38 :1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdtwo.cc/* Direct SCF improved: 29^: 1:rdone.cc :warning39: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ rdtwo.cc/*: 30^: 1rdone.cc:: 40warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/02 23:55:59 localpsi ^ /* Revision 1.2 1999/08/17 19:04:16 evaleevrdtwo.cc :^31 :1rdone.cc:: 41warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ /* Changed the default symmetric orthogonalization to the canonicalrdtwo.cc :^32 :1rdone.cc:: 42warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ rdtwo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdone.cc:43:1: /* 1. Added the capability to do UHF. All of the features available with thewarning : ^'/*' within block comment [-Wcomment] rdtwo.cc:34:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* other refrences have been added for UHF. ^^ rdone.ccrdtwo.cc::4435::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ rdtwo.cc:36:1: 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] /* 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdone.cc:46:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdone.cc:47:1: 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdone.cc:48:1:/* Functions were added to libfile30 to account for this and they are warning^: '/*' within block comment [-Wcomment]rdtwo.cc :40/*: 1^: warningrdone.cc: :'/*' within block comment [-Wcomment]49 :1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ rdtwo.cc:41:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^/* rdone.cc^: 50rdtwo.cc::142:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdone.cc:51:/* 3. Updated and fixed all of the problems associated with my previous1 :^ warning: rdtwo.cc'/*' within block comment [-Wcomment]: 43:1/* -Ed: ^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 ^ 151 warnings generated. In file included from packit_o.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdadscf_input.cc :^7 packit_o.cc: :10./common.h:1:: 10warning:: '/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ scf_iter.cc:48:1:/* Revision 1.16 2004/05/03 04:32:40 crawdad warning^: '/*' within block comment [-Wcomment] /* ^ ./common.h:scf_iter.cc11::491::1 :warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ scf_iter.cc:50:1/* Major mods based on merge with stable psi-3-2-1 release. Note that this: ^warning : '/*' within block comment [-Wcomment] ./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: /* 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).'/*' within block comment [-Wcomment] ^ scf_iter.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ /* correctly beccause of changes in mid-March 2004 to optking.scf_iter.cc :^52 :1./common.h:: 14warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:/* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev1 :^ warning: scf_iter.cc'/*' within block comment [-Wcomment]: 53:1/*: ^warning : ./common.h'/*' within block comment [-Wcomment]: 16:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ scf_iter.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev /*^ ^ ./common.hscf_iter.cc::1755::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/04 19:24:31 localpsi ^ scf_iter.cc:56:1:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in warning^: '/*' within block comment [-Wcomment] ./common.h:18:1: 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/* 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. ^/* in G94 and also fixed restarting so that if you have different wavefuntions, ./common.h^: 20:scf_iter.cc1::58 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ scf_iter.cc:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad59 :^1 :./common.h :warning22: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ scf_iter.cc:60:1: warning/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: '/*' within block comment [-Wcomment]^ /*./common.h :^23 :1scf_iter.cc:: 61warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/02 23:56:00 localpsi ^ /* The backtransformation of the DIIS error vectors to the AO basis was notscf_iter.cc :^62 :1./common.h:: 24warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: 1^: warningscf_iter.cc: :'/*' within block comment [-Wcomment]63 :1: warning: /* -TDC and EFV'/*' within block comment [-Wcomment] ^ /* ./common.h^: 26:scf_iter.cc1::64 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:/* 1. Added the capability to do UHF. All of the features available with the ^ scf_iter.cc:65:1:27 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ scf_iter.cc/* Revision 1.15 2003/08/17 22:57:37 crawdad: 66^: 1: ./common.hwarning:: 28'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] scf_iter.cc:67:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: ^warning : '/*' within block comment [-Wcomment]scf_iter.cc :68:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: /* map) This entailed adding a pointer array right after the header in the SCFwarning : ^'/*' within block comment [-Wcomment] scf_iter.cc:69:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^/* section of file30 that pointed to all of the data for the SCF caclulation. ./common.h^: 32scf_iter.cc::170:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ scf_iter.cc:71/* Revision 1.14 2002/12/22 17:01:14 evaleev: 1^: warning./common.h: :'/*' within block comment [-Wcomment]34 :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/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: ^warning : '/*' within block comment [-Wcomment]./common.h :35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1:/* 3. Updated and fixed all of the problems associated with my previous warning^: '/*' within block comment [-Wcomment] scf_iter.cc:74:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ scf_iter.cc:75:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* occupation. The keword REFERENCE and MULTP can now be used to indicate any./common.h :^39 :scf_iter.cc1::76 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ scf_iter.cc/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: 77^: 1:./common.h :warning41: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ /* ROHF calculation) This code was moved to occ_fun.c. The code can also./common.h :^42 :1scf_iter.cc:: 78warning:: 1'/*' within block comment [-Wcomment]: warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44/* guess at any multplicity in a highspin case, provided enough electrons.: 1^: warningscf_iter.cc: :'/*' within block comment [-Wcomment]79 :1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad80 :^1 : ./common.hwarning:: 45'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/22 19:47:19 evaleev ^ scf_iter.cc:81:/* Minor fixes related to libchkpt conversion.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).1 :^ warning: scf_iter.cc'/*' within block comment [-Wcomment]: 82:/*1 :^ ./common.h:48:1: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ scf_iter.cc:83:1: warning/* Revision 1.12 2002/04/03 02:06:01 janssen: '/*' within block comment [-Wcomment]^ ./common.h:49:1: 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] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* /* Modified the location of nmo in mconst array in file 30.^ ^ ./common.h:scf_iter.cc51::851::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:86:1: /* Revision 1.11 2002/03/25 02:51:57 janssenwarning : ^'/*' within block comment [-Wcomment] ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:17 evaleev ^ scf_iter.cc:87:1/* libciomr.h -> libciomr/libciomr.h: ^warning : ./common.h'/*' within block comment [-Wcomment]: 53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1:/* Changed the default symmetric orthogonalization to the canonical warning^: '/*' within block comment [-Wcomment] scf_iter.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ scf_iter.cc:89:1: 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:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1 :^ warning: scf_iter.cc'/*' within block comment [-Wcomment]: 90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: 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] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* /* The program prints out a warning if near-linear dependencies are found. TRANSQT^ ^./common.h :scf_iter.cc61::931::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning/* and a whole bunch of other codes have to be fixed to work with such basis sets.: '/*' within block comment [-Wcomment]^ scf_iter.cc:94:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. /*^ ^./common.h :scf_iter.cc63::951::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: 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]/* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: 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 ^ /* 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] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE asIn file included from ^rdtwo.cc :76: ./common.h:10:packit_o.cc1::11 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ /* necessary. This is new for the PSI3 execution driver. ^./common.h :11packit_o.cc::112:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ packit_o.cc:13:1: warning: '/*' within block comment [-Wcomment] /*/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^^ packit_o.cc./common.h::1412::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/29 20:39:29 evaleev ^ packit_o.cc:15:1: warning/* version has not been fully tested and some scf-optn test cases do not run: '/*' within block comment [-Wcomment]^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ packit_o.cc:16:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. /*^ ^ ./common.h:packit_o.cc14::171::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning/* Revision 1.2 2000/06/22 22:15:01 evaleev: '/*' within block comment [-Wcomment]^ /*packit_o.cc :^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] /* 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in /*^ ^./common.h :packit_o.cc18::201::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ packit_o.cc:/* AO basis, to avoid difficulties of transforming between MO and AO bases21 :^1 : ./common.hwarning:: 19'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ packit_o.cc:22:1: /* when linear dependencies are present.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 20^: 1:packit_o.cc :warning23: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 23:55:59 localpsi ^ packit_o.cc:24:1: 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] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ packit_o.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect./* ^^ ./common.hpackit_o.cc::2326::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not/* 1. Added the capability to do UHF. All of the features available with the ^^ ./common.hpackit_o.cc::2427::11:: warningwarning: : '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h'/*' within block comment [-Wcomment]: 25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV/* other refrences have been added for UHF. ^^ ./common.hpackit_o.cc::2628::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.hpackit_o.cc::2729::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: ^warning : '/*' within block comment [-Wcomment]packit_o.cc :30:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1/* map) This entailed adding a pointer array right after the header in the SCF: ^warning : packit_o.cc'/*' within block comment [-Wcomment]: 31:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:/* section of file30 that pointed to all of the data for the SCF caclulation.1 :^ warning: packit_o.cc'/*' within block comment [-Wcomment]: 32:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^/* -TDC packit_o.cc^: 33./common.h::132:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h/* incorporated in this code.: 33^: 1:packit_o.cc :warning34: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:/* Revision 1.14 2002/12/22 17:01:14 evaleev35 :^1 : ./common.hwarning:: 34'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ packit_o.cc:36:1: warning: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.'/*' within block comment [-Wcomment] ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* guessing code. The code no longer uses OPENTYPE to specify the type of: 36^: 1:packit_o.cc :warning37: :'/*' 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]/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_o.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^^ ./common.hpackit_o.cc::3939::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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 ^ packit_o.cc:40:1/* 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] /* guess at any multplicity in a highspin case, provided enough electrons. /* Removal of mxcoef stuff for chkpt runs.^ ^ packit_o.cc:./common.h41::421::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^/* -TDC packit_o.cc^: 42./common.h::143:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1/* Revision 1.3 1999/08/17 19:04:16 evaleev: ^warning : '/*' within block comment [-Wcomment]packit_o.cc :43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: /* Changed the default symmetric orthogonalization to the canonical'/*' within block comment [-Wcomment] ^ packit_o.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: /* orthogonalization. Now, if near-linear dependencies in the basis are found,warning : ^'/*' within block comment [-Wcomment] packit_o.cc:45:/* -TDC1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: In file included from scf_iter.cc:'/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ packit_o.cc:46:1/* Revision 1.12 2002/04/03 02:06:01 janssen: ^warning : '/*' within block comment [-Wcomment] ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ /* Finish changes to use new include paths for libraries.packit_o.cc :^47 :1./common.h:: 50warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_o.cc:48:1: /* Revision 1.11 2002/03/25 02:51:57 janssenwarning : ^'/*' within block comment [-Wcomment] ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: ^warning : '/*' within block comment [-Wcomment] packit_o.cc:/*49 :^1 : ./common.hwarning:: 54'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. ./common.h^: 55:packit_o.cc1::50 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:/* Revision 1.2 1999/07/24 18:13:53 crawdad56 :^1 : packit_o.ccwarning:: 52'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. /* Revision 1.9 2001/01/04 14:13:34 sbrown^ ^packit_o.cc :53./common.h::158:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -Daniel ^ packit_o.cc:54:1: 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: 102: ./common.h:In file included from 10:1rdone.cc:: 56warning: : ./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/* Revision 1.16 2004/05/03 04:32:40 crawdad: 1^: warning: '/*' within block comment [-Wcomment] ./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: /* Major mods based on merge with stable psi-3-2-1 release. Note that thiswarning : ^'/*' within block comment [-Wcomment] ./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: /* version has not been fully tested and some scf-optn test cases do not run'/*' within block comment [-Wcomment] ^ ./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] /* correctly beccause of changes in mid-March 2004 to optking. ^ /* -TDC ./common.h^: 14:./common.h1::15 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC /*^ ^./common.h :15./common.h::116:: 1warning:: '/*' within block comment [-Wcomment]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] /* 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] /* 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:/* when linear dependencies are present.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 20:1: warning: '/*' within block comment [-Wcomment] /* ^ /* when linear dependencies are present../common.h :^21 :./common.h1::20 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1:/* 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] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.'/*' within block comment [-Wcomment] ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning/* The backtransformation of the DIIS error vectors to the AO basis was not: '/*' within block comment [-Wcomment]^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ /* The backtransformation of the DIIS error vectors to the AO basis was not./common.h :^25 :1./common.h:: 24warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:/* mathematically right.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 25:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 27:1: warning/* -TDC and EFV: '/*' within block comment [-Wcomment]^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.15 2003/08/17 22:57:37 crawdad ^^ ./common.h./common.h::2728::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:/* Removing libfile30 from the repository. I believe that all code reference1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 29:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* to the library have also been properly removed. The current version./common.h :^29 :./common.h1::30 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31/* to the library have also been properly removed. The current version: 1^: warning./common.h: :'/*' within block comment [-Wcomment]30 :1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems./* ^^ ./common.h./common.h::3133::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: /* Revision 1.14 2002/12/22 17:01:14 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 34^: 1:./common.h :warning33: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:./common.h35::341::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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./common.h::3735::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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^: 41:./common.h1::39 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:/* Removal of mxcoef stuff for chkpt runs.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: 43^: 1:./common.h :warning41: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' 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/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:/* -TDC45 :^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 :warning46: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 45:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 48:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46/* Revision 1.12 2002/04/03 02:06:01 janssen: 1^: warning./common.h: :'/*' within block comment [-Wcomment]49 :1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Finish changes to use new include paths for libraries../common.h :^48 :1./common.h:: 50warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1/* Revision 1.12 2002/04/03 02:06:01 janssen: ^warning : '/*' within block comment [-Wcomment]./common.h :49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning/* libciomr.h -> libciomr/libciomr.h: '/*' within block comment [-Wcomment]^ /*./common.h :^53 :1./common.h:: 51warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1:/* Revision 1.10 2001/06/29 20:39:27 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files./* ^^ ./common.h./common.h::5654::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: 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] /* Fixed the problem with iconv: The new versions of linux had iconv already/* 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] ./common.h/* 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] 59/* 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] 1/* calculations. Only done for the RHF case.: ^warning : '/*' within block comment [-Wcomment]./common.h :75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] packit_c.cc:12:1: 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 packit_c.cc | sed 's/^packit_c.o/packit_c.o packit_c.d/g' > packit_c.d generated. /* 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: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 /* 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 2000/06/22 22:14:58 evaleev ^ /* ^ ./common.h:77packit_c.cc::148:: 1warning:: '/*' within block comment [-Wcomment]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/* 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_c.cc :50./common.h::178:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ packit_c.cc:51:1:/* Revision 1.3 2000/06/02 13:32:14 kenny warning^: '/*' within block comment [-Wcomment] ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: '/*' within block comment [-Wcomment]^ /*packit_c.cc :^52 :1./common.h:: 82warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ packit_c.cc:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global53 :^1 : ./common.hwarning:: 83'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use ofpackit_c.cc :^54 :./common.h1::84 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^packit_c.cc :55./common.h::185:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^/* but avoids problems when accuracy is switched and we have to wipe out density packit_c.cc^: 56:./common.h1::86 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ packit_c.cc:57:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h/* Revision 1.2 1999/07/24 18:13:52 crawdad: 87^: 1packit_c.cc:: 58warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ /* --Joe Kenny packit_c.cc^: 59:./common.h1::89 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -Daniel/* ^^ packit_c.cc./common.h::6090::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 1^: warning: '/*' within block comment [-Wcomment]./common.h :137:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ./common.h^: 144./common.h::1138:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. /* Revision 1.3 1999/08/11 18:39:03 evaleev^ ^ ./common.h:./common.h139::1461::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ./common.h^: 147:./common.h1::140 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^/* Revision 1.2 1999/07/24 18:13:49 crawdad ^./common.h :141./common.h::1149:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h/* Revision 1.4 1999/08/11 19:24:53 evaleev: 150^: 1:./common.h :warning143: '/*' within block comment [-Wcomment]: 1: warning: /* -Daniel'/*' within block comment [-Wcomment] ^ ./common.h:151:1: 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] /* 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] init_scf.cc:12:1: warning: 182 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 gprgid.cc | sed 's/^gprgid.o/gprgid.o gprgid.d/g' > gprgid.d warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ /* Revision 1.11.4.1 2004/04/06 21:29:05 crawdad./common.h :^50 :1: warning: '/*' within block comment [-Wcomment]init_scf.cc :13/*: 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/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^^ ./common.hinit_scf.cc::5214::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ init_scf.cc/* libciomr.h -> libciomr/libciomr.h: 15^: 1:./common.h :warning53: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /*/* mathematically right. ^^ ./common.hinit_scf.cc::5416::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC and EFV ^ init_scf.cc:17:/* Revision 1.10 2001/06/29 20:39:27 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 55:/*1 :^ warning: init_scf.cc'/*' within block comment [-Wcomment]: 18:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ /* Revision 1.11 2003/08/17 22:57:37 crawdad./common.h :^56 :1init_scf.cc:: 19warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* Revision 1.9 2001/01/04 14:13:34 sbrown init_scf.cc^: 20:./common.h1::58 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ init_scf.cc:21/* Fixed the problem with iconv: The new versions of linux had iconv already: 1: ^warning : '/*' within block comment [-Wcomment]./common.h :59:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ init_scf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* assigned to something else so I changed all references of it to scf_conv. init_scf.cc^: 23:./common.h1::60 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* init_scf.cc^: 24:./common.h1::61 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2003/04/10 20:36:01 crawdad ^ /* Revision 1.8 2000/12/05 19:40:02 sbrowninit_scf.cc :^25 :1./common.h:: 62warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:/* Modifications to cscf to account for *very* large cases. Mainly converted63 :^1 : init_scf.ccwarning:: 26'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* terms to unsigned ints and more carefully computed pk-block sizes to avoid /* Revision 1.7 2000/10/13 19:51:19 evaleev^ ^init_scf.cc :./common.h27::651::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* overflows. ^ init_scf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:29:1: /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 66^: 1init_scf.cc:: 30warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/11/24 22:52:17 crawdad ^ init_scf.cc:31:1: warning: /* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment] ^ ./common.h:68:1: warning: 139 warnings/* Merging the gbye-file30 branch into the main trunk. ^ generated. 