DC-Build-Header: psicode 3.4.0-5 / 2014-01-06 01:44:44 +0000 DC-Task: source:psicode version:3.4.0-5 architecture:any chroot:unstable esttime:655 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-172-31-13-67.us-west-2.compute.internal ╔══════════════════════════════════════════════════════════════════════════════╗ ║ psicode 3.4.0-5clang1 (amd64) 06 Jan 2014 01:44 ║ ╚══════════════════════════════════════════════════════════════════════════════╝ 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-7LDevt/psicode-3.4.0' with '«PKGBUILDDIR»' I: NOTICE: Log filtering will replace 'build/psicode-7LDevt' with '«BUILDDIR»' I: NOTICE: Log filtering will replace 'var/lib/schroot/mount/unstable-amd64-sbuild-3a05fada-79fc-4618-9976-b74e15ddbcea' 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 2014-01-04-1439.27.pdiff [11.3 kB] Get:6 http://localhost:9999 unstable/main 2014-01-04-1439.27.pdiff [11.3 kB] Get:7 http://localhost:9999 unstable/main amd64 2014-01-04-1439.27.pdiff [11.8 kB] Get:8 http://localhost:9999 unstable/main 2014-01-04-1439.27.pdiff [1898 B] Get:9 http://localhost:9999 unstable/main amd64 2014-01-04-1439.27.pdiff [11.8 kB] Get:10 http://localhost:9999 unstable/main 2014-01-04-2039.41.pdiff [12.3 kB] Get:11 http://localhost:9999 unstable/main 2014-01-04-1439.27.pdiff [1898 B] Get:12 http://localhost:9999 unstable/main amd64 2014-01-04-2039.41.pdiff [24.3 kB] Get:13 http://localhost:9999 unstable/main 2014-01-04-2039.41.pdiff [12.3 kB] Get:14 http://localhost:9999 unstable/main 2014-01-04-2039.41.pdiff [2358 B] Get:15 http://localhost:9999 unstable/main amd64 2014-01-04-2039.41.pdiff [24.3 kB] Get:16 http://localhost:9999 unstable/main 2014-01-05-0239.35.pdiff [9640 B] Get:17 http://localhost:9999 unstable/main 2014-01-04-2039.41.pdiff [2358 B] Get:18 http://localhost:9999 unstable/main amd64 2014-01-05-0239.35.pdiff [18.3 kB] Get:19 http://localhost:9999 unstable/main 2014-01-05-0239.35.pdiff [9640 B] Get:20 http://localhost:9999 unstable/main 2014-01-05-0239.35.pdiff [504 B] Get:21 http://localhost:9999 unstable/main amd64 2014-01-05-0239.35.pdiff [18.3 kB] Get:22 http://localhost:9999 unstable/main 2014-01-05-0840.32.pdiff [4885 B] Get:23 http://localhost:9999 unstable/main 2014-01-05-0239.35.pdiff [504 B] Get:24 http://localhost:9999 unstable/main amd64 2014-01-05-0840.32.pdiff [3950 B] Get:25 http://localhost:9999 unstable/main 2014-01-05-0840.32.pdiff [4885 B] Get:26 http://localhost:9999 unstable/main 2014-01-05-0840.32.pdiff [214 B] Get:27 http://localhost:9999 unstable/main amd64 2014-01-05-0840.32.pdiff [3950 B] Get:28 http://localhost:9999 unstable/main 2014-01-05-1438.24.pdiff [7183 B] Get:29 http://localhost:9999 unstable/main 2014-01-05-0840.32.pdiff [214 B] Get:30 http://localhost:9999 unstable/main amd64 2014-01-05-1438.24.pdiff [3882 B] Get:31 http://localhost:9999 unstable/main 2014-01-05-1438.24.pdiff [7183 B] Get:32 http://localhost:9999 unstable/main 2014-01-05-1438.24.pdiff [1111 B] Get:33 http://localhost:9999 unstable/main amd64 2014-01-05-1438.24.pdiff [3882 B] Get:34 http://localhost:9999 unstable/main 2014-01-05-2041.02.pdiff [20.2 kB] Get:35 http://localhost:9999 unstable/main 2014-01-05-1438.24.pdiff [1111 B] Get:36 http://localhost:9999 unstable/main amd64 2014-01-05-2041.02.pdiff [17.0 kB] Get:37 http://localhost:9999 unstable/main 2014-01-05-2041.02.pdiff [20.2 kB] Get:38 http://localhost:9999 unstable/main 2014-01-05-2041.02.pdiff [2166 B] Get:39 http://localhost:9999 unstable/main amd64 2014-01-05-2041.02.pdiff [17.0 kB] Get:40 http://localhost:9999 unstable/main 2014-01-05-2041.02.pdiff [2166 B] Fetched 382 kB in 24s (15.4 kB/s) Reading package lists... Reading package lists... Building dependency tree... Reading state information... The following packages will be upgraded: libterm-ui-perl 1 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. Need to get 19.1 kB of archives. After this operation, 1024 B of additional disk space will be used. Get:1 http://localhost:9999/debian/ unstable/main libterm-ui-perl all 0.42-1 [19.1 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 19.1 kB in 0s (541 kB/s) (Reading database ... 13944 files and directories currently installed.) Preparing to unpack .../libterm-ui-perl_0.42-1_all.deb ... Unpacking libterm-ui-perl (0.42-1) over (0.38-1) ... Setting up libterm-ui-perl (0.42-1) ... ┌──────────────────────────────────────────────────────────────────────────────┐ │ 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 2s (2788 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-4.8-dev libobjc4 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-4.8-dev libobjc4 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. Need to get 19.9 MB of archives. After this operation, 82.1 MB of additional disk space will be used. Get:1 http://localhost:9999/debian/ unstable/main libffi6 amd64 3.0.13-10 [19.3 kB] Get:2 http://localhost:9999/debian/ unstable/main libllvm3.4 amd64 1:3.4-1 [6528 kB] Get:3 http://localhost:9999/debian/ unstable/main libobjc4 amd64 4.8.2-11 [110 kB] Get:4 http://localhost:9999/debian/ unstable/main libobjc-4.8-dev amd64 4.8.2-11 [370 kB] Get:5 http://localhost:9999/debian/ unstable/main libclang1-3.4 amd64 1:3.4-1 [3526 kB] Get:6 http://localhost:9999/debian/ unstable/main libclang-common-3.4-dev amd64 1:3.4-1 [516 kB] Get:7 http://localhost:9999/debian/ unstable/main clang-3.4 amd64 1:3.4-1 [8878 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 19.9 MB in 1s (19.6 MB/s) Selecting previously unselected package libffi6:amd64. (Reading database ... 13944 files and directories currently installed.) Preparing to unpack .../libffi6_3.0.13-10_amd64.deb ... Unpacking libffi6:amd64 (3.0.13-10) ... Selecting previously unselected package libllvm3.4:amd64. Preparing to unpack .../libllvm3.4_1%3a3.4-1_amd64.deb ... Unpacking libllvm3.4:amd64 (1:3.4-1) ... Selecting previously unselected package libobjc4:amd64. Preparing to unpack .../libobjc4_4.8.2-11_amd64.deb ... Unpacking libobjc4:amd64 (4.8.2-11) ... Selecting previously unselected package libobjc-4.8-dev:amd64. Preparing to unpack .../libobjc-4.8-dev_4.8.2-11_amd64.deb ... Unpacking libobjc-4.8-dev:amd64 (4.8.2-11) ... Selecting previously unselected package libclang1-3.4:amd64. Preparing to unpack .../libclang1-3.4_1%3a3.4-1_amd64.deb ... Unpacking libclang1-3.4:amd64 (1:3.4-1) ... Selecting previously unselected package libclang-common-3.4-dev. Preparing to unpack .../libclang-common-3.4-dev_1%3a3.4-1_amd64.deb ... Unpacking libclang-common-3.4-dev (1:3.4-1) ... Selecting previously unselected package clang-3.4. Preparing to unpack .../clang-3.4_1%3a3.4-1_amd64.deb ... Unpacking clang-3.4 (1:3.4-1) ... Setting up libffi6:amd64 (3.0.13-10) ... Setting up libllvm3.4:amd64 (1:3.4-1) ... Setting up libobjc4:amd64 (4.8.2-11) ... Setting up libobjc-4.8-dev:amd64 (4.8.2-11) ... Setting up libclang1-3.4:amd64 (1:3.4-1) ... Setting up libclang-common-3.4-dev (1:3.4-1) ... Setting up clang-3.4 (1:3.4-1) ... Processing triggers for libc-bin (2.17-97) ... + echo 'Replace gcc, g++ & cpp by clang' Replace gcc, g++ & cpp by clang + VERSIONS='4.6 4.7 4.8' + cd /usr/bin + for VERSION in '$VERSIONS' + rm -f g++-4.6 gcc-4.6 cpp-4.6 + ln -s clang++ g++-4.6 + ln -s clang gcc-4.6 + ln -s clang cpp-4.6 + for VERSION in '$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 + 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 + cd - /«BUILDDIR» + echo 'Block the installation of new gcc version' Block the installation of new gcc version + dpkg --set-selections + echo 'gcc-4.6 hold' + dpkg --set-selections + echo 'cpp-4.6 hold' + dpkg --set-selections + echo 'g++-4.6 hold' + dpkg --set-selections + echo 'gcc-4.7 hold' + dpkg --set-selections + echo 'cpp-4.7 hold' + dpkg --set-selections + echo 'g++-4.7 hold' + dpkg --set-selections + echo 'gcc-4.8 hold' + dpkg --set-selections + echo 'cpp-4.8 hold' + dpkg --set-selections + echo 'g++-4.8 hold' + echo 'Check if gcc, g++ & cpp are actually clang' Check if gcc, g++ & cpp are actually clang + grep clang + gcc --version + grep clang + cpp --version + grep clang + g++ --version 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-vfL81U/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/766 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 ... 14105 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-nQlQiW/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-4.8 groff-base intltool-debian libasprintf0c2 libavahi-client3 libavahi-common-data libavahi-common3 libblas-dev libblas3 libcairo2 libcroco3 libcups2 libcupsfilters1 libcupsimage2 libdbus-1-3 libdrm2 libegl1-mesa libexpat1 libfontconfig1 libfreetype6 libgbm1 libgcrypt11 libgfortran-4.8-dev libgfortran3 libgl1-mesa-glx libglapi-mesa libglib2.0-0 libgnutls26 libgpg-error0 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libharfbuzz0b libice6 libicu52 libidn11 libijs-0.35 libint-dev libint1 libjasper1 libjbig0 libjbig2dec0 libjpeg8 libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-3 libkrb5support0 liblapack-dev liblapack3 liblcms1 liblcms2-2 libllvm3.3 libmagic1 libopenjpeg2 libp11-kit0 libpaper-utils libpaper1 libpipeline1 libpixman-1-0 libpng12-0 libpoppler19 libptexenc1 libsigsegv2 libsm6 libtasn1-3 libtiff5 libtool libudev1 libunistring0 libwayland-client0 libwayland-server0 libx11-6 libx11-data libx11-xcb1 libxau6 libxaw7 libxcb-dri2-0 libxcb-glx0 libxcb-render0 libxcb-shape0 libxcb-shm0 libxcb-xfixes0 libxcb1 libxdamage1 libxdmcp6 libxext6 libxfixes3 libxml2 libxmu6 libxpm4 libxrender1 libxt6 libxxf86vm1 luatex 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-4.8-multilib gfortran-4.8-doc libgfortran3-dbg groff cups-common rng-tools krb5-doc krb5-user libjasper-runtime liblcms-utils 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-unfonts-core perl-tk gv postscript-viewer xpdf-reader pdf-viewer gvfs-bin Recommended packages: curl wget lynx-cur libasprintf-dev libgettextpo-dev dbus libegl1-mesa-drivers libgl1-mesa-dri libglib2.0-data shared-mime-info fonts-droid krb5-locales libltdl-dev xml-core texlive-luatex libmail-sendmail-perl lmodern python ruby wish texlive-latex-base-doc texlive-latex-recommended-doc latex-xcolor latex-beamer 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-4.8 groff-base intltool-debian libasprintf0c2 libavahi-client3 libavahi-common-data libavahi-common3 libblas-dev libblas3 libcairo2 libcroco3 libcups2 libcupsfilters1 libcupsimage2 libdbus-1-3 libdrm2 libegl1-mesa libexpat1 libfontconfig1 libfreetype6 libgbm1 libgcrypt11 libgfortran-4.8-dev libgfortran3 libgl1-mesa-glx libglapi-mesa libglib2.0-0 libgnutls26 libgpg-error0 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libharfbuzz0b libice6 libicu52 libidn11 libijs-0.35 libint-dev libint1 libjasper1 libjbig0 libjbig2dec0 libjpeg8 libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-3 libkrb5support0 liblapack-dev liblapack3 liblcms1 liblcms2-2 libllvm3.3 libmagic1 libopenjpeg2 libp11-kit0 libpaper-utils libpaper1 libpipeline1 libpixman-1-0 libpng12-0 libpoppler19 libptexenc1 libsigsegv2 libsm6 libtasn1-3 libtiff5 libtool libudev1 libunistring0 libwayland-client0 libwayland-server0 libx11-6 libx11-data libx11-xcb1 libxau6 libxaw7 libxcb-dri2-0 libxcb-glx0 libxcb-render0 libxcb-shape0 libxcb-shm0 libxcb-xfixes0 libxcb1 libxdamage1 libxdmcp6 libxext6 libxfixes3 libxml2 libxmu6 libxpm4 libxrender1 libxt6 libxxf86vm1 luatex 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, 123 newly installed, 0 to remove and 0 not upgraded. Need to get 85.8 MB/85.8 MB of archives. After this operation, 288 MB of additional disk space will be used. Get:1 http://localhost:9999/debian/ unstable/main libpipeline1 amd64 1.2.6-1 [24.8 kB] Get:2 http://localhost:9999/debian/ unstable/main libudev1 amd64 204-6 [43.0 kB] Get:3 http://localhost:9999/debian/ unstable/main groff-base amd64 1.22.2-3 [747 kB] Get:4 http://localhost:9999/debian/ unstable/main bsdmainutils amd64 9.0.5 [211 kB] Get:5 http://localhost:9999/debian/ unstable/main man-db amd64 2.6.5-3 [975 kB] Get:6 http://localhost:9999/debian/ unstable/main libasprintf0c2 amd64 0.18.3.1-2 [29.1 kB] Get:7 http://localhost:9999/debian/ unstable/main libgpg-error0 amd64 1.12-0.2 [56.5 kB] Get:8 http://localhost:9999/debian/ unstable/main libgcrypt11 amd64 1.5.3-3 [249 kB] Get:9 http://localhost:9999/debian/ unstable/main libp11-kit0 amd64 0.20.1-3 [148 kB] Get:10 http://localhost:9999/debian/ unstable/main libtasn1-3 amd64 2.14-3 [68.5 kB] Get:11 http://localhost:9999/debian/ unstable/main libgnutls26 amd64 2.12.23-8 [529 kB] Get:12 http://localhost:9999/debian/ unstable/main libkeyutils1 amd64 1.5.6-1 [8758 B] Get:13 http://localhost:9999/debian/ unstable/main libkrb5support0 amd64 1.11.3+dfsg-3+nmu1 [54.7 kB] Get:14 http://localhost:9999/debian/ unstable/main libk5crypto3 amd64 1.11.3+dfsg-3+nmu1 [112 kB] Get:15 http://localhost:9999/debian/ unstable/main libkrb5-3 amd64 1.11.3+dfsg-3+nmu1 [292 kB] Get:16 http://localhost:9999/debian/ unstable/main libgssapi-krb5-2 amd64 1.11.3+dfsg-3+nmu1 [141 kB] Get:17 http://localhost:9999/debian/ unstable/main libidn11 amd64 1.28-1 [183 kB] Get:18 http://localhost:9999/debian/ unstable/main libmagic1 amd64 1:5.14-2 [216 kB] Get:19 http://localhost:9999/debian/ unstable/main libxml2 amd64 2.9.1+dfsg1-3 [791 kB] Get:20 http://localhost:9999/debian/ unstable/main libsigsegv2 amd64 2.10-2 [29.8 kB] Get:21 http://localhost:9999/debian/ unstable/main m4 amd64 1.4.17-2 [255 kB] Get:22 http://localhost:9999/debian/ unstable/main flex amd64 2.5.35-10.1 [332 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 1.6.18-2 [153 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 libdrm2 amd64 2.4.50-1 [475 kB] Get:28 http://localhost:9999/debian/ unstable/main libglapi-mesa amd64 9.2.2-1 [49.5 kB] Get:29 http://localhost:9999/debian/ unstable/main libllvm3.3 amd64 1:3.3-16 [6096 kB] Get:30 http://localhost:9999/debian/ unstable/main libwayland-client0 amd64 1.3.0-1 [21.2 kB] Get:31 http://localhost:9999/debian/ unstable/main libwayland-server0 amd64 1.3.0-1 [26.1 kB] Get:32 http://localhost:9999/debian/ unstable/main libxau6 amd64 1:1.0.8-1 [20.7 kB] Get:33 http://localhost:9999/debian/ unstable/main libxdmcp6 amd64 1:1.1.1-1 [26.3 kB] Get:34 http://localhost:9999/debian/ unstable/main libxcb1 amd64 1.10-2 [41.8 kB] Get:35 http://localhost:9999/debian/ unstable/main libxcb-dri2-0 amd64 1.10-2 [12.1 kB] Get:36 http://localhost:9999/debian/ unstable/main libgbm1 amd64 9.2.2-1 [507 kB] Get:37 http://localhost:9999/debian/ unstable/main libx11-data all 2:1.6.2-1 [125 kB] Get:38 http://localhost:9999/debian/ unstable/main libx11-6 amd64 2:1.6.2-1 [716 kB] Get:39 http://localhost:9999/debian/ unstable/main libx11-xcb1 amd64 2:1.6.2-1 [162 kB] Get:40 http://localhost:9999/debian/ unstable/main libxcb-render0 amd64 1.10-2 [16.5 kB] Get:41 http://localhost:9999/debian/ unstable/main libxcb-shape0 amd64 1.10-2 [11.0 kB] Get:42 http://localhost:9999/debian/ unstable/main libxcb-xfixes0 amd64 1.10-2 [13.9 kB] Get:43 http://localhost:9999/debian/ unstable/main libegl1-mesa amd64 9.2.2-1 [83.9 kB] Get:44 http://localhost:9999/debian/ unstable/main libexpat1 amd64 2.1.0-4 [138 kB] Get:45 http://localhost:9999/debian/ unstable/main libpng12-0 amd64 1.2.49-5 [189 kB] Get:46 http://localhost:9999/debian/ unstable/main libfreetype6 amd64 2.5.2-1 [454 kB] Get:47 http://localhost:9999/debian/ unstable/main fonts-dejavu-core all 2.33+svn2514-3 [1042 kB] Get:48 http://localhost:9999/debian/ unstable/main fontconfig-config all 2.11.0-2 [270 kB] Get:49 http://localhost:9999/debian/ unstable/main libfontconfig1 amd64 2.11.0-2 [326 kB] Get:50 http://localhost:9999/debian/ unstable/main libxcb-glx0 amd64 1.10-2 [25.3 kB] Get:51 http://localhost:9999/debian/ unstable/main libxfixes3 amd64 1:5.0.1-1 [22.5 kB] Get:52 http://localhost:9999/debian/ unstable/main libxdamage1 amd64 1:1.1.4-1 [15.1 kB] Get:53 http://localhost:9999/debian/ unstable/main libxext6 amd64 2:1.3.2-1 [56.5 kB] Get:54 http://localhost:9999/debian/ unstable/main libxxf86vm1 amd64 1:1.1.3-1 [19.1 kB] Get:55 http://localhost:9999/debian/ unstable/main libgl1-mesa-glx amd64 9.2.2-1 [134 kB] Get:56 http://localhost:9999/debian/ unstable/main libpixman-1-0 amd64 0.32.4-1 [496 kB] Get:57 http://localhost:9999/debian/ unstable/main libxcb-shm0 amd64 1.10-2 [10.8 kB] Get:58 http://localhost:9999/debian/ unstable/main libxrender1 amd64 1:0.9.8-1 [33.5 kB] Get:59 http://localhost:9999/debian/ unstable/main libcairo2 amd64 1.12.16-2 [987 kB] Get:60 http://localhost:9999/debian/ unstable/main libglib2.0-0 amd64 2.36.4-1 [2055 kB] Get:61 http://localhost:9999/debian/ unstable/main libcroco3 amd64 0.6.8-2 [133 kB] Get:62 http://localhost:9999/debian/ unstable/main libcups2 amd64 1.7.0-2 [269 kB] Get:63 http://localhost:9999/debian/ unstable/main libcupsimage2 amd64 1.7.0-2 [107 kB] Get:64 http://localhost:9999/debian/ unstable/main libjpeg8 amd64 8d-2 [120 kB] Get:65 http://localhost:9999/debian/ unstable/main libjbig0 amd64 2.0-2 [32.2 kB] Get:66 http://localhost:9999/debian/ unstable/main libtiff5 amd64 4.0.3-7 [208 kB] Get:67 http://localhost:9999/debian/ unstable/main libcupsfilters1 amd64 1.0.43-1 [88.1 kB] Get:68 http://localhost:9999/debian/ unstable/main libgfortran3 amd64 4.8.2-11 [248 kB] Get:69 http://localhost:9999/debian/ unstable/main libgraphite2-3 amd64 1.2.4-1 [57.2 kB] Get:70 http://localhost:9999/debian/ unstable/main libharfbuzz0b amd64 0.9.25-1+b1 [442 kB] Get:71 http://localhost:9999/debian/ unstable/main x11-common all 1:7.7+5 [282 kB] Get:72 http://localhost:9999/debian/ unstable/main libice6 amd64 2:1.0.8-2 [63.1 kB] Get:73 http://localhost:9999/debian/ unstable/main libicu52 amd64 52.1-3 [6751 kB] Get:74 http://localhost:9999/debian/ unstable/main libjasper1 amd64 1.900.1-14 [160 kB] Get:75 http://localhost:9999/debian/ unstable/main liblcms1 amd64 1.19.dfsg-1.2+b1 [95.8 kB] Get:76 http://localhost:9999/debian/ unstable/main liblcms2-2 amd64 2.2+git20110628-2.3+b1 [121 kB] Get:77 http://localhost:9999/debian/ unstable/main libopenjpeg2 amd64 1.3+dfsg-4.7+b1 [77.6 kB] Get:78 http://localhost:9999/debian/ unstable/main libpaper1 amd64 1.1.24+nmu2 [22.0 kB] Get:79 http://localhost:9999/debian/ unstable/main libpoppler19 amd64 0.18.4-10 [921 kB] Get:80 http://localhost:9999/debian/ unstable/main libsm6 amd64 2:1.2.1-2 [34.2 kB] Get:81 http://localhost:9999/debian/ unstable/main libunistring0 amd64 0.9.3-5 [434 kB] Get:82 http://localhost:9999/debian/ unstable/main libxt6 amd64 1:1.1.4-1 [180 kB] Get:83 http://localhost:9999/debian/ unstable/main libxmu6 amd64 2:1.1.1-1 [66.6 kB] Get:84 http://localhost:9999/debian/ unstable/main libxpm4 amd64 1:3.5.10-1 [49.4 kB] Get:85 http://localhost:9999/debian/ unstable/main libxaw7 amd64 2:1.0.11-1 [228 kB] Get:86 http://localhost:9999/debian/ unstable/main poppler-data all 0.4.6-4 [1481 kB] Get:87 http://localhost:9999/debian/ unstable/main file amd64 1:5.14-2 [54.0 kB] Get:88 http://localhost:9999/debian/ unstable/main gettext-base amd64 0.18.3.1-2 [116 kB] Get:89 http://localhost:9999/debian/ unstable/main autoconf all 2.69-2 [339 kB] Get:90 http://localhost:9999/debian/ unstable/main autotools-dev all 20130810.1 [69.6 kB] Get:91 http://localhost:9999/debian/ unstable/main automake all 1:1.14.1-2 [724 kB] Get:92 http://localhost:9999/debian/ unstable/main autopoint all 0.18.3.1-2 [392 kB] Get:93 http://localhost:9999/debian/ unstable/main gettext amd64 0.18.3.1-2 [1202 kB] Get:94 http://localhost:9999/debian/ unstable/main intltool-debian all 0.35.0+20060710.1 [30.8 kB] Get:95 http://localhost:9999/debian/ unstable/main po-debconf all 1.0.16+nmu2 [224 kB] Get:96 http://localhost:9999/debian/ unstable/main debhelper all 9.20131227 [687 kB] Get:97 http://localhost:9999/debian/ unstable/main libtool amd64 2.4.2-1.6 [505 kB] Get:98 http://localhost:9999/debian/ unstable/main dh-autoreconf all 9 [15.5 kB] Get:99 http://localhost:9999/debian/ unstable/main libgfortran-4.8-dev amd64 4.8.2-11 [268 kB] Get:100 http://localhost:9999/debian/ unstable/main gfortran-4.8 amd64 4.8.2-11 [4851 kB] Get:101 http://localhost:9999/debian/ unstable/main gfortran amd64 4:4.8.2-1 [1182 B] Get:102 http://localhost:9999/debian/ unstable/main libblas3 amd64 1.2.20110419-7 [159 kB] Get:103 http://localhost:9999/debian/ unstable/main libblas-dev amd64 1.2.20110419-7 [154 kB] Get:104 http://localhost:9999/debian/ unstable/main libijs-0.35 amd64 0.35-8 [20.4 kB] Get:105 http://localhost:9999/debian/ unstable/main libjbig2dec0 amd64 0.11+20120125-1 [51.8 kB] Get:106 http://localhost:9999/debian/ unstable/main libgs9-common all 9.05~dfsg-8 [1981 kB] Get:107 http://localhost:9999/debian/ unstable/main libgs9 amd64 9.05~dfsg-8+b1 [1846 kB] Get:108 http://localhost:9999/debian/ unstable/main libint1 amd64 1.1.5-1 [1110 kB] Get:109 http://localhost:9999/debian/ unstable/main libint-dev amd64 1.1.5-1 [1512 kB] Get:110 http://localhost:9999/debian/ unstable/main libkpathsea6 amd64 2013.20130729.30972-2+b1 [159 kB] Get:111 http://localhost:9999/debian/ unstable/main liblapack3 amd64 3.5.0-2 [1735 kB] Get:112 http://localhost:9999/debian/ unstable/main liblapack-dev amd64 3.5.0-2 [1747 kB] Get:113 http://localhost:9999/debian/ unstable/main libpaper-utils amd64 1.1.24+nmu2 [18.3 kB] Get:114 http://localhost:9999/debian/ unstable/main libptexenc1 amd64 2013.20130729.30972-2+b1 [52.3 kB] Get:115 http://localhost:9999/debian/ unstable/main tex-common all 4.04 [639 kB] Get:116 http://localhost:9999/debian/ unstable/main luatex amd64 0.76.0-3 [3720 kB] Get:117 http://localhost:9999/debian/ unstable/main texlive-binaries amd64 2013.20130729.30972-2+b1 [3997 kB] Get:118 http://localhost:9999/debian/ unstable/main xdg-utils all 1.1.0~rc1+git20111210-7 [83.7 kB] Get:119 http://localhost:9999/debian/ unstable/main texlive-base all 2013.20131219-1 [16.1 MB] Get:120 http://localhost:9999/debian/ unstable/main texlive-latex-base all 2013.20131219-1 [855 kB] Get:121 http://localhost:9999/debian/ unstable/main texlive-latex-recommended all 2013.20131219-1 [7106 kB] Get:122 http://localhost:9999/debian/ unstable/main byacc amd64 20130925-1 [59.9 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 85.8 MB in 10s (7891 kB/s) Selecting previously unselected package libpipeline1:amd64. (Reading database ... 