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] In file included from /* Revision 1.6 1999/11/11 16:00:38 localpsi packit_c.cc^: 68init_scf.cc: :./common.h65::101::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Fixed minor bug in occupations. STB (11/11/99) ^ init_scf.cc:66/* Revision 1.16 2004/05/03 04:32:40 crawdad: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:/*11 :^1 : init_scf.ccwarning:: 67'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:29 localpsi ^ /* Major mods based on merge with stable psi-3-2-1 release. Note that thisinit_scf.cc :^68 :1./common.h:: 12warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ init_scf.cc/* version has not been fully tested and some scf-optn test cases do not run: 69^: 1:./common.h :warning13: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^/* correctly beccause of changes in mid-March 2004 to optking. ^init_scf.cc :70./common.h::114:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* /* everything works. Also if you specify no DOCC and SOCC and restart, if the^ ^ ./common.h:init_scf.cc16::711::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev /* wavefunctions are different, it will guess again.^ ^ ./common.hinit_scf.cc::1772::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ init_scf.cc:73:1: 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 1999/11/02 18:10:13 evaleev18 :^1 :init_scf.cc :warning74: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ init_scf.cc:75:1: /* AO basis, to avoid difficulties of transforming between MO and AO baseswarning : ^'/*' within block comment [-Wcomment] ./common.h/*:19 :^1 : init_scf.ccwarning:: 76'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:/* Revision 1.3 1999/08/17 19:04:15 evaleev1 :^ warning: init_scf.cc'/*' within block comment [-Wcomment]: 77:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ init_scf.cc:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad78 :^1 : ./common.hwarning:: 22'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ init_scf.cc:79/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]23 :1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^/* Revision 1.4 2000/06/22 22:14:58 evaleev ./common.h:24 :1:^ warning: '/*' within block comment [-Wcomment] ./common.h:77/* mathematically right.: 1^: ./common.hwarning:: 25'/*' within block comment [-Wcomment]: 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] /* 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/* Revision 1.15 2003/08/17 22:57:37 crawdad: 78^: 1:./common.h :warning28: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference /* Revision 1.3 2000/06/02 13:32:14 kenny^ ^./common.h :./common.h29::801::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^/* to the library have also been properly removed. The current version ^./common.h :82./common.h::130:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global1 :^ warning./common.h: :'/*' within block comment [-Wcomment]83 :1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of warning^: '/*' within block comment [-Wcomment]./common.h :84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: 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: /* but avoids problems when accuracy is switched and we have to wipe out density'/*' within block comment [-Wcomment] ^ /*./common.h :^86 :./common.h1::36 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad /* matrices. Also added error message and exit if direct rohf singlet is^ ^ ./common.h:./common.h37::871::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h/* Merging the gbye-file30 branch into the main trunk.: 88^: 1:./common.h :warning38: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ /* -TDC ./common.h^: 89:./common.h1::39 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* ./common.h^: 90:./common.h1::40 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: 91^: 1:./common.h :warning41: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h/* Removal of mxcoef stuff for chkpt runs.: 92^: 1:./common.h :warning42: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:96/* -TDC: 1^: warning./common.h: :'/*' within block comment [-Wcomment]43 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.10 1999/11/11 21:15:13 localpsi44 :^1 : ./common.hwarning:: 97'/*' within block comment [-Wcomment]: 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 form_vec.cc | sed 's/^form_vec.o/form_vec.o form_vec.d/g' > form_vec.d /* Finish changes to use new include paths for libraries./* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ init_scf.cc:./common.h80::501::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: 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/* Revision 1.11 2002/03/25 02:51:57 janssen: '/*' within block comment [-Wcomment]^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h /* longer a square matrix. Had to rework some routines in libfile30, and add some.^ ^./common.h :53init_scf.cc::182:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ /* Revision 1.10 2001/06/29 20:39:27 evaleevinit_scf.cc :^83 :1./common.h:: 55warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. /* and a whole bunch of other codes has to be fixed to work with such basis sets.^ ^ ./common.hinit_scf.cc::5684::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.hinit_scf.cc::5785::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown/* Revision 1.2 1999/08/11 19:24:53 evaleev ^^ ./common.hinit_scf.cc::58:186:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.59 :^1 : init_scf.ccwarning:: 87'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:88:1: 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] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev /*^ ^ init_scf.cc:./common.h89::611::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown/* Added a version of CSCF that can work with CINTS. ^^ ./common.hinit_scf.cc::6290::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -Ed ^ /* 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] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad^ ^ ./common.h:98./common.h::145:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC /* OH and in case your wondering who localpsi is, it is the superuser on my pc^ ^./common.h :./common.h47::1001::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1:/* that contains my psi files. warning^: '/*' within block comment [-Wcomment] ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1/* Revision 1.9 1999/11/04 19:24:28 localpsi: ^warning : '/*' within block comment [-Wcomment]./common.h :103:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment]/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^/* ^./common.h :104./common.h::151:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:/* in G94 and also fixed restarting so that if you have different wavefuntions,52 :^1 : ./common.hwarning:: 105'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /*/* everything works. Also if you specify no DOCC and SOCC and restart, if the ^^ ./common.h./common.h::54106::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev /* wavefunctions are different, it will guess again.^ ^ ./common.h:./common.h55::1071::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.8 1999/11/02 23:55:55 localpsi ^/* ^./common.h :109./common.h::157:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 58:./common.h1::110 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: 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] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:/* other refrences have been added for UHF.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 113:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 61:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1/* Added Unrestricted Kohn-Sham DFT.: ^warning : '/*' within block comment [-Wcomment]./common.h :63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: /* map) This entailed adding a pointer array right after the header in the SCF'/*' within block comment [-Wcomment] ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: 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/* Functions were added to libfile30 to account for this and they are: ^warning : '/*' within block comment [-Wcomment]./common.h :118/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]67 :1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: /* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment] ^ /*./common.h :^68: 1:./common.h :warning120: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the /* 3. Updated and fixed all of the problems associated with my previous^ ^ ./common.h:./common.h69::1211::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of/* end the calculation as well as do the consistency check on the integrated ^^ ./common.h./common.h::12270::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /*/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^^ ./common.h./common.h::72123::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: ^warning : ./common.h'/*' within block comment [-Wcomment]: 124:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:/* 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] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. /*^ ^ ./common.h:./common.h126::761::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment]/* 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] /* 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: /* Revision 1.6 1999/10/22 19:47:17 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:/*131 :^1 : ./common.hwarning:: 79'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). /* Revision 1.3 2000/06/02 13:32:14 kenny^ ^ ./common.h:./common.h132::801::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* /*^ ^ ./common.h:./common.h133::811::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: /* Revision 1.5 1999/08/17 19:04:13 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:134:1: 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] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1:/* 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] /* section of file30 that pointed to all of the data for the SCF caclulation. ^/* 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:^117 :1:./common.h :78warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: 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] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1/* incorporated in this code.: ^warning : '/*' within block comment [-Wcomment]./common.h :119/*:1: ^warning : '/*' within block comment [-Wcomment]./common.h :81:/*1: ^warning : '/*' within block comment [-Wcomment]./common.h :120:/*1 :^ warning./common.h: :'/*' within block comment [-Wcomment]82 :1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few globalwarning : ^'/*' within block comment [-Wcomment] ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,'/*' within block comment [-Wcomment] ^ ./common.h:85:1: 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: 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] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:/* attempted since it doesn't work.126 :^1 : ./common.hwarning:: 88'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:127:1:/* --Joe Kenny warning^: '/*' within block comment [-Wcomment] ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.7 1999/11/02 18:10:12 evaleev ^./common.h :90./common.h::1128:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h/* Revision 1.2 2000/03/28 15:45:31 evaleev: 129^: 1:./common.h :warning91: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1:/* Revision 1.6 1999/10/22 19:47:17 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:/*131 :^1 : ./common.hwarning:: 96'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). /* Revision 1.10 1999/11/11 21:15:13 localpsi^ ^ ./common.h:./common.h132::971::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ /* Revision 1.5 1999/08/17 19:04:13 evaleev ./common.h^: 98:./common.h1::134 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ /* that contains my psi files../common.h :^136 :1./common.h:: 101warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: /* Revision 1.9 1999/11/04 19:24:28 localpsi'/*' within block comment [-Wcomment] ^ ./common.h:103:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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: /* wavefunctions are different, it will guess again.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 107^: 1:./common.h :warning142: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning/* Revision 1.8 1999/11/02 23:55:55 localpsi: '/*' within block comment [-Wcomment]^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 144:./common.h1::110 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* ./common.h:^145 :1./common.h:: 111warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: 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] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147/* other refrences have been added for UHF.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]113 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :148/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]114 :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] /* 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel/* map) This entailed adding a pointer array right after the header in the SCF ^^ ./common.h./common.h::151116::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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:gprgid.cc146::1:9 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1:/* Revision 1.2 1999/08/17 19:04:15 evaleev warning : ^'/*' within block comment [-Wcomment] /* ^ gprgid.cc./common.h::10148::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:/* Changed the default symmetric orthogonalization to the canonical149 :^1 : warninggprgid.cc: :'/*' within block comment [-Wcomment]11 :1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:/* orthogonalization. Now, if near-linear dependencies in the basis are found,150 :^1 : gprgid.ccwarning:: 12'/*' within block comment [-Wcomment]: 1: warning: /* -Daniel'/*' within block comment [-Wcomment] ^ ./common.h:151:1: 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: 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]151 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 formgo.cc | sed 's/^formgo.o/formgo.o formgo.d/g' > formgo.d '/*' 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:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global99:1: warning: ^'/*' within block comment [-Wcomment] ./common.h:83:1: 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ /* that contains my psi files../common.h :^84 :./common.h1::101 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1:/* Revision 1.9 1999/11/04 19:24:28 localpsi warning^: '/*' within block comment [-Wcomment] ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: warning^: '/*' within block comment [-Wcomment]./common.h :104:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: /* 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] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^/* everything works. Also if you specify no DOCC and SOCC and restart, if the ./common.h^: 89./common.h::1106:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning/* Revision 1.2 2000/03/28 15:45:31 evaleev: '/*' within block comment [-Wcomment]^ /*./common.h :^91 :1./common.h:: 108warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* Revision 1.8 1999/11/02 23:55:55 localpsi./common.h :^92 :./common.h1::109 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110/* 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] ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1:/* 1. Added the capability to do UHF. All of the features available with the warning^: '/*' within block comment [-Wcomment] ./common.h:/*112 :^1 : ./common.hwarning:: 99'/*' 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc/* ^^ ./common.h./common.h::100114::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a'/*' within block comment [-Wcomment] ^ /* ./common.h^: 115:./common.h1::102 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:/* map) This entailed adding a pointer array right after the header in the SCF103 :^1 :./common.h :warning116: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] 193 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 formgc.cc | sed 's/^formgc.o/formgc.o formgc.d/g' > formgc.d /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ /* section of file30 that pointed to all of the data for the SCF caclulation. ./common.h:^104 :1: warning: '/*' within block comment [-Wcomment]./common.h :117:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:/* Functions were added to libfile30 to account for this and they are105 :^1 : ./common.hwarning:: 118'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119/* everything works. Also if you specify no DOCC and SOCC and restart, if the: 1^: warning./common.h: :'/*' within block comment [-Wcomment]106 :1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /*/* 3. Updated and fixed all of the problems associated with my previous ^^ ./common.h./common.h::108121::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1/* 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] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: /* occupation. The keword REFERENCE and MULTP can now be used to indicate anywarning : '/*' within block comment [-Wcomment]^ ./common.h/*: 123^: 1:./common.h :warning111: :'/*' 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:124/* 1. Added the capability to do UHF. All of the features available with the: 1^: warning./common.h: :'/*' within block comment [-Wcomment]112 :1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. /* ROHF calculation) This code was moved to occ_fun.c. The code can also^ ^./common.h :113./common.h::1125:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:114:1: 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]/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^/* ./common.h^: 115:./common.h1:: 127warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:/* map) This entailed adding a pointer array right after the header in the SCF128 :^1 : ./common.hwarning:: 116'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* section of file30 that pointed to all of the data for the SCF caclulation.130 :^1 : ./common.hwarning:: 117'/*' within block comment [-Wcomment]: 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]/* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^/* incorporated in this code. ^./common.h :132./common.h::1119:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* ./common.h^: 133./common.h::1120:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: /* 3. Updated and fixed all of the problems associated with my previouswarning : ^'/*' 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 /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:'/*' within block comment [-Wcomment]60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h/* Revision 1.8 2000/12/05 19:40:02 sbrown: 135^: 1./common.h:: 62warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:/* orthogonalization. Now, if near-linear dependencies in the basis are found,1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 136:1/*: ^warning : ./common.h'/*' within block comment [-Wcomment]: 64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ./common.h./common.h::65137::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:/* 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: /* end the calculation as well as do the consistency check on the integratedwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 70^: 1:./common.h :warning142: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev /*^ ^ ./common.h./common.h::14372::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: 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/* Enabling cscf to send over just the occupied SCF eigenvector for DFT: 145^: 1./common.h:: 74warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h/* calculations. Only done for the RHF case.: 146^: 1./common.h:: 75warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h: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] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^/* ^./common.h :./common.h77::1481::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] /* 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.