14105 files and directories currently installed.) Preparing to unpack .../libpipeline1_1.2.6-1_amd64.deb ... Unpacking libpipeline1:amd64 (1.2.6-1) ... Selecting previously unselected package libudev1:amd64. Preparing to unpack .../libudev1_204-6_amd64.deb ... Unpacking libudev1:amd64 (204-6) ... Selecting previously unselected package groff-base. Preparing to unpack .../groff-base_1.22.2-3_amd64.deb ... Unpacking groff-base (1.22.2-3) ... 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_2.6.5-3_amd64.deb ... Unpacking man-db (2.6.5-3) ... Selecting previously unselected package libasprintf0c2:amd64. Preparing to unpack .../libasprintf0c2_0.18.3.1-2_amd64.deb ... Unpacking libasprintf0c2:amd64 (0.18.3.1-2) ... Selecting previously unselected package libgpg-error0:amd64. 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Unpacking sbuild-build-depends-psicode-dummy (0.invalid.0) ... Setting up libpipeline1:amd64 (1.2.6-1) ... Setting up libudev1:amd64 (204-6) ... Setting up groff-base (1.22.2-3) ... 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 (2.6.5-3) ... Not building database; man-db/auto-update is not 'true'. Setting up libasprintf0c2:amd64 (0.18.3.1-2) ... Setting up libgpg-error0:amd64 (1.12-0.2) ... Setting up libgcrypt11:amd64 (1.5.3-3) ... Setting up libp11-kit0:amd64 (0.20.1-3) ... Setting up libtasn1-3:amd64 (2.14-3) ... Setting up libgnutls26:amd64 (2.12.23-8) ... Setting up libkeyutils1:amd64 (1.5.6-1) ... Setting up libkrb5support0:amd64 (1.11.3+dfsg-3+nmu1) ... Setting up libk5crypto3:amd64 (1.11.3+dfsg-3+nmu1) ... Setting up libkrb5-3:amd64 (1.11.3+dfsg-3+nmu1) ... Setting up libgssapi-krb5-2:amd64 (1.11.3+dfsg-3+nmu1) ... Setting up libidn11:amd64 (1.28-1) ... Setting up libmagic1:amd64 (1:5.14-2) ... Setting up libxml2:amd64 (2.9.1+dfsg1-3) ... Setting up libsigsegv2:amd64 (2.10-2) ... Setting up m4 (1.4.17-2) ... Setting up flex (2.5.35-10.1) ... 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 (1.6.18-2) ... Setting up libavahi-client3:amd64 (0.6.31-4) ... Setting up libdrm2:amd64 (2.4.50-1) ... Setting up libglapi-mesa:amd64 (9.2.2-1) ... Setting up libllvm3.3:amd64 (1:3.3-16) ... Setting up libwayland-client0:amd64 (1.3.0-1) ... Setting up libwayland-server0:amd64 (1.3.0-1) ... Setting up libxau6:amd64 (1:1.0.8-1) ... Setting up libxdmcp6:amd64 (1:1.1.1-1) ... Setting up libxcb1:amd64 (1.10-2) ... Setting up libxcb-dri2-0:amd64 (1.10-2) ... Setting up libgbm1:amd64 (9.2.2-1) ... Setting up libx11-data (2:1.6.2-1) ... Setting up libx11-6:amd64 (2:1.6.2-1) ... Setting up libx11-xcb1:amd64 (2:1.6.2-1) ... Setting up libxcb-render0:amd64 (1.10-2) ... Setting up libxcb-shape0:amd64 (1.10-2) ... Setting up libxcb-xfixes0:amd64 (1.10-2) ... Setting up libegl1-mesa:amd64 (9.2.2-1) ... Setting up libexpat1:amd64 (2.1.0-4) ... Setting up libpng12-0:amd64 (1.2.49-5) ... Setting up libfreetype6:amd64 (2.5.2-1) ... Setting up fonts-dejavu-core (2.33+svn2514-3) ... Setting up fontconfig-config (2.11.0-2) ... Setting up libfontconfig1:amd64 (2.11.0-2) ... Setting up libxcb-glx0:amd64 (1.10-2) ... Setting up libxfixes3:amd64 (1:5.0.1-1) ... Setting up libxdamage1:amd64 (1:1.1.4-1) ... Setting up libxext6:amd64 (2:1.3.2-1) ... Setting up libxxf86vm1:amd64 (1:1.1.3-1) ... Setting up libgl1-mesa-glx:amd64 (9.2.2-1) ... Setting up libpixman-1-0:amd64 (0.32.4-1) ... Setting up libxcb-shm0:amd64 (1.10-2) ... Setting up libxrender1:amd64 (1:0.9.8-1) ... Setting up libcairo2:amd64 (1.12.16-2) ... Setting up libglib2.0-0:amd64 (2.36.4-1) ... No schema files found: doing nothing. Setting up libcroco3:amd64 (0.6.8-2) ... Setting up libcups2:amd64 (1.7.0-2) ... Setting up libjpeg8:amd64 (8d-2) ... Setting up libjbig0:amd64 (2.0-2) ... Setting up libtiff5:amd64 (4.0.3-7) ... Setting up libgfortran3:amd64 (4.8.2-11) ... Setting up libgraphite2-3:amd64 (1.2.4-1) ... Setting up libharfbuzz0b:amd64 (0.9.25-1+b1) ... Setting up x11-common (1:7.7+5) ... 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 libicu52:amd64 (52.1-3) ... Setting up libjasper1:amd64 (1.900.1-14) ... Setting up liblcms1:amd64 (1.19.dfsg-1.2+b1) ... Setting up liblcms2-2:amd64 (2.2+git20110628-2.3+b1) ... Setting up libopenjpeg2:amd64 (1.3+dfsg-4.7+b1) ... Setting up libpaper1:amd64 (1.1.24+nmu2) ... Creating config file /etc/papersize with new version Setting up libpoppler19:amd64 (0.18.4-10) ... Setting up libsm6:amd64 (2:1.2.1-2) ... Setting up libunistring0:amd64 (0.9.3-5) ... Setting up libxt6:amd64 (1:1.1.4-1) ... Setting up libxmu6:amd64 (2:1.1.1-1) ... Setting up libxpm4:amd64 (1:3.5.10-1) ... Setting up libxaw7:amd64 (2:1.0.11-1) ... Setting up poppler-data (0.4.6-4) ... Setting up file (1:5.14-2) ... Setting up gettext-base (0.18.3.1-2) ... Setting up autoconf (2.69-2) ... Setting up autotools-dev (20130810.1) ... Setting up automake (1:1.14.1-2) ... update-alternatives: using /usr/bin/automake-1.14 to provide /usr/bin/automake (automake) in auto mode Setting up autopoint (0.18.3.1-2) ... Setting up gettext (0.18.3.1-2) ... Setting up intltool-debian (0.35.0+20060710.1) ... Setting up po-debconf (1.0.16+nmu2) ... Setting up debhelper (9.20131227) ... Setting up libtool (2.4.2-1.6) ... Setting up dh-autoreconf (9) ... Setting up libgfortran-4.8-dev:amd64 (4.8.2-11) ... Setting up gfortran-4.8 (4.8.2-11) ... Setting up gfortran (4:4.8.2-1) ... 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 libijs-0.35 (0.35-8) ... Setting up libjbig2dec0 (0.11+20120125-1) ... Setting up libgs9-common (9.05~dfsg-8) ... Setting up libint1 (1.1.5-1) ... Setting up libint-dev (1.1.5-1) ... Setting up libkpathsea6 (2013.20130729.30972-2+b1) ... 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+nmu2) ... Setting up libptexenc1 (2013.20130729.30972-2+b1) ... Setting up tex-common (4.04) ... Running mktexlsr. This may take some time... done. texlive-base is not ready, delaying updmap-sys call texlive-base is not ready, skipping fmtutil-sys --all call Setting up luatex (0.76.0-3) ... texlive-base is not ready, cannot create formats Setting up xdg-utils (1.1.0~rc1+git20111210-7) ... Setting up byacc (20130925-1) ... update-alternatives: using /usr/bin/byacc to provide /usr/bin/yacc (yacc) in auto mode Setting up libcupsimage2:amd64 (1.7.0-2) ... Setting up libcupsfilters1:amd64 (1.0.43-1) ... Setting up libgs9 (9.05~dfsg-8+b1) ... Setting up texlive-binaries (2013.20130729.30972-2+b1) ... 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 (2013.20131219-1) ... /usr/bin/tl-paper: setting paper size for dvips to a4. /usr/bin/tl-paper: setting paper size for dvipdfmx to a4. /usr/bin/tl-paper: setting paper size for xdvi to a4. /usr/bin/tl-paper: setting paper size for pdftex to a4. Running mktexlsr. This may take some time... done. Building format(s) --all. This may take some time... done. Processing triggers for tex-common (4.04) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Setting up texlive-latex-base (2013.20131219-1) ... Running mktexlsr. This may take some time... done. Building format(s) --all --cnffile /etc/texmf/fmt.d/10texlive-latex-base.cnf. This may take some time... done. Processing triggers for tex-common (4.04) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Setting up texlive-latex-recommended (2013.20131219-1) ... Processing triggers for tex-common (4.04) ... Running mktexlsr. This may take some time... done. Setting up sbuild-build-depends-psicode-dummy (0.invalid.0) ... Processing triggers for libc-bin (2.17-97) ... ┌──────────────────────────────────────────────────────────────────────────────┐ │ Build environment │ └──────────────────────────────────────────────────────────────────────────────┘ Kernel: Linux 2.6.32-5-xen-amd64 amd64 (x86_64) Toolchain package versions: binutils_2.24-2 dpkg-dev_1.17.5 g++-4.6_4.6.4-5 g++-4.8_4.8.2-11 gcc-4.6_4.6.4-5 gcc-4.7_4.7.3-9 gcc-4.8_4.8.2-11 libc6-dev_2.17-97 libstdc++-4.8-dev_4.8.2-11 libstdc++6_4.8.2-11 libstdc++6-4.6-dev_4.6.4-5 linux-libc-dev_3.12.6-2 Package versions: apt_0.9.14.2 autoconf_2.69-2 automake_1:1.14.1-2 autopoint_0.18.3.1-2 autotools-dev_20130810.1 base-files_7.2 base-passwd_3.5.29 bash_4.2+dfsg-1 binutils_2.24-2 bsdmainutils_9.0.5 bsdutils_1:2.20.1-5.5 build-essential_11.6 byacc_20130925-1 bzip2_1.0.6-5 clang-3.4_1:3.4-1 coreutils_8.21-1 cpp_4:4.8.2-1 cpp-4.6_4.6.4-5 cpp-4.7_4.7.3-9 cpp-4.8_4.8.2-11 dash_0.5.7-3+nmu1 debconf_1.5.52 debconf-i18n_1.5.52 debfoster_2.7-1.2 debhelper_9.20131227 debian-archive-keyring_2012.4 debianutils_4.4 dh-autoreconf_9 diffutils_1:3.3-1 dpkg_1.17.5 dpkg-dev_1.17.5 e2fslibs_1.42.9-2 e2fsprogs_1.42.9-2 fakeroot_1.20-3 file_1:5.14-2 findutils_4.4.2-7 flex_2.5.35-10.1 fontconfig-config_2.11.0-2 fonts-dejavu-core_2.33+svn2514-3 g++_4:4.8.2-1 g++-4.6_4.6.4-5 g++-4.8_4.8.2-11 gcc_4:4.8.2-1 gcc-4.4-base_4.4.7-6 gcc-4.5-base_4.5.4-1 gcc-4.6_4.6.4-5 gcc-4.6-base_4.6.4-5 gcc-4.7_4.7.3-9 gcc-4.7-base_4.7.3-9 gcc-4.8_4.8.2-11 gcc-4.8-base_4.8.2-11 gettext_0.18.3.1-2 gettext-base_0.18.3.1-2 gfortran_4:4.8.2-1 gfortran-4.8_4.8.2-11 gnupg_1.4.15-3 gpgv_1.4.15-3 grep_2.15-2 groff-base_1.22.2-3 gzip_1.6-3 hostname_3.15 initscripts_2.88dsf-45 insserv_1.14.0-5 intltool-debian_0.35.0+20060710.1 libacl1_2.2.52-1 libapt-pkg4.12_0.9.14.2 libarchive-extract-perl_0.70-1 libasan0_4.8.2-11 libasprintf0c2_0.18.3.1-2 libatomic1_4.8.2-11 libattr1_1:2.4.47-1 libaudit-common_1:2.3.2-3 libaudit1_1:2.3.2-3 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_2.20.1-5.5 libbz2-1.0_1.0.6-5 libc-bin_2.17-97 libc-dev-bin_2.17-97 libc6_2.17-97 libc6-dev_2.17-97 libcairo2_1.12.16-2 libcap2_1:2.22-1.2 libclang-common-3.4-dev_1:3.4-1 libclang1-3.4_1:3.4-1 libclass-isa-perl_0.36-5 libcloog-isl4_0.18.1-3 libcloog-ppl1_0.16.1-4 libcomerr2_1.42.9-2 libcroco3_0.6.8-2 libcups2_1.7.0-2 libcupsfilters1_1.0.43-1 libcupsimage2_1.7.0-2 libdb5.1_5.1.29-7 libdbus-1-3_1.6.18-2 libdpkg-perl_1.17.5 libdrm2_2.4.50-1 libegl1-mesa_9.2.2-1 libexpat1_2.1.0-4 libfakeroot_1.20-3 libffi6_3.0.13-10 libfile-fcntllock-perl_0.14-2+b1 libfontconfig1_2.11.0-2 libfreetype6_2.5.2-1 libgbm1_9.2.2-1 libgc1c2_1:7.2d-6 libgcc-4.7-dev_4.7.3-9 libgcc-4.8-dev_4.8.2-11 libgcc1_1:4.8.2-11 libgcrypt11_1.5.3-3 libgdbm3_1.8.3-12 libgfortran-4.8-dev_4.8.2-11 libgfortran3_4.8.2-11 libgl1-mesa-glx_9.2.2-1 libglapi-mesa_9.2.2-1 libglib2.0-0_2.36.4-1 libgmp10_2:5.1.3+dfsg-1 libgmpxx4ldbl_2:5.1.3+dfsg-1 libgnutls26_2.12.23-8 libgomp1_4.8.2-11 libgpg-error0_1.12-0.2 libgpm2_1.20.4-6.1 libgraphite2-3_1.2.4-1 libgs9_9.05~dfsg-8+b1 libgs9-common_9.05~dfsg-8 libgssapi-krb5-2_1.11.3+dfsg-3+nmu1 libharfbuzz0b_0.9.25-1+b1 libice6_2:1.0.8-2 libicu52_52.1-3 libidn11_1.28-1 libijs-0.35_0.35-8 libint-dev_1.1.5-1 libint1_1.1.5-1 libisl10_0.12.1-2 libitm1_4.8.2-11 libjasper1_1.900.1-14 libjbig0_2.0-2 libjbig2dec0_0.11+20120125-1 libjpeg8_8d-2 libk5crypto3_1.11.3+dfsg-3+nmu1 libkeyutils1_1.5.6-1 libkpathsea6_2013.20130729.30972-2+b1 libkrb5-3_1.11.3+dfsg-3+nmu1 libkrb5support0_1.11.3+dfsg-3+nmu1 liblapack-dev_3.5.0-2 liblapack3_3.5.0-2 liblcms1_1.19.dfsg-1.2+b1 liblcms2-2_2.2+git20110628-2.3+b1 libllvm3.3_1:3.3-16 libllvm3.4_1:3.4-1 liblocale-gettext-perl_1.05-7+b2 liblog-message-simple-perl_0.10-1 liblzma5_5.1.1alpha+20120614-2 libmagic1_1:5.14-2 libmodule-pluggable-perl_4.8-1 libmount1_2.20.1-5.5 libmpc2_0.9-4 libmpc3_1.0.1-1 libmpfr4_3.1.2-1 libncurses5_5.9+20130608-1 libobjc-4.8-dev_4.8.2-11 libobjc4_4.8.2-11 libopenjpeg2_1.3+dfsg-4.7+b1 libp11-kit0_0.20.1-3 libpam-modules_1.1.3-10 libpam-modules-bin_1.1.3-10 libpam-runtime_1.1.3-10 libpam0g_1.1.3-10 libpaper-utils_1.1.24+nmu2 libpaper1_1.1.24+nmu2 libpcre3_1:8.31-2 libpipeline1_1.2.6-1 libpixman-1-0_0.32.4-1 libpng12-0_1.2.49-5 libpod-latex-perl_0.61-1 libpoppler19_0.18.4-10 libppl-c4_1:1.0-7 libppl12_1:1.0-7 libptexenc1_2013.20130729.30972-2+b1 libquadmath0_4.8.2-11 libreadline6_6.2+dfsg-0.1 libselinux1_2.2.1-1 libsemanage-common_2.2-1 libsemanage1_2.2-1 libsepol1_2.2-1 libsigsegv2_2.10-2 libslang2_2.2.4-16 libsm6_2:1.2.1-2 libss2_1.42.9-2 libstdc++-4.8-dev_4.8.2-11 libstdc++6_4.8.2-11 libstdc++6-4.6-dev_4.6.4-5 libswitch-perl_2.16-2 libtasn1-3_2.14-3 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_4.0.3-7 libtimedate-perl_2.3000-1 libtinfo5_5.9+20130608-1 libtool_2.4.2-1.6 libtsan0_4.8.2-11 libudev1_204-6 libunistring0_0.9.3-5 libusb-0.1-4_2:0.1.12-23.3 libustr-1.0-1_1.0.4-3 libuuid1_2.20.1-5.5 libwayland-client0_1.3.0-1 libwayland-server0_1.3.0-1 libx11-6_2:1.6.2-1 libx11-data_2:1.6.2-1 libx11-xcb1_2:1.6.2-1 libxau6_1:1.0.8-1 libxaw7_2:1.0.11-1 libxcb-dri2-0_1.10-2 libxcb-glx0_1.10-2 libxcb-render0_1.10-2 libxcb-shape0_1.10-2 libxcb-shm0_1.10-2 libxcb-xfixes0_1.10-2 libxcb1_1.10-2 libxdamage1_1:1.1.4-1 libxdmcp6_1:1.1.1-1 libxext6_2:1.3.2-1 libxfixes3_1:5.0.1-1 libxml2_2.9.1+dfsg1-3 libxmu6_2:1.1.1-1 libxpm4_1:3.5.10-1 libxrender1_1:0.9.8-1 libxt6_1:1.1.4-1 libxxf86vm1_1:1.1.3-1 linux-libc-dev_3.12.6-2 login_1:4.1.5.1-1 lsb-base_4.1+Debian12 luatex_0.76.0-3 m4_1.4.17-2 make_3.81-8.3 man-db_2.6.5-3 mawk_1.3.3-17 mount_2.20.1-5.5 multiarch-support_2.17-97 ncurses-base_5.9+20130608-1 ncurses-bin_5.9+20130608-1 passwd_1:4.1.5.1-1 patch_2.7.1-4 perl_5.18.1-5 perl-base_5.18.1-5 perl-modules_5.18.1-5 po-debconf_1.0.16+nmu2 poppler-data_0.4.6-4 readline-common_6.2+dfsg-0.1 sbuild-build-depends-core-dummy_0.invalid.0 sbuild-build-depends-psicode-dummy_0.invalid.0 