^ ^ ./common.h./common.h::78150::1: warning: '/*' within block comment [-Wcomment] 1: /* -Danielwarning : ^ form_vec.cc./common.h::12112::11:: warning: '/*' within block comment [-Wcomment] 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] /* Revision 1.8.8.1 2004/04/10 19:41:32 crawdad ^ form_vec.cc:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any13 :^1 : ./common.hwarning:: 123'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ form_vec.cc/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: 14^: 1:./common.h :warning124: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ form_vec.cc/* ROHF calculation) This code was moved to occ_fun.c. The code can also: 15^: 1:./common.h :warning125: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ form_vec.cc/* guess at any multplicity in a highspin case, provided enough electrons.: 16^: 1:./common.h :warning126: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: 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] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^/* -TDC ^./common.h :form_vec.cc128::181::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* Direct SCF improvedform_vec.cc :^19 :1./common.h:: 129warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:/* Revision 1.8 2002/04/03 02:06:01 janssen1 :^ warning: form_vec.cc'/*' within block comment [-Wcomment]: 20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1:/* Finish changes to use new include paths for libraries. warning^: '/*' within block comment [-Wcomment] form_vec.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:22:1/* 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] /* ^/* Revision 1.7 2002/03/25 02:51:57 janssen ./common.h^: 133:form_vec.cc1::23: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h /* Revision 1.5 1999/08/17 19:04:13 evaleev^ ^ form_vec.cc:./common.h24::1341::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135/* Revision 1.6 2000/10/13 19:51:20 evaleev: 1^: warningform_vec.cc: :'/*' within block comment [-Wcomment]26 :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]/* 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:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 137:1: 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] /* 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] ./common.h/* longer a square matrix. Had to rework some routines in libfile30, and add some.: 151:^1 : warning: '/*' within block comment [-Wcomment]./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. ^formgo.cc:9 :1: warning: '/*' within block comment [-Wcomment]./common.h: 101:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ /* ^formgo.cc :./common.h10::1102: :warning: 1'/*' within block comment [-Wcomment] : /* Started PSI 3 repositorywarning : '/*' within block comment [-Wcomment]^ formgo.cc/* Revision 1.9 1999/11/04 19:24:28 localpsi :^ 11./common.h::1:103 warning:: '/*' within block comment [-Wcomment]1 /*: warning^: '/*' within block comment [-Wcomment] formgo.cc:12/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: ^1 ./common.h:: warning104: '/*' within block comment [-Wcomment]: 1:/* Revision 1.4 1999/11/17 19:40:46 evaleev warning: ^'/*' within block comment [-Wcomment] formgo.cc:/* in G94 and also fixed restarting so that if you have different wavefuntions,13 :1^: warning: '/*' within block comment [-Wcomment]./common.h :105:1: warning/* Made all the adjustments necessary to have direct UHF working. Still doesn't work though..: '/*' 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: 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: 1: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for awarning : '/*' within block comment [-Wcomment]^ formgo.cc:22:1: 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/* map) This entailed adding a pointer array right after the header in the SCF: 1^: warningformgo.cc: :'/*' within block comment [-Wcomment]23 :1/*: ^warning : ./common.h'/*' within block comment [-Wcomment]: 82:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ formgo.cc:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global24 :^1 : ./common.hwarning:: 83'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ formgo.cc/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 25^: 1./common.h:: 84warning:1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ formgo.cc:26:1: warning: '/*' within block comment [-Wcomment]/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^/* ./common.h^: 85:formgo.cc1::27 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density/* 3. Updated and fixed all of the problems associated with my previous ^^ ./common.hformgo.cc::8628::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is /* guessing code. The code no longer uses OPENTYPE to specify the type of^ ^ ./common.h:formgo.cc87::291::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: /* occupation. The keword REFERENCE and MULTP can now be used to indicate any'/*' within block comment [-Wcomment] ^ formgo.cc:30/* --Joe Kenny: 1^: ./common.hwarning:: 89'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: 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]/* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ formgo.cc:/* Increased the MAX_BASIS and MAXIOFF to 409632 :^1 : ./common.hwarning:: 92'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: /* guess at any multplicity in a highspin case, provided enough electrons.'/*' within block comment [-Wcomment] ^ formgo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi/* ^^ ./common.hformgo.cc::9734::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgo.cc:35:1:/* 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:99:1: /* Changed the default symmetric orthogonalization to the canonicalwarning : ^'/*' within block comment [-Wcomment] formgo.cc:36:1: 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: /* orthogonalization. Now, if near-linear dependencies in the basis are found,warning : ^'/*' within block comment [-Wcomment] formgo.cc:37:1: warning: /* that contains my psi files.'/*' within block comment [-Wcomment] ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1 :^ warning: formgo.cc'/*' within block comment [-Wcomment]: 38:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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: /* wavefunctions are different, it will guess again.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 107^: 1:formgo.cc :warning43: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgo.cc:44:1/* Revision 1.8 1999/11/02 23:55:55 localpsi: ^warning : '/*' within block comment [-Wcomment]./common.h :109:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* 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] warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:/* 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] /* ^ ./common.h:133:1: 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] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: /* Changed the default symmetric orthogonalization to the canonicalwarning : ^'/*' within block comment [-Wcomment] ./common.h:135:1: 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]/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: /* incorporated in this code.warning : ^'/*' within block comment [-Wcomment] ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: /* 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning : ^'/*' within block comment [-Wcomment] ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: 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/* ROHF calculation) This code was moved to occ_fun.c. The code can also: 142^: 1:./common.h :warning125: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: 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]/* 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] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^/* ^./common.h :128./common.h::1145:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1/* Revision 1.3 1999/08/11 18:39:03 evaleev: ^warning : ./common.h'/*' within block comment [-Wcomment]: 146:/*1 :^ warning./common.h: :'/*' within block comment [-Wcomment]130 :1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix./* Revision 1.6 1999/10/22 19:47:17 evaleev ^^ 157188/* Enabling cscf to send over just the occupied SCF eigenvector for DFT./common.h :^147 :1: warning: '/*' within block comment [-Wcomment] form_vec.cc/* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] :30:1: warning: /* Revision 1.2 1999/07/24 18:13:49 crawdad'/*' within block comment [-Wcomment] ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ form_vec.cc:31:1: warning: '/*' within block comment [-Wcomment] /*/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^^ form_vec.cc./common.h::32150::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1/* Revision 1.4 2000/07/06 21:06:05 sbrown: ^warning : '/*' within block comment [-Wcomment]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 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 ^ /* 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: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] warnings generated. /* 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 ^ 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] In file included from formgo.cc:51: ./common.h:10:1: warning158: warning'/*' within block comment [-Wcomment]s 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] 185 warnings generated. In file included from In file included from formgc.cc:form_vec.cc31:: 61./common.h: :./common.h10::101::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^/* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:./common.h1::11 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ /* Major mods based on merge with stable psi-3-2-1 release. Note that this ./common.h^: 12:./common.h1::12 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ /* version has not been fully tested and some scf-optn test cases do not run ./common.h^: 13:./common.h1::13 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. /* correctly beccause of changes in mid-March 2004 to optking.^ ^ ./common.h:./common.h14::141::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC/* -TDC ^^ ./common.h./common.h::1515::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.h./common.h::1616:1:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev./common.h :^17 :1./common.h:: 17warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] ./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/* AO basis, to avoid difficulties of transforming between MO and AO bases: '/*' within block comment [-Wcomment]^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning/* when linear dependencies are present.: '/*' within block comment [-Wcomment]^ ./common.h/*: 20^: 1./common.h:: 21warning:: 1'/*' within block comment [-Wcomment]: 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/* 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1/* 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 ^ ./common.h:24:1/* The backtransformation of the DIIS error vectors to the AO basis was not: ^warning : '/*' within block comment [-Wcomment]./common.h :24:1: warning: '/*' within block comment [-Wcomment]/* mathematically right. ^ ./common.h:25:1/* mathematically right.: ^warning : '/*' within block comment [-Wcomment]./common.h :25:1: /* -TDC and EFVwarning : ^'/*' within block comment [-Wcomment] ./common.h:26:1/* -TDC and EFV: ^warning : '/*' within block comment [-Wcomment]./common.h :26/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]27 :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/* Revision 1.15 2003/08/17 22:57:37 crawdad: ^warning : '/*' within block comment [-Wcomment]./common.h :28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1/* Removing libfile30 from the repository. I believe that all code reference: ^warning : ./common.h'/*' within block comment [-Wcomment]: 29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:/* to the library have also been properly removed. The current version1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:/* passes all test cases on my systems.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 31:1:/* -TDC warning^: '/*' within block comment [-Wcomment]./common.h :32:1/* -TDC: ^warning : ./common.h'/*' within block comment [-Wcomment]: 32:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 33:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:/* Revision 1.14 2002/12/22 17:01:14 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 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:/* 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: ./common.h'/*' within block comment [-Wcomment]: 36:1/*: ^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:/* Revision 1.13 2002/11/24 22:52:17 crawdad1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h^:39 :1:./common.h :warning38: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h:40/* -TDC: 1^: warning./common.h: :'/*' within block comment [-Wcomment]39 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad40 :^1 : ./common.hwarning:: 41'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:/* Removal of mxcoef stuff for chkpt runs.41 :^1 : ./common.hwarning:: 42'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -TDC ^/* Removal of mxcoef stuff for chkpt runs. ^./common.h :43./common.h::142:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ /* -TDC./common.h :^44 :1./common.h:: 43warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: 1^: warning./common.h: :'/*' within block comment [-Wcomment]45 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h/* Minor fixes related to libchkpt conversion.: 45^: 1./common.h:: 46warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:/* Minor fixes related to libchkpt conversion.47 :^1 : ./common.hwarning:: 46'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:48:/* -TDC1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 47:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.12 2002/04/03 02:06:01 janssen./common.h :^48 :1./common.h:: /* Revision 1.12 2002/04/03 02:06:01 janssenformg2.cc ^ :9:1: ./common.h:49:warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev/* ^^ ./common.h:51:1: formg2.ccwarning:: 10'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen /* Started PSI 3 repository^ ^ ./common.h:formg2.cc52::11:11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ formg2.cc:12:1: /* libciomr.h -> libciomr/libciomr.hwarning : ^'/*' within block comment [-Wcomment] ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.2 1999/08/17 19:04:15 evaleev^ ^ ./common.h:formg2.cc54::131::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:/* Changed the default symmetric orthogonalization to the canonical1 :^ warning: formg2.cc'/*' within block comment [-Wcomment]: 14:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment]/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^/* formg2.cc^: 15./common.h::157:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be58 :^1 : formg2.ccwarning:: 16'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no./common.h :^59 :1formg2.cc:: 17warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h/* longer a square matrix. Had to rework some routines in libfile30, and add some.: 60^: 1:formg2.cc :warning18: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT/* Revision 1.8 2000/12/05 19:40:02 sbrown ^^ formg2.cc./common.h::1962::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning/* and a whole bunch of other codes has to be fixed to work with such basis sets.: '/*' within block comment [-Wcomment]^ /*formg2.cc :^20 :1./common.h:: 64warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ formg2.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev'/*' within block comment [-Wcomment] ^ formg2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS./* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^^ formg2.cc:./common.h23::661::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* -Ed ^^ ./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: findit.cc:11:1: warning: '/*' within block comment [-Wcomment] 228 warnings generated. /* 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 findit.cc | sed 's/^findit.o/findit.o findit.d/g' > findit.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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: warningIn file included from : formg2.cc:'/*' within block comment [-Wcomment]28 : ./common.h:10:1: warning: '/*' within block comment [-Wcomment]/* Changed the default symmetric orthogonalization to the canonical ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad ^errchk.cc ./common.h::1411::11:: warning: 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: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/* orthogonalization. Now, if near-linear dependencies in the basis are found,: '/*' within block comment [-Wcomment] ^ /* correctly beccause of changes in mid-March 2004 to optking.errchk.cc ^ :./common.h15::14:11:: warning : '/*' within block comment [-Wcomment]warning : /* -TDC '/*' within block comment [-Wcomment]^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be:16: 1:^ warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ errchk.cc./common.h::17:161: :1'/*' within block comment [-Wcomment]49 :1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev./common.h :^50 :1: warning: '/*' within block comment [-Wcomment] findit.cc:/*12 :^1 : ./common.h:warning51: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit.cc:13:1:/* Revision 1.11 2002/03/25 02:51:57 janssen warning^: '/*' within block comment [-Wcomment] ./common.h:/*52 :^1 : findit.ccwarning:: 14'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1:/* Revision 1.3 1999/08/17 19:04:14 evaleev warning^: '/*' within block comment [-Wcomment] findit.cc:15/*: 1^: ./common.hwarning:: 54'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical/* Revision 1.10 2001/06/29 20:39:27 evaleev ^^ findit.cc./common.h::1655::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1/* orthogonalization. Now, if near-linear dependencies in the basis are found,: ^warning : '/*' within block comment [-Wcomment] findit.cc:/*17 :^1 : ./common.hwarning:: 57'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ./common.h^: 58:findit.cc1::18 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^./common.h :59findit.cc::119:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some../common.h :^60 :1findit.cc:: 20warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT /* Revision 1.8 2000/12/05 19:40:02 sbrown^ ^ findit.cc:./common.h21::621::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: /* and a whole bunch of other codes has to be fixed to work with such basis sets.warning : ^'/*' within block comment [-Wcomment] findit.cc/*: 22^: 1:./common.h :warning64: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ findit.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning/* Revision 1.2 1999/07/24 18:13:51 crawdad: '/*' within block comment [-Wcomment]^ findit.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ findit.cc/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: 25^: 1:./common.h :warning66: :'/*' within block comment [-Wcomment]1 : warning: /* -Daniel'/*' within block comment [-Wcomment] ^ /* findit.cc^: 26:./common.h1::67 :warning1: :'/*' within block comment [-Wcomment] 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] : warning: '/*' within block comment [-Wcomment] warning: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ^ errchk.cc:17./common.h::1110:: 1warning:: '/*' within block comment [-Wcomment]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. ^ errchk.cc:18:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ errchk.cc:19/* other refrences have been added for UHF.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]113 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a21 :^1 : ./common.hwarning:: 115'/*' within block comment [-Wcomment]: 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]/* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: 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 ^ /* 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] /* ^ /* 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++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 In file included from 176 warnings generated. ecalc.cc:'/*' within block comment [-Wcomment]12:1: 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] /* Revision 1.9.4.1 2004/04/10 19:41:32 crawdad ^ ecalc.cc:13:1: /* AO basis, to avoid difficulties of transforming between MO and AO baseswarning : ^'/*' within block comment [-Wcomment] ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of^ ^ ./common.h:ecalc.cc20::141::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: 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] /* The backtransformation of the DIIS error vectors to the AO basis was not /* -TDC^ ^ ./common.h:ecalc.cc24::181::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* mathematically right.ecalc.cc :^19 :1./common.h:: 25warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ /* Revision 1.9 2003/04/14 17:25:47 sherrill./common.h :^26 :1ecalc.cc:: 20warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Change "total energy" to "SCF total energy" to make more explicit for ^ /* Revision 1.15 2003/08/17 22:57:37 crawdadecalc.cc :^21 :1./common.h:: 28warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* new users. Yeah, this will probably break some test case perl scripts ^ ecalc.cc:/* Removing libfile30 from the repository. I believe that all code reference22 :^1 : ./common.hwarning:: 29'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* temporarily :) ^ ecalc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ /* to the library have also been properly removed. The current versionecalc.cc :^24 :1./common.h:: 30warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2001/01/04 14:13:35 sbrown ^ /* passes all test cases on my systems. ecalc.cc^: 25./common.h::131:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /*/* Fixed the problem with iconv: The new versions of linux had iconv already ^^ ./common.hecalc.cc::3326::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1/* assigned to something else so I changed all references of it to scf_conv.: ^warning : '/*' within block comment [-Wcomment]ecalc.cc :27:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:28:1: 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/* Revision 1.7 2000/12/05 19:40:03 sbrown: '/*' within block comment [-Wcomment]^ /*ecalc.cc :^29 :1./common.h:: 36warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ecalc.cc:30:/* Revision 1.13 2002/11/24 22:52:17 crawdad1 :^ warning./common.h: :'/*' within block comment [-Wcomment]37 :1/*: ^warning : ecalc.cc'/*' within block comment [-Wcomment]: 31:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:/* Revision 1.6 2000/09/02 20:48:51 evaleev38 :^1 : ecalc.ccwarning:: 32'/*' within block comment [-Wcomment]: 1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:/* Print out one- and two-electron energies every iteration if iprint&2 .1 :^ warning: ecalc.cc'/*' within block comment [-Wcomment]: 33:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: 34^: 1:./common.h :warning: '/*' within block comment [-Wcomment]41 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/08/23 17:15:16 sbrown ^ ecalc.cc:/* Removal of mxcoef stuff for chkpt runs.35 :^1 : ./common.hwarning:: 42'/*' within block comment [-Wcomment]: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] /* Added portions to separate out the correlation and exchange energy at the ^ ecalc.cc:36/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion./* end the calculation as well as do the consistency check on the integrated ^^ ./common.hecalc.cc::4637::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC /* density.