sed_4.2.2-3 sensible-utils_0.0.9 sudo_1.8.8-2 sysv-rc_2.88dsf-45 sysvinit_2.88dsf-45 sysvinit-core_2.88dsf-45 sysvinit-utils_2.88dsf-45 tar_1.27-4 tex-common_4.04 texlive-base_2013.20131219-1 texlive-binaries_2013.20130729.30972-2+b1 texlive-latex-base_2013.20131219-1 texlive-latex-recommended_2013.20131219-1 tzdata_2013i-1 ucf_3.0027+nmu1 util-linux_2.20.1-5.5 vim_2:7.4.052-1 vim-common_2:7.4.052-1 vim-runtime_2:7.4.052-1 x11-common_1:7.7+5 xdg-utils_1.1.0~rc1+git20111210-7 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-3a05fada-79fc-4618-9976-b74e15ddbcea 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]: Entering directory `/«PKGBUILDDIR»/tests' make[2]: *** No rule to make target `quicktestsclean'. Stop. make[2]: Leaving directory `/«PKGBUILDDIR»/tests' make[1]: [override_dh_auto_clean] Error 2 (ignored) (cd doc/userman; /usr/bin/make realclean) make[2]: Entering directory `/«PKGBUILDDIR»/doc/userman' make[2]: *** No rule to make target `realclean'. Stop. make[2]: Leaving directory `/«PKGBUILDDIR»/doc/userman' make[1]: [override_dh_auto_clean] Error 2 (ignored) 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/4.8 -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../../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/4.8/../../.. -lgfortran -lm -lgcc_s -lquadmath checking for exit in -lc... yes checking for dgemm_ in -lessl... no checking for dgemm_ in -lscs... no checking for dgemm_ in -lgoto... no checking for dgemm_ in -lf77blas... no checking for dgemm_ in -lmkl... no checking for dgemm_ in -lblas... yes BLAS library is -lblas checking for dgeev_... no checking for dgeev_ in -llapack... yes LAPACK library is -llapack checking for grep that handles long lines and -e... /bin/grep checking for egrep... /bin/grep -E checking for ANSI C header files... yes checking for sys/types.h... yes checking for sys/stat.h... yes checking for stdlib.h... yes checking for string.h... yes checking for memory.h... yes checking for strings.h... yes checking for inttypes.h... yes checking for stdint.h... yes checking for unistd.h... yes checking errno.h usability... yes checking errno.h presence... yes checking for errno.h... yes checking fcntl.h usability... yes checking fcntl.h presence... yes checking for fcntl.h... yes checking for unistd.h... (cached) yes checking for stdint.h... (cached) yes checking for sys/types.h... (cached) yes checking sys/times.h usability... yes checking sys/times.h presence... yes checking for sys/times.h... yes checking sys/param.h usability... yes checking sys/param.h presence... yes checking for sys/param.h... yes checking for cmath... yes checking for cstdio... yes checking for cstdlib... yes checking for cstring... yes checking for cstddef... yes checking ruby.h usability... no checking ruby.h presence... no checking for ruby.h... no checking whether putenv is declared... yes checking for putenv... yes checking whether setenv is declared... yes checking for setenv... yes checking for isinf in -lm... yes ------------------------------------------------------------------------------- C++ optimization flags : -O3 -m64 extra preprocessor defines : -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE debugging C++ compiler flags : misc C++ compiler flags : ------------------------------------------------------------------------------- configure: creating ./config.status config.status: creating include/Makefile config.status: creating include/chkpt_params.h config.status: creating Makefile config.status: creating lib/Makefile config.status: creating lib/ruby/Makefile config.status: creating src/Makefile config.status: creating src/lib/Makefile config.status: creating src/lib/MakeRules config.status: creating src/lib/MakeVars config.status: creating src/util/Makefile config.status: creating src/util/MakeRules config.status: creating src/util/MakeVars config.status: creating src/bin/Makefile config.status: creating src/bin/MakeRules config.status: creating src/bin/MakeVars config.status: creating doc/MakeVars config.status: creating doc/MakeRules config.status: creating doc/Makefile config.status: creating doc/macros.tex config.status: creating doc/progman/svn.eps config.status: creating doc/installation/Makefile config.status: creating doc/progman/Makefile config.status: creating doc/userman/Makefile config.status: creating doc/userman/prsty.bst config.status: creating doc/doxygen/Makefile config.status: creating doc/doxygen/doxygen.cfg config.status: creating src/lib/libdpd/Makefile config.status: creating src/lib/libiwl/Makefile config.status: creating src/lib/libpsio/Makefile config.status: creating src/lib/libqt/Makefile config.status: creating src/lib/libbasis/Makefile config.status: creating src/lib/libciomr/Makefile config.status: creating src/lib/libipv1/Makefile config.status: creating src/lib/libchkpt/Makefile config.status: creating src/lib/libderiv/Makefile config.status: creating src/lib/libderiv/MakeVars config.status: creating src/lib/libderiv/libderiv_config.h config.status: creating src/lib/libint/Makefile config.status: creating src/lib/libint/MakeVars config.status: creating src/lib/libint/libint_config.h config.status: creating src/lib/libr12/Makefile config.status: creating src/lib/libr12/MakeVars config.status: creating src/lib/libr12/libr12_config.h config.status: creating src/lib/libutil/Makefile config.status: creating src/lib/liboptions/Makefile config.status: creating src/lib/libmoinfo/Makefile config.status: creating src/lib/libmints/Makefile config.status: creating src/util/tocprint/Makefile config.status: creating src/util/psi2molden/Makefile config.status: creating src/bin/cphf/Makefile config.status: creating src/bin/psi3/Makefile config.status: creating src/bin/ccdensity/Makefile config.status: creating src/bin/ccenergy/Makefile config.status: creating src/bin/cchbar/Makefile config.status: creating src/bin/cclambda/Makefile config.status: creating src/bin/ccsort/Makefile config.status: creating src/bin/cctriples/Makefile config.status: creating src/bin/cceom/Makefile config.status: creating src/bin/ccresponse/Makefile config.status: creating src/bin/cints/Makefile config.status: creating src/bin/cis/Makefile config.status: creating src/bin/clag/Makefile config.status: creating src/bin/cscf/Makefile config.status: creating src/bin/detci/Makefile config.status: creating src/bin/detcas/Makefile config.status: creating src/bin/detcasman/Makefile config.status: creating src/bin/extrema/Makefile config.status: creating src/bin/geom/Makefile config.status: creating src/bin/input/Makefile config.status: creating src/bin/intder/Makefile config.status: creating src/bin/mcscf/Makefile config.status: creating src/bin/mp2/Makefile config.status: creating src/bin/mp2r12/Makefile config.status: creating src/bin/oeprop/Makefile config.status: creating src/bin/optking/Makefile config.status: creating src/bin/psiclean/Makefile config.status: creating src/bin/transqt/Makefile config.status: creating src/bin/transqt2/Makefile config.status: creating src/bin/mvo/Makefile config.status: creating src/bin/dboc/Makefile