^ ^./common.h :47ecalc.cc::138:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^/* ^./common.h :ecalc.cc48::391::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen /* Revision 1.4 2000/06/26 19:04:09 sbrown^ ^ ./common.h:ecalc.cc49::401::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ /* Added DFT capapbilities to interface with cints using direct scf./common.h :^50 :ecalc.cc1::41 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /*./common.h :^51 :ecalc.cc1::42 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ /* Revision 1.3 2000/06/22 22:15:00 evaleev ./common.h^: 52:ecalc.cc1::43 :warning1: :'/*' within block comment [-Wcomment] 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] /* 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:/* Revision 1.10 2001/06/29 20:39:27 evaleev44 :^1 : ./common.hwarning:: 55'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ecalc.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h/* Revision 1.2 2000/06/02 13:32:16 kenny: 56^: 1:ecalc.cc :warning46: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 57^: 1:ecalc.cc :warning47: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:/* Revision 1.9 2001/01/04 14:13:34 sbrown48 :^1 : ./common.hwarning:: 58'/*' within block comment [-Wcomment]: 1: warningfindit.cc:: 34: '/*' within block comment [-Wcomment]./common.h :10:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already /* Revision 1.16 2004/05/03 04:32:40 crawdad^ ^ ./common.h:59./common.h::111:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^./common.h :60./common.h::112:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h/* Revision 1.8 2000/12/05 19:40:02 sbrown: 13^: 1:./common.h :warning62: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^/* correctly beccause of changes in mid-March 2004 to optking. ^./common.h :63./common.h::114:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h/* -TDC: ^ ./common.h:15:1:64 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment]/* 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:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 18:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :67:1: warning: '/*' 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./common.h::1968::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1:/* Added portions to separate out the correlation and exchange energy at the warning^: '/*' within block comment [-Wcomment] ./common.h:/*69 :^1 : ./common.hwarning:: 21'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^/* end the calculation as well as do the consistency check on the integrated ^./common.h :22./common.h::170:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect./* ^^ ./common.h./common.h::2372::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:/* The backtransformation of the DIIS error vectors to the AO basis was not1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFT./common.h :^25 :1./common.h:: 74warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning/* calculations. Only done for the RHF case.: '/*' within block comment [-Wcomment]^ /*./common.h :^75 :1./common.h:: 27warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: /* Revision 1.4 2000/06/22 22:14:58 evaleevwarning : ^ ./common.h:g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:/* Revision 1.12 2002/04/03 02:06:01 janssen1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1:/* Finish changes to use new include paths for libraries. warning^: '/*' within block comment [-Wcomment] ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* /* passes all test cases on my systems.^ ^ ./common.h:./common.h51::311::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1/* 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]33 :1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1:/* Revision 1.14 2002/12/22 17:01:14 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:/*34 :^1: warning: ./common.h'/*' within block comment [-Wcomment]: 54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: 55^: 1: ./common.hwarning:: 35'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1:/* Modified cscf to use libpsio to store supermatrix files. warning^: '/*' within block comment [-Wcomment] ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.13 2002/11/24 22:52:17 crawdad^ ^ ./common.h./common.h::3757::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown /* Merging the gbye-file30 branch into the main trunk.^ ^ ./common.h:./common.h58::381::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^/* Fixed the problem with iconv: The new versions of linux had iconv already ^./common.h :40./common.h::159:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1/* assigned to something else so I changed all references of it to scf_conv.: ^warning : '/*' within block comment [-Wcomment]./common.h :60:1: warning: '/*' within block comment [-Wcomment] /* ^/* Removal of mxcoef stuff for chkpt runs. ^./common.h :61./common.h::142:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:/* Revision 1.8 2000/12/05 19:40:02 sbrown1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 62:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 44:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: '/*' within block comment [-Wcomment]^ /*./common.h :^45 :1./common.h:: 64warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev./common.h :^46 :1./common.h:: 65warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: 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]/* Revision 1.12 2002/04/03 02:06:01 janssen ^/* ^./common.h :49./common.h::167:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown /* Finish changes to use new include paths for libraries.^ ^ ./common.h:./common.h68::501::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1:/* Revision 1.11 2002/03/25 02:51:57 janssen warning^: '/*' within block comment [-Wcomment]./common.h :52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h /* end the calculation as well as do the consistency check on the integrated^ ^./common.h :./common.h53::701::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* density../common.h :^54 :1./common.h:: 71warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:/* Revision 1.10 2001/06/29 20:39:27 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning/* Modified cscf to use libpsio to store supermatrix files.: '/*' within block comment [-Wcomment]^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57/* Enabling cscf to send over just the occupied SCF eigenvector for DFT: 1^: warning./common.h: :'/*' within block comment [-Wcomment]74 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58/* calculations. Only done for the RHF case.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]75 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: 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] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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] /* 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:/* Revision 1.8 2000/12/05 19:40:02 sbrown78 :^1 : ./common.hwarning:: 62'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: /* Revision 1.3 2000/06/02 13:32:14 kenny'/*' within block comment [-Wcomment] ^ /* ./common.h^: 80:./common.h1::64 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev /*^ ^./common.h :./common.h65::821::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT../common.h :^83 :1:./common.h :warning66: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: /* Revision 1.6 2000/08/23 17:15:16 sbrownwarning : ^'/*' within block comment [-Wcomment] ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1:/* 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1/* end the calculation as well as do the consistency check on the integrated: ^warning : '/*' within block comment [-Wcomment]./common.h :70:1: /* 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] warning: /* Revision 1.2 2000/03/28 15:45:31 evaleev ^'/*' within block comment [-Wcomment] ./common.h:91: 1: warning: '/*' within block comment [-Wcomment] /* density./* 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] ./common.h/* Revision 1.10 1999/11/11 21:15:13 localpsi: ^ ./common.h:7197:1: warning:: '/*' within block comment [-Wcomment] 1: /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^warning ./common.h:98:: 1: warning: '/*' within block comment [-Wcomment]'/*' 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] ./common.h/* that contains my psi files. ^ :./common.h:101:172: warning: '/*' within block comment [-Wcomment] :/* ^ 1./common.h:102:1:: warning: '/*' within block comment [-Wcomment] warning/* Revision 1.9 1999/11/04 19:24:28 localpsi: ^ ./common.h:'/*' within block comment [-Wcomment]103:1: warning : '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown/* 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:/* in G94 and also fixed restarting so that if you have different wavefuntions,73 ^ ./common.h::105:1: 1:warning : warning'/*' within block comment [-Wcomment]: '/*' 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the /* calculations. Only done for the RHF case.^ ^ ./common.h:./common.h75::1061::1 : warningwarning: '/*' within block comment [-Wcomment] /*: '/*' within block comment [-Wcomment] ^/* wavefunctions are different, it will guess again. ^ ./common.h:./common.h76:107:1:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* /* Revision 1.4 2000/06/22 22:14:58 evaleev^ ^ ./common.h./common.h::77108::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ /* 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 :109^: 1:./common.h :warning78: :'/*' within block comment [-Wcomment]1 : warning: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.'/*' within block comment [-Wcomment] ^ /*./common.h :110:1:^ warning: ./common.h'/*' within block comment [-Wcomment]:79:1: warning/*: ^ ./common.h'/*' within block comment [-Wcomment]: 111:1:/* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h :warning80: :'/*' within block comment [-Wcomment]1 : warning: /* 1. Added the capability to do UHF. All of the features available with the'/*' within block comment [-Wcomment] ^ /*./common.h :112:1:^ warning: ./common.h:81:1157 warningdmat.ccs generated. :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] /* Revision 1.6 1999/11/17 19:40:45 evaleev ^ dmat.cc:41:1: warning: '/*' within block comment [-Wcomment] dmat_2.cc/* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ :dmat.cc:429::11:: warning: '/*' within block comment [-Wcomment] 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] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ /* Commented out a line in dmat.. ^ dmat.cc:45:1: warning: '/*' within block comment [-Wcomment]dmat_2.cc :10/*: 1^: warningdmat.cc: :'/*' within block comment [-Wcomment]46 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev/* Changed the default symmetric orthogonalization to the canonical ^^ dmat.ccdmat_2.cc::4711::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Direct SCF improved ^ dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /*/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^^ dmat.ccdmat_2.cc::4912::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ dmat.cc:50:1:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be warning^: '/*' within block comment [-Wcomment]dmat_2.cc :13:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ dmat.cc:51:1: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning : ^'/*' within block comment [-Wcomment] dmat_2.cc/*: 14^: 1:dmat.cc :warning52: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ dmat.cc/* longer a square matrix. Had to rework some routines in libfile30, and add some.: 53^: 1:dmat_2.cc :warning15: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat.cc:54:1:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT warning^: '/*' within block comment [-Wcomment]dmat_2.cc :16:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat.cc:55:1:/* and a whole bunch of other codes has to be fixed to work with such basis sets. warning^: '/*' within block comment [-Wcomment] dmat_2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat_2.cc:18:1: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning : ^'/*' within block comment [-Wcomment] dmat.cc:56:1: 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ dmat.cc:57:1: warning: /* Added a version of CSCF that can work with CINTS.'/*' within block comment [-Wcomment] ^ dmat_2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* 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] /* ^ diis.cc:12:1: warning: '/*' within block comment [-Wcomment] 218: warnings generated. 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] 77:1: 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/* 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).: '/*' within block comment [-Wcomment] ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are/* ^^ ./common.h./common.h::11879::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h/* Revision 1.3 2000/06/02 13:32:14 kenny: 119^: 1:./common.h :warning80: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 120^: 1:./common.h :warning81: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: 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] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: /* guessing code. The code no longer uses OPENTYPE to specify the type of'/*' within block comment [-Wcomment] ^ ./common.h:122:1: 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]/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: 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] '/*' 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]/* other refrences have been added for UHF. ^ ./common.h:113:/* attempted since it doesn't work.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 88:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :114:1: /* --Joe Kennywarning : ^'/*' within block comment [-Wcomment] ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: 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] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:/* Increased the MAX_BASIS and MAXIOFF to 4096116 :^1 : ./common.hwarning:: 92'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning/* Revision 1.10 1999/11/11 21:15:13 localpsi: '/*' within block comment [-Wcomment]^ ./common.h:97:1: 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]/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: /* incorporated in this code.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 119^: 1:./common.h :warning99: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:120:1: 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/* 3. Updated and fixed all of the problems associated with my previous: ^warning : '/*' within block comment [-Wcomment]./common.h :121:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* guessing code. The code no longer uses OPENTYPE to specify the type of102 :^1 : ./common.hwarning:: 122'/*' within block comment [-Wcomment]: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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] /* 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 G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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] /*/* wavefunctions are different, it will guess again. ^^ ./common.h./common.h::127107::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning/* Revision 1.7 1999/11/02 18:10:12 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: 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 cscf.cc | sed 's/^cscf.o/cscf.o cscf.d/g' > cscf.d ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^/* ^./common.h :126:1:./common.h :warning130: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning/* Revision 1.7 1999/11/02 18:10:12 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^^ ./common.h./common.h::129132::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.h./common.h::130133::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev/* Revision 1.5 1999/08/17 19:04:13 evaleev ^^ ./common.h./common.h::131134::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). /* Changed the default symmetric orthogonalization to the canonical^ ^ ./common.h:./common.h132::1351::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h/* Revision 1.5 1999/08/17 19:04:13 evaleev: 136^: 1:./common.h :warning134: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^/* Changed the default symmetric orthogonalization to the canonical ^./common.h :137./common.h::1135:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^./common.h :138./common.h::1136:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^ ^ ./common.h:./common.h139::1371::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^^ ./common.h./common.h::138140::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some./* and a whole bunch of other codes has to be fixed to work with such basis sets. ^^ ./common.h./common.h::139141::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140/* Revision 1.4 1999/08/11 19:24:53 evaleev: 1^: ./common.hwarning:: 143'/*' 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. ^ ./common.h:141:1: 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./common.h:: 142warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: In file included from /* Revision 1.3 1999/08/11 18:39:03 evaleevdmat.cc:72 : ^./common.h :10:1: warning./common.h: :'/*' within block comment [-Wcomment]146 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1:/* 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] /* ^ ./common.h:148:1:/* Major mods based on merge with stable psi-3-2-1 release. Note that this warning^: '/*' within block comment [-Wcomment] ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: 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]/* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h/* -Daniel: 14^: 1:./common.h :warning151: :'/*' within block comment [-Wcomment]1 : warning: /* -TDC'/*' 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] In file included from dmat_2.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] /* 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'/*' 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] /* ^ :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. /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global/* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev ^ ^ ecalc.cc:49:1:diis.cc :warning13: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ecalc.cc:50/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: 1^: warning: diis.cc'/*' within block comment [-Wcomment]: 14:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ecalc.cc:51:/* AO basis, to avoid difficulties of transforming between MO and AO bases1 :^ warning: diis.cc'/*' within block comment [-Wcomment]: 15:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^/* but avoids problems when accuracy is switched and we have to wipe out density ^diis.cc :16ecalc.cc::152:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ diis.cc:17:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ecalc.cc:53:1/* Revision 1.1.1.1.12.1 2004/04/06 21:29:05 crawdad: ^warning : '/*' within block comment [-Wcomment]diis.cc :18:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ecalc.cc:54:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^^ ecalc.ccdiis.cc::5519::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ecalc.cc:56:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ diis.cc:20/* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev: 1^: warningecalc.cc: :'/*' within block comment [-Wcomment]57 :1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ diis.cc:21:/* Started PSI 3 repository1 :^ warningecalc.cc: :'/*' within block comment [-Wcomment]58 :1: warning: /* -TDC and EFV'/*' within block comment [-Wcomment] ^ /* diis.cc^: 22:ecalc.cc1::59 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ diis.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:56 localpsi ^ ecalc.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ diis.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ /* Started PSI 3 repositoryecalc.cc :^61 :diis.cc1::25 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /*ecalc.cc :^62 :1diis.cc:: 26warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:55 localpsi ^ /* 1. Added the capability to do UHF. All of the features available with thediis.cc :^27 :1ecalc.cc:: 63warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.ecalc.cc :^64 :1diis.cc:: 28warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ /*ecalc.cc :^65 :diis.cc1::29 :warning1: :'/*' within block comment [-Wcomment] 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. Added the capability to do UHF. All of the features available with the: 1^: warningdiis.cc: :'/*' within block comment [-Wcomment]30 :1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^/* map) This entailed adding a pointer array right after the header in the SCF ^diis.cc :31ecalc.cc::167:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ diis.cc:32:1: 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] /* 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] /* Functions were added to libfile30 to account for this and they are ^ ecalc.cc:69:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ diis.cc/* incorporated in this code.: 34^: 1:ecalc.cc :warning70: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:71:1: 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ecalc.cc:72:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ /* incorporated in this code.ecalc.cc :^73 :diis.cc1::37 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:38:1: 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] /* 3. Updated and fixed all of the problems associated with my previous ^ diis.cc:39:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ diis.cc:40:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ diis.cc:41:1: 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/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: 1^: warningdiis.cc: :'/*' within block comment [-Wcomment]42 :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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ diis.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ecalc.cc:80:1: 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] /* ^/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^diis.cc :45ecalc.cc::181:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ diis.cc:46:1:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be warning^: '/*' within block comment [-Wcomment] ecalc.cc:82:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ diis.cc:47:1: warning/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: '/*' within block comment [-Wcomment]^ ecalc.cc:83:1: 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] 155 warnings generated. /* 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 ^ /* 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: cleanup.cc:9:1: warning: 195cscf.cc:6: warning1:s generated. 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] '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.31 2005/11/10 16:37:50 evaleev ^ /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:cleanup.cc1::10 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* Added CHECK_MO_ORTHONORMALITY input keyword. Useful for debugging. ^/* -TDC and EFV ^cleanup.cc :11./common.h::126:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* /*^ ^ cleanup.cc:./common.h12::271::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.30 2004/08/12 19:13:32 crawdad /* Revision 1.15 2003/08/17 22:57:37 crawdad^ ^ cleanup.cc./common.h::1328::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Corrected computation of for UHF references. The equations were /* Removing libfile30 from the repository. I believe that all code reference^ ^cleanup.cc :14./common.h::129:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* coded correctly, but variable types screwed up results for doublets, ^/* to the library have also been properly removed. The current version ^cleanup.cc :15./common.h::130:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* quartets, etc. -TDC ^ cleanup.cc:16/* passes all test cases on my systems.: 1^: ./common.hwarning:: 31'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] cleanup.cc:17:/* -TDC1 :^ warning./common.h: :'/*' within block comment [-Wcomment]32 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.29 2004/05/03 04:32:40 crawdad: 33^: 1:cleanup.cc :warning18: :'/*' within block comment [-Wcomment]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]/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ cleanup.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:/* version has not been fully tested and some scf-optn test cases do not run1 :^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 20:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 36:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ /* Revision 1.13 2002/11/24 22:52:17 crawdadcleanup.cc :^21 :1./common.h:: 37warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* -TDC ^ cleanup.cc:22:1: warning: '/*' within block comment [-Wcomment] /*/* Merging the gbye-file30 branch into the main trunk. ^^ cleanup.cc:23./common.h::138:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1/* Revision 1.28.4.1 2004/04/01 22:04:49 evaleev: ^warning : '/*' within block comment [-Wcomment]cleanup.cc :24/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]40 :1: warning: '/*' within block comment [-Wcomment] /* A critical bug: lagrangian was not written out to chkpt file correctly/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^^ cleanup.cc./common.h::2541::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1/* thanks to missing symblk offsets in computing MO indices. ROHF HF gradients: ^warning : '/*' within block comment [-Wcomment]cleanup.cc :26:1/* -TDC: ^warning : '/*' within block comment [-Wcomment] /* now work correctly. ^ cleanup.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:cleanup.cc43::281::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.28 2003/08/17 22:57:37 crawdad ^ cleanup.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ cleanup.cc:/* Minor fixes related to libchkpt conversion.30 :^1 : ./common.hwarning:: 46'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning/* to the library have also been properly removed. The current version: '/*' within block comment [-Wcomment]^ cleanup.cc/*: 31^: 1./common.h:: warning: 48'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ cleanup.cc:32:/* Revision 1.12 2002/04/03 02:06:01 janssen1 :^ warning./common.h: :'/*' within block comment [-Wcomment]49 :1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] cleanup.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Finish changes to use new include paths for libraries.cleanup.cc :^34 :1./common.h:: 50warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.27 2003/08/09 17:39:56 crawdad51 :^1 : cleanup.ccwarning:: 35'/*' within block comment [-Wcomment]: 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] /* I added the ability to determine frozen core orbitals for UHF references to ^ cleanup.cc:36:1: /* libciomr.h -> libciomr/libciomr.hwarning : ^'/*' within block comment [-Wcomment] ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1/* cleanup.c. I also commented out ip_cwk_clear and ip_cwk_add calls in: ^warning : '/*' within block comment [-Wcomment]cleanup.cc :37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* 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]/* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57/* design and (2) interfering with default ip_tree behavior needed to simplify: 1^: warningcleanup.cc: :'/*' within block comment [-Wcomment]39 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^/* the format of input.dat. ./common.h^: 58cleanup.cc::140:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:41:1: warning: '/*' within block comment [-Wcomment] /*/* Fixed the problem with iconv: The new versions of linux had iconv already ^ ^ cleanup.cc:./common.h42::591::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.26 2003/05/19 22:26:26 crawdad ^ cleanup.cc:43:1:/* assigned to something else so I changed all references of it to scf_conv. warning^: '/*' within block comment [-Wcomment] ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^/* Added phase corrections for UHF orbitals. ^./common.h :61cleanup.cc::144:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:45:1/* Revision 1.8 2000/12/05 19:40:02 sbrown: ^warning : ./common.h'/*' within block comment [-Wcomment]: 62:/*1 :^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49/* Revision 1.4 1999/08/11 19:24:53 evaleev: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: 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 :51./common.h::1144:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1:/* Revision 1.11 2002/03/25 02:51:57 janssen warning^: '/*' within block comment [-Wcomment] ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146/* libciomr.h -> libciomr/libciomr.h: 1^: warning./common.h: :'/*' within block comment [-Wcomment]53 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning/* Added some checks on the lowest eigenvalue of the overlap matrix.: '/*' within block comment [-Wcomment]^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.10 2001/06/29 20:39:27 evaleev ^^ ./common.h./common.h::14855::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ /* Modified cscf to use libpsio to store supermatrix files../common.h :^149 :1./common.h:: 56warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning/* Revision 1.9 2001/01/04 14:13:34 sbrown: '/*' within block comment [-Wcomment]^ ./common.h:58/* -Daniel: 1^: warning./common.h: :'/*' within block comment [-Wcomment]151 :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] /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment] ^ ecalc.cc:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.25 2003/05/06 20:47:22 evaleev ^ cleanup.cc:47:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ecalc.cc:85:/* CSCF can now find frzvpi from the eigenvalues.1 :^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 48:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.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. ^ ecalc.cc:86:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.24 2003/05/02 15:39:23 evaleev ^/* ^cleanup.cc :50ecalc.cc::187:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ ecalc.cc:88:1/* Added ability to figure out the number of frozen doubly occupied orbitals in each irrep.: ^warning : '/*' within block comment [-Wcomment]cleanup.cc :51:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc/* Added a version of CSCF that can work with CINTS.: 52^: 1:ecalc.cc :warning89: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* 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] 154 warningsIn file included from cscf.cc:171 generated. : ./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. ^diis.cc :61./common.h: :42./common.h::110:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad ./common.h^: 44:1: ./common.hwarning:: 11'/*' 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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:/* version has not been fully tested and some scf-optn test cases do not run1 :^ warning./common.h: :'/*' within block comment [-Wcomment]13 :1/*: ^warning : ./common.h'/*' within block comment [-Wcomment]: 48:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^/* Revision 1.12 2002/04/03 02:06:01 janssen ./common.h^: 14./common.h::149:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries./* ^^ ./common.h./common.h::5016::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: 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]/* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in/* libciomr.h -> libciomr/libciomr.h ^^ ./common.h./common.h::1853::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:/* Revision 1.10 2001/06/29 20:39:27 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 55:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: /* Modified cscf to use libpsio to store supermatrix files.'/*' within block comment [-Wcomment] ^ /* ./common.h^: 56:./common.h1::21 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1/* Revision 1.9 2001/01/04 14:13:34 sbrown: ^warning : '/*' within block comment [-Wcomment]./common.h :58:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1:/* Fixed the problem with iconv: The new versions of linux had iconv already warning^: '/*' within block comment [-Wcomment] ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1/* assigned to something else so I changed all references of it to scf_conv.: ^warning : '/*' within block comment [-Wcomment]./common.h :60:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. /*^ ^ ./common.h:./common.h25::611::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1/* Revision 1.8 2000/12/05 19:40:02 sbrown: ^warning : '/*' within block comment [-Wcomment]./common.h :62/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]27 :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)./* More additions for new chkpoint file. ^^ cleanup.cc./common.h::11978::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* /* -TDC^ ^ ./common.h:cleanup.cc79::1201::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:121:1: /* Revision 1.3 2000/06/02 13:32:14 kennywarning : ^'/*' within block comment [-Wcomment] ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.10 2002/03/25 02:17:36 janssen^ ^./common.h :81cleanup.cc::1122:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:82:1: 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] /*/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^^ cleanup.cc./common.h::12483::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.9 2002/03/25 01:07:59 crawdad ^ cleanup.cc:125:1/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: ^warning : '/*' within block comment [-Wcomment]./common.h :84:1: warning: '/*' within block comment [-Wcomment] /* Some changes to cleanup et al. to write SCF-generated data to both old ^ cleanup.cc:126:1: warning/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: '/*' within block comment [-Wcomment]^ ./common.h:85:1: /* file30 and new chkpt.warning : ^'/*' within block comment [-Wcomment] cleanup.cc:127:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:128:1:/* but avoids problems when accuracy is switched and we have to wipe out density warning^: '/*' within block comment [-Wcomment] ./common.h:/*86 :^1 : cleanup.ccwarning:: 129'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/03/25 00:02:00 sherrill/* matrices. Also added error message and exit if direct rohf singlet is ^^ cleanup.cc./common.h::13087::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Add libpsio ^ cleanup.cc:131:/* attempted since it doesn't work.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 88:/*1 :^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 132:1: warning/* --Joe Kenny: '/*' within block comment [-Wcomment]^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/01/04 18:03:24 crawdad/* ^^ cleanup.cc./common.h::13390::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91/* Minor change to set phase_check flag to true when starting from a core: 1^: warningcleanup.cc: :'/*' within block comment [-Wcomment]134 :1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* guess. This is to allow correlated calculations that might have stopped/* ^^ cleanup.cc./common.h::13596::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^/* Revision 1.10 1999/11/11 21:15:13 localpsi ^cleanup.cc :136./common.h::197:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:137:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)138 :1^: warning./common.h: :'/*' within block comment [-Wcomment]98 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.6 2001/06/29 20:39:27 evaleev: 99^: 1:cleanup.cc :warning139: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc/* Modified cscf to use libpsio to store supermatrix files. ^^ cleanup.cc./common.h::140100::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ cleanup.cc:141:1/* that contains my psi files.: ^warning : ./common.h'/*' within block comment [-Wcomment]: 101:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.5 2001/05/31 01:12:25 sherrill./common.h :^102 :cleanup.cc1::142 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103/* fix up printing orbital eigenvalues, now does TCSCF too!: 1^: warningcleanup.cc: :'/*' within block comment [-Wcomment]143 :1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix144 :^1 : ./common.hwarning:: 104'/*' within block comment [-Wcomment]: 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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]/* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ /* a nice subroutine to print out orbital eigenvalues. It seems./common.h :^108 :1cleanup.cc:: 148warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1:/* to work for RHF/ROHF/UHF but is probably broken for TCSCF, which warning^: '/*' within block comment [-Wcomment] cleanup.cc:149:1: warning: '/*' within block comment [-Wcomment] /* I'll try to check later. /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^ ^ cleanup.cc:./common.h150::1101::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* /*^ ^cleanup.cc :151./common.h::1111:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:19 evaleev ^ cleanup.cc:152:1: /* 1. Added the capability to do UHF. All of the features available with thewarning : '/*' within block comment [-Wcomment]^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new ^/* other refrences have been added for UHF. ^cleanup.cc :153./common.h::1113:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:114/* "Mo-projection-capable" INPUT.: 1^: warningcleanup.cc: :'/*' within block comment [-Wcomment]154 :1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:155:1: 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: /* Revision 1.2 2000/08/23 17:15:15 sbrown'/*' within block comment [-Wcomment] ^ cleanup.cc:156:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning/* Added portions to separate out the correlation and exchange energy at the: '/*' within block comment [-Wcomment]^ cleanup.cc:157:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning/* end the calculation as well as do the consistency check on the integrated: '/*' within block comment [-Wcomment]^ cleanup.cc:158:1: warning: '/*' within block comment [-Wcomment] /* density. ^ cleanup.cc/* Functions were added to libfile30 to account for this and they are: 159^: 1:./common.h :warning118: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] cleanup.cc:160:1: warning: '/*' within block comment [-Wcomment]/* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev/* ^^ cleanup.cc./common.h::161120::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ cleanup.cc:162:1: warning: /* 3. Updated and fixed all of the problems associated with my previous'/*' within block comment [-Wcomment] ^ /* ./common.h^: 121cleanup.cc::1163:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/11 21:04:36 evaleev ^ cleanup.cc/* guessing code. The code no longer uses OPENTYPE to specify the type of: 164:1: warning: '/*' within block comment [-Wcomment] /* A very minor fix.^ ^ ./common.hcleanup.cc::122165::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ cleanup.cc:185:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123/* Revision 1.5 1999/10/22 19:47:17 evaleev: 1^: warningcleanup.cc: :'/*' within block comment [-Wcomment]186 :1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)../common.h :^124 :1cleanup.cc:: 187warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:188:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning/* Revision 1.4 1999/10/11 17:03:17 evaleev: '/*' within block comment [-Wcomment]^ cleanup.cc:189:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:/* Modified the location of nmo in mconst array in file 30.1 :^ warningcleanup.cc: :'/*' within block comment [-Wcomment]190 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :127/*: 1^: warningcleanup.cc: :'/*' within block comment [-Wcomment]191 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128/* Revision 1.3 1999/08/19 14:44:16 evaleev: 1^: warningcleanup.cc: :'/*' within block comment [-Wcomment]192 :1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:/* Tiny fix in cleanup().1 :^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 193:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 130:/*1 :^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 194:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:/* Revision 1.2 1999/08/17 19:04:13 evaleev131 :^1 : cleanup.ccwarning:: 195'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:/* Changed the default symmetric orthogonalization to the canonical132 :^1 : cleanup.ccwarning:: 196'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, /* Revision 1.5 1999/08/17 19:04:13 evaleev^ ^ cleanup.cc:./common.h197::1341::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ./common.hcleanup.cc::135198::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^^ cleanup.cc./common.h::199136::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* longer a square matrix. Had to rework some routines in libfile30, and add ^^ ./common.hcleanup.cc::137200::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/* some. The progrem prints out a warning if near-linear dependencies are ^^ ./common.hcleanup.cc::138201::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* found. TRANSQT and a whole bunch of other codes has to be fixed to ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some.cleanup.cc :^202 :1./common.h:: 139warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* work with such basis sets. ^ cleanup.cc:203:1: warning: '/*' within block comment [-Wcomment] /* ^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT cleanup.cc^: 204./common.h::1140:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ cleanup.cc:205:1:/* and a whole bunch of other codes has to be fixed to work with such basis sets. warning^: '/*' within block comment [-Wcomment] ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^/* Added a version of CSCF that can work with CINTS. ^./common.h :142cleanup.cc::1206:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -Ed */ ^ /* 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 1.15 2003/08/17 22:57:37 crawdad /* Added Unrestricted Kohn-Sham DFT.^ ^./common.h :28:1:./common.h :warning63: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning/* Revision 1.7 2000/10/13 19:51:19 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: 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:/* passes all test cases on my systems. warning^: '/*' within block comment [-Wcomment] ./common.h:/*31 :^1 : ./common.hwarning:: 67'/*' within block comment [-Wcomment]: 1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.6 2000/08/23 17:15:16 sbrown^ ^ ./common.h:./common.h33::681::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1/* Added portions to separate out the correlation and exchange energy at the: ^warning : ./common.h'/*' within block comment [-Wcomment]: 69:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^/* end the calculation as well as do the consistency check on the integrated ^./common.h :35./common.h::170:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h/* density.: 36^: 1./common.h:: 71warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.13 2002/11/24 22:52:17 crawdad 72^: 1: ./common.hwarning:: 37'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1/* Merging the gbye-file30 branch into the main trunk.: ^warning : '/*' within block comment [-Wcomment]./common.h :38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 74:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 40:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:/*41 :^1 : ./common.hwarning:: 76'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42/* Revision 1.4 2000/06/22 22:14:58 evaleev: 1^: ./common.hwarning:: 77'/*' within block comment [-Wcomment]: 1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./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 ^/* 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^: 45:./common.h1::78 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1:/* Minor fixes related to libchkpt conversion. warning^: '/*' within block comment [-Wcomment] ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC/* Revision 1.3 2000/06/02 13:32:14 kenny ^^ ./common.h./common.h::4780::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.h./common.h::4881::11:: warningwarning: : In file included from cleanup.cc:In file included from ecalc.cc:94: ./common.h:'/*' within block comment [-Wcomment]10:1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: 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:/* but avoids problems when accuracy is switched and we have to wipe out density15 :^1 : ./common.hwarning:: 86'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev./common.h :^87 :./common.h1::17 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h/* --Joe Kenny: 18^: 1./common.h:: 89warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning/* Revision 1.2 2000/03/28 15:45:31 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: /* Increased the MAX_BASIS and MAXIOFF to 4096'/*' within block comment [-Wcomment] ^ /* ./common.h^: 92:./common.h1::21 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning/* Revision 1.10 1999/11/11 21:15:13 localpsi: '/*' within block comment [-Wcomment]^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)'/*' within block comment [-Wcomment] ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:/* The backtransformation of the DIIS error vectors to the AO basis was not1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25/* 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]/* -TDC and EFV ^ ./common.h:26:1: /* that contains my psi files.