config.status: creating src/bin/cusp/Makefile config.status: creating src/bin/mocube/Makefile config.status: creating src/bin/localize/Makefile config.status: creating src/bin/stable/Makefile config.status: creating src/bin/response/Makefile config.status: creating src/bin/psirb/Makefile config.status: creating src/bin/psimrcc/Makefile config.status: creating src/bin/nonbonded/Makefile config.status: creating tests/Makefile config.status: creating tests/MakeVars config.status: creating tests/MakeRules config.status: creating tests/runtest.pl config.status: creating tests/scf-opt/Makefile config.status: creating tests/scf-opt-fragments/Makefile config.status: creating tests/mp2-opt-fragments/Makefile config.status: creating tests/scf-opt2/Makefile config.status: creating tests/scf-opt3/Makefile config.status: creating tests/scf-opt4/Makefile config.status: creating tests/scf-opt5/Makefile config.status: creating tests/scf-opt6/Makefile config.status: creating tests/scf-opt7/Makefile config.status: creating tests/scf-opt9/Makefile config.status: creating 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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 3.1415926-2.5-1.40.14 (TeX Live 2013/Debian) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2011/06/27> Babel <3.9h> and hyphenation patterns for 2 languages loaded. 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[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. 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(rerunfilecheck) Rerun to get outlines right (rerunfilecheck) or use package `bookmark'. LaTeX Warning: There were undefined references. LaTeX Warning: Label(s) may have changed. Rerun to get cross-references right. ) (see the transcript file for additional information) Output written on userman.dvi (51 pages, 176652 bytes). Transcript written on userman.log. This is BibTeX, Version 0.99d (TeX Live 2013/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 3.1415926-2.5-1.40.14 (TeX Live 2013/Debian) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2011/06/27> Babel <3.9h> and hyphenation patterns for 2 languages loaded. 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[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. 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[43] [44] [45] [46] [47] Overfull \hbox (8.16876pt too wide) in paragraph at lines 333--341 []\OT1/cmr/m/n/12 3-D grids can be pro-duced in two for-mats: \OT1/cmtt/m/n/12 megapovplus \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 gausscube \OT1/cmr/m/n/12 (see \OT1/cmtt/m/n/12 GRID[]FORMAT\OT1/cmr/m/n/12 ). [48] Overfull \hbox (9.44324pt too wide) in paragraph at lines 343--347 \OT1/cmr/m/n/12 gOpen-Mol and sam-ples of gOpen-Mol out-put may be found at [][ ][][]. ) (./psi-driver.tex [49] [50]) (./additional-docs.tex) Overfull \hbox (31.30466pt too wide) in paragraph at lines 2--75 \OT1/cmr/m/n/12 age is avail-able in the [][][][]. For pro-gram-mers, the [][][ ][] (/«PKGBUILDDIR»/doc/userman/../reference.tex) [51] (./userman.bbl) [52] (./userman.aux (./macros.aux)) LaTeX Warning: There were undefined references. LaTeX Warning: Label(s) may have changed. Rerun to get cross-references right. ) (see the transcript file for additional information) Output written on userman.dvi (52 pages, 213908 bytes). Transcript written on userman.log. This is pdfTeX, Version 3.1415926-2.5-1.40.14 (TeX Live 2013/Debian) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2011/06/27> Babel <3.9h> 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 [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. Al-ter-na-tively, the user may spec-ify zmat[]simples=true, Underfull \hbox (badness 10000) in paragraph at lines 24--41 [39] Overfull \hbox (2.71121pt too wide) in paragraph at lines 57--66 []\OT1/cmr/m/n/12 For meth-ods for which only en-er-gies are avail-able, \OT1/c mtt/m/n/12 PSI3 \OT1/cmr/m/n/12 will use non-redundant, symmetry- Underfull \hbox (badness 10000) in paragraph at lines 67--75 Underfull \hbox (badness 10000) in paragraph at lines 67--75 [40] [41] Overfull \hbox (13.13345pt too wide) in paragraph at lines 125--129 \OT1/cmr/m/n/12 fconst.dat file. This al-lows force con-stants to be reused eve n if the bi-nary PSIF[]OPTKING Overfull \hbox (50.62659pt too wide) in paragraph at lines 129--133 \OT1/cmr/m/n/12 The fol-low-ing when set to true, print ad-di-tional in-for-ma- tion to the out-put file: PRINT[]SIMPLES, [42]) (./oeprop.tex Overfull \hbox (35.63474pt too wide) in paragraph at lines 9--37 [] LaTeX Warning: `h' float specifier changed to `ht'. [43] [44] [45] [46] [47] Overfull \hbox (8.16876pt too wide) in paragraph at lines 333--341 []\OT1/cmr/m/n/12 3-D grids can be pro-duced in two for-mats: \OT1/cmtt/m/n/12 megapovplus \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 gausscube \OT1/cmr/m/n/12 (see \OT1/cmtt/m/n/12 GRID[]FORMAT\OT1/cmr/m/n/12 ). [48] Overfull \hbox (9.44324pt too wide) in paragraph at lines 343--347 \OT1/cmr/m/n/12 gOpen-Mol and sam-ples of gOpen-Mol out-put may be found at [][ ][][]. ) (./psi-driver.tex [49] [50]) (./additional-docs.tex) Overfull \hbox (31.30466pt too wide) in paragraph at lines 2--75 \OT1/cmr/m/n/12 age is avail-able in the [][][][]. For pro-gram-mers, the [][][ ][] (/«PKGBUILDDIR»/doc/userman/../reference.tex) [51] (./userman.bbl) [52] (./userman.aux (./macros.aux)) ) (see the transcript file for additional information) Output written on userman.dvi (52 pages, 215468 bytes). Transcript written on userman.log. dvips -o userman.ps userman.dvi This is dvips(k) 5.993 Copyright 2013 Radical Eye Software (www.radicaleye.com) ' TeX output 2014.01.06:0146' -> 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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libipv1' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libipv1' 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:320:23: warning: implicit declaration of function 'yylex' is invalid in C99 [-Wimplicit-function-declaration] if ((yychar = YYLEX) < 0) yychar = 0; ^ y.tab.c:55:16: 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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libciomr' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libciomr' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libchkpt' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libchkpt' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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.cc:353:1: warning: control reaches end of non-void function [-Wreturn-type] } ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cartrep.cc -o cartrep.