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 101^: 1:./common.h :warning27: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: /* Revision 1.9 1999/11/04 19:24:28 localpsiwarning : ^'/*' within block comment [-Wcomment] ./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/* Removing libfile30 from the repository. I believe that all code reference: '/*' within block comment [-Wcomment]^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: /* to the library have also been properly removed. The current versionwarning : ^'/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the/* passes all test cases on my systems. ^^ ./common.h./common.h::10631::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning/* wavefunctions are different, it will guess again.: '/*' within block comment [-Wcomment]^ /*./common.h :^107 :1./common.h:: 33warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: /* Revision 1.8 1999/11/02 23:55:55 localpsiwarning : ^'/*' within block comment [-Wcomment] ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways../common.h :^35 :1./common.h:: 110warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ /*./common.h :^36 :./common.h1::111 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: /* 1. Added the capability to do UHF. All of the features available with the'/*' within block comment [-Wcomment] ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1/* other refrences have been added for UHF.: ^warning : '/*' within block comment [-Wcomment]./common.h :113:1/* -TDC: ^warning : ./common.h'/*' within block comment [-Wcomment]: 39:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :114/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]40 :1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^^ ./common.h:./common.h115::411::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:/* map) This entailed adding a pointer array right after the header in the SCF1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 116:1:/* -TDC warning^: '/*' within block comment [-Wcomment]./common.h :43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning/* section of file30 that pointed to all of the data for the SCF caclulation.: '/*' within block comment [-Wcomment]^ ./common.h:117:1: 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] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: /* Minor fixes related to libchkpt conversion.warning : ^'/*' within block comment [-Wcomment] ./common.h:46:1: warning: /* incorporated in this code.'/*' within block comment [-Wcomment] ^ ./common.h:119/* -TDC: 1^: warning./common.h: :'/*' within block comment [-Wcomment]47 :1/*: ^warning : ./common.h'/*' within block comment [-Wcomment]: 120:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 48:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous /* Revision 1.12 2002/04/03 02:06:01 janssen^ ^ ./common.h:./common.h121::491::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^/* guessing code. The code no longer uses OPENTYPE to specify the type of ./common.h^: 50./common.h::1122:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ /* Revision 1.11 2002/03/25 02:51:57 janssen./common.h :^123 :1./common.h:: 52warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet53 :^1 : ./common.hwarning:: 124'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^/* Revision 1.10 2001/06/29 20:39:27 evaleev ^./common.h :125./common.h::155:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^/* guess at any multplicity in a highspin case, provided enough electrons. ^./common.h :./common.h56::1261::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* /*^ ^./common.h :./common.h57::1271::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^/* Revision 1.7 1999/11/02 18:10:12 evaleev ^./common.h :58./common.h::1128:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment]/* Fixed the problem with iconv: The new versions of linux had iconv already ^/* ./common.h^: 59./common.h::1130:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:/* assigned to something else so I changed all references of it to scf_conv.131 :^1 : ./common.hwarning:: 60'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: '/*' within block comment [-Wcomment]^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown/* ^^ ./common.h./common.h::62133::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^/* Revision 1.5 1999/08/17 19:04:13 evaleev ./common.h^: 63./common.h::1134:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135/* Revision 1.7 2000/10/13 19:51:19 evaleev: 1^: warning./common.h: :'/*' within block comment [-Wcomment]65 :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]/* 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/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 1^: ./common.hwarning:: 137'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] 151/* Added Unrestricted Kohn-Sham DFT.210 ^: ./common.h:10:1:./common.h :warning63: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1:/* Revision 1.16 2004/05/03 04:32:40 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h: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. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run /*^ ^./common.h :./common.h13::671::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ /* correctly beccause of changes in mid-March 2004 to optking. ./common.h^: 68:./common.h1::14 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the/* ^^ ./common.h./common.h::6916::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17/* end the calculation as well as do the consistency check on the integrated: 1^: ./common.hwarning:: 70'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: '/*' within block comment [-Wcomment] ^ /*./common.h :^18 :./common.h1::72 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ /* AO basis, to avoid difficulties of transforming between MO and AO bases./common.h :73^: 1:./common.h :warning19: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ./common.h^: 20:./common.h1::74 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^/* ^./common.h :22./common.h::176:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect../common.h :77^: 1:./common.h :warning23: :'/*' within block comment [-Wcomment]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] /* 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:/* mathematically right.78 :^1 : ./common.hwarning:: 25'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:79:1:/* -TDC and EFV warning^: '/*' within block comment [-Wcomment] ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.3 2000/06/02 13:32:14 kenny^ ^ ./common.h:./common.h27::801::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1:/* Revision 1.15 2003/08/17 22:57:37 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:/*28 :^1 : ./common.hwarning:: 82'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global./common.h :^29 :1./common.h:: 83warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 30^: 1:./common.h :warning84: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^/* -TDC ^./common.h :85./common.h::132:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1/* Revision 1.14 2002/12/22 17:01:14 evaleev: ^warning : '/*' within block comment [-Wcomment]./common.h :34:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: 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/* attempted since it doesn't work.: '/*' within block comment [-Wcomment]^ /*./common.h :^88 :1./common.h:: 36warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.13 2002/11/24 22:52:17 crawdad ^/* ^./common.h :37./common.h::190:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev/* Merging the gbye-file30 branch into the main trunk. ^^ ./common.h./common.h::38:1: warning: 91'/*' within block comment [-Wcomment]: 1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* /* Increased the MAX_BASIS and MAXIOFF to 4096^ ^./common.h :40./common.h::192:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: 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 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1:/* 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:/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) warning^: '/*' within block comment [-Wcomment] ./common.h:/*98 :^1 : ./common.hwarning:: 44'/*' within block comment [-Wcomment]: 1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:99:1: 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1:/* Minor fixes related to libchkpt conversion. warning^: '/*' within block comment [-Wcomment] ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ /* -TDC ./common.h^: 101:./common.h1::47 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ /* ./common.h^: 102:./common.h1::48 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ /* Revision 1.12 2002/04/03 02:06:01 janssen ./common.h^'/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1/* Revision 1.12 2002/04/03 02:06:01 janssen: ^warning : '/*' within block comment [-Wcomment] ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^/* Finish changes to use new include paths for libraries. ^./common.h :./common.h69::501::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1:/* Revision 1.11 2002/03/25 02:51:57 janssen warning^: '/*' within block comment [-Wcomment] ./common.h:52:1/* density.: ^ ./common.h:71warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* libciomr.h -> libciomr/libciomr.h72 :^1 : ./common.hwarning:: 53'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.5 2000/07/10 18:03:30 sbrown: 54^: 1:./common.h :warning73: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning/* Enabling cscf to send over just the occupied SCF eigenvector for DFT: '/*' within block comment [-Wcomment]^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56/* calculations. Only done for the RHF case.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]75 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :57:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58/* Revision 1.4 2000/06/22 22:14:58 evaleev: 1^: warning./common.h: :'/*' within block comment [-Wcomment]77 :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] /* 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:/* 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 : ./common.h'/*' within block comment [-Wcomment]: 79:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:/* Revision 1.8 2000/12/05 19:40:02 sbrown1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 62:1/*: ^warning : ./common.h'/*' within block comment [-Wcomment]: 81:1: warning: '/*' within block comment [-Wcomment] /* /* Added Unrestricted Kohn-Sham DFT.^ ^./common.h :./common.h82::631::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1/* Revision 1.7 2000/10/13 19:51:19 evaleev: ^warning : '/*' within block comment [-Wcomment]./common.h :65:1: 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. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ./common.h^: 67./common.h::185:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: /* but avoids problems when accuracy is switched and we have to wipe out densitywarning : ^'/*' within block comment [-Wcomment] ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1/* 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. ^ /* end the calculation as well as do the consistency check on the integrated ./common.h^: 88:1:./common.h :warning70: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h/* density.: 89^: 1:./common.h :warning71: :'/*' within block comment [-Wcomment]1 : warning/*: '/*' within block comment [-Wcomment]^ ./common.h/*: 90^: 1./common.h:: 72warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ /* Revision 1.2 2000/03/28 15:45:31 evaleev ./common.h^: 73:./common.h1::91 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFT./common.h :^92 :1./common.h:: 74warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: /* Revision 1.10 1999/11/11 21:15:13 localpsiwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 97^: 1:./common.h :warning76: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)./common.h :^77 :1:./common.h :warning98: :'/*' within block comment [-Wcomment]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 ^ /* 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 :^100 :1./common.h:: 78warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ /* that contains my psi files. ./common.h^: 79:./common.h1::101 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1/* Revision 1.3 2000/06/02 13:32:14 kenny: ^warning : '/*' within block comment [-Wcomment]./common.h :80:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.9 1999/11/04 19:24:28 localpsi ./common.h^: 81:./common.h1::103 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:82:1: 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]/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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:./common.h86::491::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^/* matrices. Also added error message and exit if direct rohf singlet is ^./common.h :50./common.h::187:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:51:1: warning: /* attempted since it doesn't work.'/*' within block comment [-Wcomment] ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ /* --Joe Kenny./common.h :^52 :1./common.h:: 89warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ /* libciomr.h -> libciomr/libciomr.h./common.h :^90 :1./common.h:: 53warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:/* Revision 1.2 2000/03/28 15:45:31 evaleev1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:/* Increased the MAX_BASIS and MAXIOFF to 40961 :^ warning./common.h: :'/*' within block comment [-Wcomment]92 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1/* Modified cscf to use libpsio to store supermatrix files.: ^warning : ./common.h'/*' within block comment [-Wcomment]: 56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.10 1999/11/11 21:15:13 localpsi: 57^: 1:./common.h :warning97: :'/*' 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] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Fixed the problem with iconv: The new versions of linux had iconv already./common.h :^99 :1./common.h:: 59warning:: 1'/*' 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 ^ /* assigned to something else so I changed all references of it to scf_conv../common.h :^100 :1./common.h:: 60warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ /* that contains my psi files../common.h :^61 :1./common.h:: 101warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:/* Revision 1.8 2000/12/05 19:40:02 sbrown1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h/* Added Unrestricted Kohn-Sham DFT.: 103^: 1:./common.h :warning63: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: /* Revision 1.7 2000/10/13 19:51:19 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:65:1: 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] /* 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:/* everything works. Also if you specify no DOCC and SOCC and restart, if the67 :^1 : ./common.hwarning:: 106'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1/* wavefunctions are different, it will guess again.: ^warning : '/*' within block comment [-Wcomment]./common.h :107:1: warning: /* wavefunctions are different, it will guess again. ^ /* Added portions to separate out the correlation and exchange energy at the ./common.h:^107 :1: ./common.hwarning:: 69'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated /* Revision 1.8 1999/11/02 23:55:55 localpsi^ ^ ./common.h:./common.h70::1091::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /*/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^^ ./common.h./common.h::72110::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: /* Revision 1.5 2000/07/10 18:03:30 sbrownwarning : ^'/*' within block comment [-Wcomment] ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1/* Enabling cscf to send over just the occupied SCF eigenvector for DFT: warning^: '/*' within block comment [-Wcomment]./common.h :74:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1:/* calculations. Only done for the RHF case. warning^: '/*' within block comment [-Wcomment] ./common.h:/*75 :^1 : ./common.hwarning:: 114'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a /* Revision 1.4 2000/06/22 22:14:58 evaleev^ ^ ./common.h:./common.h115::771::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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] /* 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] /* section of file30 that pointed to all of the data for the SCF caclulation./* ^^ ./common.h./common.h::11779::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ /* Functions were added to libfile30 to account for this and they are./common.h :^80 :1./common.h:: 118warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:81:1: warning: /* incorporated in this code.'/*' within block comment [-Wcomment] ^ /*./common.h :^119 :./common.h1::82 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning/* 3. Updated and fixed all of the problems associated with my previous: '/*' within block comment [-Wcomment]^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning/* guessing code. The code no longer uses OPENTYPE to specify the type of: ^'/*' within block comment [-Wcomment] ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: /* occupation. The keword REFERENCE and MULTP can now be used to indicate anywarning : ^'/*' within block comment [-Wcomment] ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: ^warning : '/*' within block comment [-Wcomment]./common.h :124:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:/* 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] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. /* --Joe Kenny^ ^ ./common.h:./common.h126::891::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* /*^ ^ ./common.h./common.h::12790::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev/* Revision 1.2 2000/03/28 15:45:31 evaleev ^^ ./common.h./common.h::12891::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129/* Increased the MAX_BASIS and MAXIOFF to 4096: 1^: warning./common.h: :'/*' within block comment [-Wcomment]92 :1/*: ^warning : '/*' within block comment [-Wcomment]./common.h: 130:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1/* Revision 1.10 1999/11/11 21:15:13 localpsi: ^warning : '/*' within block comment [-Wcomment]./common.h :97:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)'/*' within block comment [-Wcomment] ^ /* ./common.h^: 98:./common.h1::133 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning/* Changed the default symmetric orthogonalization to the canonical: '/*' within block comment [-Wcomment]^ ./common.h:135:1: warning: /* that contains my psi files.'/*' within block comment [-Wcomment] ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1/* 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] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: 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 G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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]/* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1/* and a whole bunch of other codes has to be fixed to work with such basis sets.: ^warning : '/*' within block comment [-Wcomment]./common.h :141:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.8 1999/11/02 23:55:55 localpsi ./common.h^: 142:./common.h1::109 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: /* 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] /* ^ ./common.h:111:1: 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/* 1. Added the capability to do UHF. All of the features available with the: 145:^1 : ./common.hwarning:: 112'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ /* other refrences have been added for UHF../common.h :^146 :1./common.h:: 113warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 115:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: 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] /* section of file30 that pointed to all of the data for the SCF caclulation./* -Daniel ^^ ./common.h./common.h::117151::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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:103129::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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 /* Revision 1.6 1999/10/22 19:47:17 evaleev^ ^ ./common.h:./common.h131::1041::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h/* in G94 and also fixed restarting so that if you have different wavefuntions,: 132^: 1:./common.h :warning105: :'/*' within block comment [-Wcomment]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 /* Revision 1.5 1999/08/17 19:04:13 evaleev^ ^./common.h :./common.h106::1341::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ /* Changed the default symmetric orthogonalization to the canonical./common.h :^107 :1./common.h:: 135warning:: 1'/*' within block comment [-Wcomment]: 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:./common.h136::1091::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139/* other refrences have been added for UHF.: 1^: ./common.hwarning:: 113'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* 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] /* 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] /* ^/* map) This entailed adding a pointer array right after the header in the SCF ./common.h^: 142./common.h::1116:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning/* section of file30 that pointed to all of the data for the SCF caclulation.: '/*' within block comment [-Wcomment]^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^/* Functions were added to libfile30 to account for this and they are ^./common.h :144./common.h::1118:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:145:1:/* incorporated in this code. warning^: '/*' within block comment [-Wcomment] ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.3 1999/08/11 18:39:03 evaleev ^./common.h :120./common.h::1146:: 1: warning: '/*' within block comment [-Wcomment]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]/* 3. Updated and fixed all of the problems associated with my previous ^/* ^ ./common.h./common.h::148121::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1/* 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: ^warning : '/*' within block comment [-Wcomment]./common.h :123:1:/* -Daniel warning^: '/*' within block comment [-Wcomment] ./common.h:151:1: 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] warnings/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no generated. ^ ./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] /* ^ /* 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] 217 warnings/* generated. ^ ./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] /* ^ 318 warnings generated. 139 warnings generated. 140 warnings generated. 184 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 cscf.cc:6:1: warning: '/*' within block comment [-Wcomment] /*************************************************************************/ ^ 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:43:1: 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: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] 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] dmat.cc/* ^: 9cleanup.cc::1171:1:: warning: '/*' within block comment [-Wcomment]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:/* Revision 1.7 2000/12/05 19:40:03 sbrown119: 1^: warning: '/*' within block comment [-Wcomment] /* -TDCdmat.cc :^10 :cleanup.cc1:120:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:121:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ dmat.cc:11:1/* Revision 1.10 2002/03/25 02:17:36 janssen: ^warning : cleanup.cc'/*' within block comment [-Wcomment]: 122:1:/* warning : ^'/*' within block comment [-Wcomment] dmat.cc:12:1: 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] /* ^/* Revision 1.6 2000/07/10 18:03:30 sbrown cleanup.cc^: 124:1dmat.cc:: 13warning: :'/*' within block comment [-Wcomment]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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ dmat.cc:/* Some changes to cleanup et al. to write SCF-generated data to both old14 :^1 :cleanup.cc :warning126: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* file30 and new chkpt. ^ cleanup.cc:127:1:/* calculations. Only done for the RHF case. warning: ^'/*' within block comment [-Wcomment] dmat.cc/* -TDC: 15^: 1cleanup.cc:: 128warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* /*^ ^ dmat.cccleanup.cc::12916::11: :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/03/25 00:02:00 sherrill ^ cleanup.cc:130:1:/* Revision 1.5 2000/07/06 20:04:01 sbrown warning: ^'/*' within block comment [-Wcomment] dmat.cc:17/* Add libpsio: 1^: cleanup.ccwarning:: 131'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:132:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ /* Revision 1.7 2002/01/04 18:03:24 crawdaddmat.cc :^18 :cleanup.cc1::133 :1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* calculations. ^/* Minor change to set phase_check flag to true when starting from a core ^ cleanup.cc:134:1 : warning: dmat.cc'/*' within block comment [-Wcomment]: 19:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc/* guess. This is to allow correlated calculations that might have stopped: 20^ :1cleanup.cc:: 135:warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^ cleanup.cc:/* Revision 1.4 2000/06/26 19:04:09 sbrown136: 1^: warning: dmat.cc'/*' within block comment [-Wcomment] :21:/* -TDC1 :^ warningcleanup.cc: :'/*' within block comment [-Wcomment]137 :1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:138:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ /* Revision 1.6 2001/06/29 20:39:27 evaleev ^dmat.cc :cleanup.cc22::1391::1: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ dmat.cc:23:1: /* Modified cscf to use libpsio to store supermatrix files.warning : ^ cleanup.cc'/*' within block comment [-Wcomment]: 140:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:141:1: /* Revision 1.3 2000/06/22 22:14:59 evaleevwarning: '/*' within block comment [-Wcomment]^ dmat.cc:24:1: warning: /* Revision 1.5 2001/05/31 01:12:25 sherrill'/*' within block comment [-Wcomment] ^ 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] /* 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 1.4 2001/04/11 19:31:46 sherrill ^dmat.cc :cleanup.cc25::1451:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ dmat.cc:26:1: warning: /* I removed printing all MO's by default, since this gets pretty big'/*' within block comment [-Wcomment] ^ cleanup.cc:146:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmat.cc:27:/* and useless for many of the molecules of interest today. I added1 :^ warningcleanup.cc: :'/*' within block comment [-Wcomment]147: 1: warning/*: '/*' within block comment [-Wcomment]^ dmat.cc:28:1: warning: '/*' within block comment [-Wcomment] /*/* a nice subroutine to print out orbital eigenvalues. It seems ^^ cleanup.ccdmat.cc:148::291:: 1warning:: '/*' within block comment [-Wcomment] 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] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^/* I'll try to check later. ^ dmat.cccleanup.cc::30150::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 152:^1 : warningdmat.cc: :'/*' within block comment [-Wcomment] 31:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/* "Mo-projection-capable" INPUT. ^^ cleanup.ccdmat.cc::154:321::1 :warning: '/*' within block comment [-Wcomment]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:/* but avoids problems when accuracy is switched and we have to wipe out density warning : ^'/*' within block comment [-Wcomment] dmat.cc:33:1: 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] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmat.cc:34/* end the calculation as well as do the consistency check on the integrated: 1^: cleanup.ccwarning:: 158:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* density. ^ cleanup.cc:159/* attempted since it doesn't work.:1 :^ warning: '/*' within block comment [-Wcomment]dmat.cc :/*35 :^1 :cleanup.cc :warning160:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmat.cc:36:/* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev1 ^: warningcleanup.cc: :'/*' within block comment [-Wcomment]161: 1: /*warning: '/*' within block comment [-Wcomment]^ dmat.cc:37:1/* Started PSI 3 repository: ^ warning: cleanup.cc'/*' within block comment [-Wcomment]: 162:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:163:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ dmat.cc:38:1: /* Revision 1.7 1999/11/11 21:04:36 evaleevwarning : ^'/*' within block comment [-Wcomment] cleanup.cc:164:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository /* A very minor fix.^ ^ dmat.cccleanup.cc::16539::11: :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* ^ /*cleanup.cc :^185 :1:dmat.cc :warning: 40'/*' within block comment [-Wcomment]: 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] /* Revision 1.6 1999/11/17 19:40:45 evaleev ^ dmat.cc:41:1: 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] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. /* Revision 1.4 1999/10/11 17:03:17 evaleev ^^ cleanup.cc:dmat.cc189::142:: 1warning: :'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* ^ dmat.cc:43:1/* Modified the location of nmo in mconst array in file 30.: ^ warning: cleanup.cc:'/*' within block comment [-Wcomment]190 :1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:191:1: warning: /* Revision 1.5 1999/11/02 23:23:42 evaleev'/*' within block comment [-Wcomment] ^ dmat.cc:44:1: warning/* Revision 1.3 1999/08/19 14:44:16 evaleev: '/*' within block comment [-Wcomment]^ cleanup.cc:192:1: warning: '/*' within block comment [-Wcomment] /* Commented out a line in dmat.. /* Tiny fix in cleanup().^ ^ dmat.cccleanup.cc::45193::11:: warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* cleanup.cc:^194 :1dmat.cc: :warning46: :'/*' within block comment [-Wcomment]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] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ dmat.cc:47:1: warning: '/*' within block comment [-Wcomment]/* Changed the default symmetric orthogonalization to the canonical ^ cleanup.cc:196:1: warning: /* Direct SCF improved'/*' within block comment [-Wcomment] ^ dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat.cccleanup.cc::49197::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ cleanup.ccdmat.cc:198::501::1 :warning : '/*' within block comment [-Wcomment]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/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: '/*' within block comment [-Wcomment] ^ dmat.cc:51:1: warning: '/*' within block comment [-Wcomment] /*/* longer a square matrix. Had to rework some routines in libfile30, and add ^^ cleanup.ccdmat.cc:200::521::1 warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* some. The progrem prints out a warning if near-linear dependencies are ^ /* Revision 1.2 1999/08/17 19:04:14 evaleevcleanup.cc :^201: 1:dmat.cc warning:: 53'/*' within block comment [-Wcomment]: 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] /* Changed the default symmetric orthogonalization to the canonical ^/* work with such basis sets. ^ dmat.cccleanup.cc::54203::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' 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/* orthogonalization. Now, if near-linear dependencies in the basis are found,: ^warning : '/*' within block comment [-Wcomment] dmat.cc:55:1: 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 */ ^ /* 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] /* ^ /* 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 ^ 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 ^ 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] /* 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 ^ 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 ^ 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:16:1findit.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] /* ^ : 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 ^ 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 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] 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] /* 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. /* 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: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 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.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. ^ 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] /* 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: ^ ./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: ./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]: '/*' within block comment [-Wcomment] /* ^ /* ./common.h^: 90:1: ./common.hwarning:: 64'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1/* Revision 1.7 2000/10/13 19:51:19 evaleev: ^warning : '/*' within block comment [-Wcomment]./common.h :65:1: 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/* 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/* Revision 1.10 1999/11/11 21:15:13 localpsi: 67^: 1:./common.h :warning97: :'/*' within block comment [-Wcomment]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] /* 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/* Added portions to separate out the correlation and exchange energy at the: 99^: 1:./common.h :warning69: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h/* end the calculation as well as do the consistency check on the integrated: 100^: 1:./common.h :warning70: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* that contains my psi files./* density. ^^ ./common.h./common.h::10171:1::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* /*^ ^ ./common.h:./common.h72::1021::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^/* Revision 1.9 1999/11/04 19:24:28 localpsi ^./common.h :73./common.h::1103:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix./common.h :^74 :1./common.h:: 104warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, /*^ ^./common.h :./common.h105::761::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77/* everything works. Also if you specify no DOCC and SOCC and restart, if the: 1^: warning./common.h: :'/*' within block comment [-Wcomment]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:/* 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).108 :1^: warning./common.h: :'/*' within block comment [-Wcomment]78 :1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.8 1999/11/02 23:55:55 localpsi./common.h :^79 :1./common.h:: 109warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 110^: 1:./common.h :warning81: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:/*111 :^1 :./common.h :warning82: :'/*' within block comment [-Wcomment]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.hIn file included from dmat_2.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] 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] :145:1: warning/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: '/*' within block comment [-Wcomment]^ formgc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ /* Added some checks on the lowest eigenvalue of the overlap matrix.formgc.cc :^24 :1./common.h:: 147warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1/* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev: ^warning : formgc.cc'/*' within block comment [-Wcomment]: 25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1:/* Added a version of CSCF that can work with CINTS. warning^: '/*' within block comment [-Wcomment] formgc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* 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] /* ^ /* 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] /* ^ /* 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] 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 referenceIn 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] /* 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] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: 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] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h/* passes all test cases on my systems.: 117^: 1:./common.h :warning31: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning/* Functions were added to libfile30 to account for this and they are: '/*' within block comment [-Wcomment]^ /*./common.h :^118 :1./common.h:: 33warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1/* Revision 1.14 2002/12/22 17:01:14 evaleev: ^warning : '/*' within block comment [-Wcomment]./common.h :34:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 120:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. /* 3. Updated and fixed all of the problems associated with my previous^ ^ ./common.h:./common.h35::1211::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122/* Revision 1.13 2002/11/24 22:52:17 crawdad: 1^: ./common.hwarning:: 37'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any/* Merging the gbye-file30 branch into the main trunk. ^^ ./common.h./common.h::12338::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ./common.h^: 40./common.h::1124:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1/* 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] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons./* -TDC ^^ ./common.h./common.h::12643::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.h./common.h::12744::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^./common.h :128./common.h::145:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1:/* Minor fixes related to libchkpt conversion. warning^: '/*' within block comment [-Wcomment]./common.h :46/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]130 :1: /* -TDCwarning : '/*' within block comment [-Wcomment]^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.6 1999/10/22 19:47:17 evaleev ^^ ./common.h./common.h::48131::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49/* 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] /* ^ ./common.h:133:/* Finish changes to use new include paths for libraries.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 50:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.5 1999/08/17 19:04:13 evaleev./common.h :^51 :1./common.h:: 134warning:: 1'/*' within block comment [-Wcomment]: 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: /* 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] /* ^ 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./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] : '/*' 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 1.8 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: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] /* ^ cscf.cc:270:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cscf.cc:270:13: note: place parentheses around the assignment to silence this warning 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:400:14diis.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) { ^ == diis.cc:138:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis.cc:138:10: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis.cc:138:10: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == dmat.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) { ^ == 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: note: use '==' to turn this assignment into an equality comparison if (nso=s->num_so) ^ == 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) { ^ == :15: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == dmat_2.cccleanup.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) { ^ == :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) { ^ == cleanup.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:546:7: 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: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) { ^ == 139 warnings generated. cleanup.cc:875:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn = s->num_so){ ~~~^~~~~~~~~~~ cleanup.cc:875:11: note: place parentheses around the assignment to silence this warning if(nn = s->num_so){ ^ ( ) cleanup.cc:875:11: 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 formgo.cc -o formgo.o 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 form_vec.cc -o form_vec.o 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(); ^ ( ) 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) { ^ == 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 ^ 143 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 155 warnings generated. 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: warningg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 : '/*' 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 ^formgc.cc: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) { ^ == 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 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 ^ gprgid.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:15:1: 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 ^ 219 warnings generated. 196 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 12 warnings generated. 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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 rdtwo.cc -o rdtwo.o 156 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 init_scf.cc: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:159 warnings generated. 45:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.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 scf_input.cc -o scf_input.o :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 ^ 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] /* 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] /* ^ 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] 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/* 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] /* ^ : '/*' 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] /* ^ 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: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] 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 ^ 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 ^ /* 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 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: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:In file included from 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 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] ^ ./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: /* 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.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 '/*' 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] ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1:/* that contains my psi files. warning^: '/*' within block comment [-Wcomment] ./common.h:/*101 :^1 : ./common.hwarning:: 127'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: /* Revision 1.9 1999/11/04 19:24:28 localpsiwarning : ^'/*' within block comment [-Wcomment] ./common.h:103:1: /* Direct SCF improvedwarning : ^'/*' within block comment [-Wcomment] ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mixwarning : ^'/*' within block comment [-Wcomment] ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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:/* everything works. Also if you specify no DOCC and SOCC and restart, if the133 :^1 : ./common.hwarning:: 106'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:/* wavefunctions are different, it will guess again.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1:/* Changed the default symmetric orthogonalization to the canonical warning^: '/*' within block comment [-Wcomment] ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: 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/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 111^: 1:./common.h :warning137: :'/*' 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/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 112^: 1:./common.h :warning138: :'/*' 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some./* ^^ ./common.h./common.h::139114::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ./common.h^: 115:./common.h1::140 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets../common.h :^116 :./common.h1::141 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning/* Revision 1.4 1999/08/11 19:24:53 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:143:1: 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] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^/* incorporated in this code. ^./common.h :144./common.h::1119:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* /*^ ^./common.h :./common.h145::1201::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1/* 3. Updated and fixed all of the problems associated with my previous: ^warning : '/*' within block comment [-Wcomment]./common.h :121:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1:/* guessing code. The code no longer uses OPENTYPE to specify the type of warning^: '/*' within block comment [-Wcomment] ./common.h:/*122 :^1 : ./common.hwarning:: 148'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ /* occupation. The keword REFERENCE and MULTP can now be used to indicate any./common.h :^149 :1./common.h:: 123:warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^./common.h :150./common.h::1124:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: 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: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: 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] In file included from rdone.cc:56: /* everything works. Also if you specify no DOCC and SOCC and restart, if the./common.h :^10 :./common.h1::106 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad/* wavefunctions are different, it will guess again. ^^ ./common.h:./common.h107::111::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi: 12^: 1./common.h:: 109warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^ ^ ./common.h:./common.h13::1101::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: 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 ^ /* 1. Added the capability to do UHF. All of the features available with the./common.h :^15 :./common.h1::112 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* ^^ ./common.h./common.h::17114::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^^ ./common.h./common.h::11518::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases/* map) This entailed adding a pointer array right after the header in the SCF ^^ ./common.h./common.h::19116::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1:/* section of file30 that pointed to all of the data for the SCF caclulation. warning^: '/*' within block comment [-Wcomment] ./common.h:/*117 :^1 : ./common.hwarning:: 21'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad^ ^./common.h :./common.h118::221::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: 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:: '/*' 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] /* ^ 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 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] /* 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] In file included from scf_input.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] /* 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] /* 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: /* end the calculation as well as do the consistency check on the integratedwarning : ^'/*' within block comment [-Wcomment] ./common.h:70/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 79:1: warning/* density.: '/*' within block comment [-Wcomment]^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.3 2000/06/02 13:32:14 kenny ^^ ./common.h:./common.h72::801::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: /* Revision 1.5 2000/07/10 18:03:30 sbrownwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 73^: 1:./common.h :warning82: :'/*' 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/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: 1^: warning./common.h: :'/*' within block comment [-Wcomment]83 :1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of /*^ ^ ./common.h:./common.h84::761::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 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: /* 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).'/*' within block comment [-Wcomment] ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* matrices. Also added error message and exit if direct rohf singlet is79 :^1 : ./common.hwarning:: 87'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ /* attempted since it doesn't work../common.h :^80 :1./common.h:: 88warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:81:/* --Joe Kenny1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 89:1/*: ^warning : ./common.h'/*' within block comment [-Wcomment]: 82:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global^ ^ ./common.h:./common.h91::831::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of warning^: '/*' within block comment [-Wcomment] ./common.h:/*84 :^1 : ./common.hwarning: '/*' within block comment [-Wcomment]: 96:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/* Revision 1.10 1999/11/11 21:15:13 localpsi ^^ ./common.h./common.h::8597::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)/* but avoids problems when accuracy is switched and we have to wipe out density ^^ ./common.h./common.h::9886::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1/* attempted since it doesn't work.: ^warning : '/*' within block comment [-Wcomment]./common.h :88:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h/* --Joe Kenny: 101^: 1./common.h:: 89warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h/*: 102^: 1./common.h:: 90warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ /* Revision 1.2 2000/03/28 15:45:31 evaleev./common.h :^103 :1./common.h:: 91warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix./common.h :^92 :1./common.h:: 104warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^/* Revision 1.10 1999/11/11 21:15:13 localpsi ^./common.h :105./common.h::197:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ./common.h^: 106:./common.h1::98 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: /* wavefunctions are different, it will guess again.warning : ^'/*' within block comment [-Wcomment] ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: /* 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] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109/* that contains my psi files.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]101 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: /* 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] /* /* Revision 1.9 1999/11/04 19:24:28 localpsi^ ^ ./common.h:./common.h111::1031::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix^ ^ ./common.h:./common.h112::1041::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning/* in G94 and also fixed restarting so that if you have different wavefuntions,: '/*' within block comment [-Wcomment]^ /*./common.h :^105 :1./common.h:: 114warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ./common.h^: 106:./common.h1::115 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: /* map) This entailed adding a pointer array right after the header in the SCFwarning : ^'/*' within block comment [-Wcomment] ./common.h:/*116 :^1 :./common.h :warning108: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^/* section of file30 that pointed to all of the data for the SCF caclulation. ./common.h^: 109./common.h::1117:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^/* Functions were added to libfile30 to account for this and they are ./common.h^: 110./common.h::1118:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:111:1: /* incorporated in this code.warning : ^'/*' within block comment [-Wcomment] ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: /* 1. Added the capability to do UHF. All of the features available with thewarning : ^'/*' within block comment [-Wcomment] ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ /* other refrences have been added for UHF. ./common.h^: 121:./common.h1::113 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: 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] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:/* incorporated in this code.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 119:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 127:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 120:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ /* Direct SCF improved./common.h :^121 :./common.h1::129 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning/* Revision 1.6 1999/10/22 19:47:17 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1:/* 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/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: '/*' within block comment [-Wcomment]^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: 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] /* 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: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] /* ^ formgo.cc: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) { ^ == 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. init_scf.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)); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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.ccpackit_o.cc178 warnings generated. :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: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) { ^ == :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) { ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 packit_o.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) { ^ == rotate_vector.cc: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) { ^ == 187 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.cc -o schmit.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.cc: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_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_iter.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2004/05/03 04:32:40 crawdad ^ scf_iter.cc:10:1 scf_input.cc:305:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_input.cc: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) { ^ == : 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 ^ 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 ^ 220 warnings generated. rdtwo.cc: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) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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) { ^ ( ) 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) { ^ ( ) scf_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 ^ 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 ^ 190 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 shalf.cc -o shalf.o 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 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] /* ^ 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 ^ 153 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 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 ^ 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 guess.cc -o guess.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: 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: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] 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:108:1333 warnings generated. /* 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] /* 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] /* ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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: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 ^ 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: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 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 ^In file included from check_rot.cc./common.h::2030: :1: ./common.hwarning:: 10'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: 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] /* -TDC ^ /* that contains my psi files. ./common.h^: 32./common.h::1101:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* ^./common.h :./common.h33::1021::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev /* Revision 1.9 1999/11/04 19:24:28 localpsi^ ^ ./common.h./common.h::34103::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^./common.h :104./common.h::135:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: /* Revision 1.13 2002/11/24 22:52:17 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ /* Merging the gbye-file30 branch into the main trunk. ./common.h^: 106./common.h::138:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1:/* wavefunctions are different, it will guess again. warning^: '/*' within block comment [-Wcomment] ./common.h:/*107 :^1 : ./common.hwarning:: 40'/*' within block comment [-Wcomment]: 1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:/* Revision 1.8 1999/11/02 23:55:55 localpsi1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 109:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ /* -TDC ./common.h^: 110./common.h::143:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* ^./common.h :111./common.h::144:: 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. Added the capability to do UHF. All of the features available with the: 1^: warning./common.h: :'/*' within block comment [-Wcomment]112 :1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:/* other refrences have been added for UHF.46 :^1 : ./common.hwarning:: 113'/*' within block comment [-Wcomment]: 1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 47^: 1:./common.h :warning114: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a /* Revision 1.12 2002/04/03 02:06:01 janssen^ ^ ./common.h:./common.h115::491::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h/* map) This entailed adding a pointer array right after the header in the SCF: 50^: 1:./common.h :warning116: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. /* Revision 1.11 2002/03/25 02:51:57 janssen^ ^ ./common.h./common.h::11752::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:/* Functions were added to libfile30 to account for this and they are1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 118:/*1 :^ warning./common.h: :'/*' within block comment [-Wcomment]54 :1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning/* Revision 1.10 2001/06/29 20:39:27 evaleev: '/*' within block comment [-Wcomment]^ /*./common.h :^55 :1./common.h:: 120warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:/* 3. Updated and fixed all of the problems associated with my previous1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 121:/*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/* guessing code. The code no longer uses OPENTYPE to specify the type of ^^ ./common.h./common.h::58122::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already /* occupation. The keword REFERENCE and MULTP can now be used to indicate any^ ^ ./common.h:./common.h59::1231::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet^ ^ ./common.h:./common.h60::1241::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125/* Revision 1.8 2000/12/05 19:40:02 sbrown: 1^: ./common.hwarning:: 62'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ /* guess at any multplicity in a highspin case, provided enough electrons../common.h :^63 :1./common.h:: 126warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ /*./common.h :^64 :1./common.h:: 127warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ /* Revision 1.7 1999/11/02 18:10:12 evaleev./common.h :^65 :1./common.h:: 128warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: 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./common.h::13066::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: /* Revision 1.6 1999/10/22 19:47:17 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^/* Added portions to separate out the correlation and exchange energy at the ./common.h^: 133./common.h::169:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: /* end the calculation as well as do the consistency check on the integrated'/*' within block comment [-Wcomment] ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ /* Changed the default symmetric orthogonalization to the canonical ./common.h^: 71:./common.h1::135 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^/* Revision 1.5 2000/07/10 18:03:30 sbrown ./common.h^: 136./common.h::173:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^^ ./common.h./common.h::13774::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:/* 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: ./common.h'/*' within block comment [-Wcomment]: 76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some. ./common.h^: 77:./common.h1::139 :warning1: :'/*' within block comment [-Wcomment] 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] /* 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] /* ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets../common.h :^79 :1./common.h:: 141warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142/* Revision 1.3 2000/06/02 13:32:14 kenny: 1^: warning./common.h: :'/*' within block comment [-Wcomment]80 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.4 1999/08/11 19:24:53 evaleev: 81^: 1:./common.h :warning143: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global./common.h :^144 :1./common.h:: 83warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ /* Revision 1.3 1999/08/11 18:39:03 evaleev./common.h :^84 :1./common.h:: 146warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^/* Added some checks on the lowest eigenvalue of the overlap matrix. ^./common.h :85./common.h::1147:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1/* Revision 1.2 1999/07/24 18:13:49 crawdad: ^warning : '/*' within block comment [-Wcomment]./common.h :149:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: /* 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] /* attempted since it doesn't work. ^ /* -Daniel ./common.h^: 88:./common.h1::151 :warning1: :'/*' within block comment [-Wcomment] 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 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] 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/* 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] /* ^ :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 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] /* ^ 146 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 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_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) { ^ == scf_iter_2.cc: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 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) { ^ == 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.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) ^ == 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) ^ == schmit.cc:52:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ schmit.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) { ^ == 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 init_uhf.cc -o init_uhf.o 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) { ^ == 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 cmatsplit.cc -o cmatsplit.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) { ^ == 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) { ^ == 159 warnings generated. 196 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 dmatuhf.cc -o dmatuhf.o 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 ^ ./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] /* ^ 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) ^ ( ) 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:findit_uhf.cc: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] 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 ^ 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] /* ^ /* 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 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] /* ^ 140 warnings generated. ./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.hg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 :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] /* ^ 140 warnings generated. 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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: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] 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: 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] 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/* 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] /* ^ '/*' 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] : '/*' 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:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT warning : ^'/*' within block comment [-Wcomment] /*./common.h :^140 :1:./common.h :warning72: :'/*' 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. /* Revision 1.5 2000/07/10 18:03:30 sbrown^ ^./common.h :141:./common.h1::73 :warning1: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ./common.h^: 143:1./common.h: :warning74: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.^ ^ ./common.h./common.h::75144::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* /*^ ^./common.h :145./common.h::1:76 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1/* Revision 1.4 2000/06/22 22:14:58 evaleev: warning^: '/*' within block comment [-Wcomment] ./common.h:77:1: 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] /* 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^/* ./common.h^: 150:1./common.h:: 79warning: :'/*' within block comment [-Wcomment]1 : warning: /* -Daniel'/*' within block comment [-Wcomment] ^ ./common.h:151:1: 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] /* 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. /* '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] /* ^ 238 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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 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] /* ^ 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 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.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: ^ ./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: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] /* ^ 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 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. 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] ^ ./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 ^ /* 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: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: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] /* ^ 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:136:10: 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) { ^ == 139 warnings generated. 165 warnings generated. 139 warnings generated. 139 warnings generated. 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) { ^ == schmit_uhf.ccdiis2_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) { ^ == :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) { ^ == 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) { ^ == 197 warnings generated. 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) { ^ == 207 warnings generated. 169 warnings generated. 139 warnings generated. 148 warnings generated. 143 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' ... Making in transqt ... make[5]: Entering directory '/«PKGBUILDDIR»/src/bin/transqt' 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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_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)) { ~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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)) { ^ == transqt.cc: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 dpkg-buildpackage: error: debian/rules build-arch gave error exit status 2 debian/rules:9: recipe for target 'build-arch' failed ──────────────────────────────────────────────────────────────────────────────── Build finished at 20140617-1306 Finished ──────── E: Build failure (dpkg-buildpackage died) ┌──────────────────────────────────────────────────────────────────────────────┐ │ Cleanup │ └──────────────────────────────────────────────────────────────────────────────┘ Purging /«BUILDDIR» Not cleaning session: cloned chroot in use ┌──────────────────────────────────────────────────────────────────────────────┐ │ Summary │ └──────────────────────────────────────────────────────────────────────────────┘ Build Architecture: amd64 Build-Space: 67324 Build-Time: 130 Distribution: unstable Fail-Stage: build Host Architecture: amd64 Install-Time: 60 Job: psicode_3.4.0-5 Machine Architecture: amd64 Package: psicode Package-Time: 223 Source-Version: 3.4.0-5 Space: 67324 Status: attempted Version: 3.4.0-5clang1 ──────────────────────────────────────────────────────────────────────────────── Finished at 20140617-1306 Build needed 00:03:43, 67324k disc space DC-Status: Failed 224.105336254s DC-Time-Estimation: 224.105336254 versus expected 683 (r/m: 2.0476739707165685 ; m: 224.105336254)