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libqt' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libqt' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libpsio' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libpsio' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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 */ ~~~~~~~~~~~~~~~ ^ ~ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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 1g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c tocread.cc -o tocread.o 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 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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libiwl' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libiwl' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libdpd' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libdpd' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 buf4_mat_irrep_close.cc:53:11: warning: expression result unused [-Wunused-value] 1; ^ 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) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_init.cc -o buf4_mat_irrep_init.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dot23.cc -o dot23.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_init.cc -o file4_mat_irrep_row_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_init_block.cc -o buf4_mat_irrep_init_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c dot24.cc -o dot24.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_rd.cc -o file4_mat_irrep_row_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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 error.cc -o error.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_wrt.cc -o file4_mat_irrep_row_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_rd_block.cc -o buf4_mat_irrep_rd_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_axpy.cc -o file2_axpy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_row_zero.cc -o file4_mat_irrep_row_zero.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_close.cc -o buf4_mat_irrep_row_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_cache.cc -o file2_cache.o buf4_mat_irrep_rd.cc:206:11: warning: expression result unused [-Wunused-value] 1; ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_wrt.cc -o file4_mat_irrep_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_init.cc -o buf4_mat_irrep_row_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_close.cc -o file2_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_mat_irrep_wrt_block.cc -o file4_mat_irrep_wrt_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_rd.cc -o buf4_mat_irrep_row_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_copy.cc -o file2_copy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file4_print.cc -o file4_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_wrt.cc -o buf4_mat_irrep_row_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_dirprd.cc -o file2_dirprd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init.cc -o init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_row_zero.cc -o buf4_mat_irrep_row_zero.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_dot.cc -o file2_dot.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_close.cc -o trans4_close.o 1g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -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 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_init.cc -o file2_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_init.cc -o trans4_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_shift31.cc -o buf4_mat_irrep_shift31.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_close.cc -o file2_mat_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_close.cc -o trans4_mat_irrep_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_wrt.cc -o buf4_mat_irrep_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_init.cc -o file2_mat_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_init.cc -o trans4_mat_irrep_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_mat_irrep_wrt_block.cc -o buf4_mat_irrep_wrt_block.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_print.cc -o file2_mat_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_rd.cc -o trans4_mat_irrep_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_dot_self.cc -o buf4_dot_self.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_rd.cc -o file2_mat_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_shift13.cc -o trans4_mat_irrep_shift13.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_print.cc -o buf4_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_mat_wrt.cc -o file2_mat_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_shift31.cc -o trans4_mat_irrep_shift31.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_scm.cc -o buf4_scm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_dot_self.cc -o file2_dot_self.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c trans4_mat_irrep_wrt.cc -o trans4_mat_irrep_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_sort.cc -o buf4_sort.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_print.cc -o file2_print.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c set_default.cc -o set_default.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_axpbycz.cc -o file2_axpbycz.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_axpbycz.cc -o buf4_axpbycz.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_symm.cc -o buf4_symm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_scmcopy.cc -o buf4_scmcopy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c file2_scm.cc -o file2_scm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c buf4_sort_ooc.cc -o buf4_sort_ooc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c block_matrix.cc -o block_matrix.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c memfree.cc -o memfree.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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_RHF.cc -o cc3_sigma_RHF.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cc3_sigma_UHF.cc -o cc3_sigma_UHF.o buf4_sort_axpy.cc:2156:1: warning: control reaches end of non-void function [-Wreturn-type] } ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c cc3_sigma_RHF_ic.cc -o cc3_sigma_RHF_ic.o 1 warning generated. 1 warning generated. 1 warning generated. /«PKGBUILDDIR»/bin/mkdirs.sh `dirname ../../../lib/libPSI_dpd.a` rm -f ../../../lib/libPSI_dpd.a ar r ../../../lib/libPSI_dpd.a 4mat_irrep_print.o buf4_symm2.o file2_trace.o buf4_axpy.o close.o file4_cache.o buf4_close.o contract222.o file4_close.o buf4_copy.o contract244.o file4_init.o buf4_dirprd.o contract422.o file4_init_nocache.o buf4_dot.o contract424.o file4_mat_irrep_close.o buf4_dump.o contract442.o file4_mat_irrep_init.o buf4_init.o contract444.o file4_mat_irrep_rd.o buf4_mat_irrep_close.o dot13.o file4_mat_irrep_rd_block.o buf4_mat_irrep_close_block.o dot14.o file4_mat_irrep_row_close.o buf4_mat_irrep_init.o dot23.o file4_mat_irrep_row_init.o buf4_mat_irrep_init_block.o dot24.o file4_mat_irrep_row_rd.o buf4_mat_irrep_rd.o error.o file4_mat_irrep_row_wrt.o buf4_mat_irrep_rd_block.o file2_axpy.o file4_mat_irrep_row_zero.o buf4_mat_irrep_row_close.o file2_cache.o file4_mat_irrep_wrt.o buf4_mat_irrep_row_init.o file2_close.o file4_mat_irrep_wrt_block.o buf4_mat_irrep_row_rd.o file2_copy.o file4_print.o buf4_mat_irrep_row_wrt.o file2_dirprd.o init.o buf4_mat_irrep_row_zero.o file2_dot.o trans4_close.o buf4_mat_irrep_shift13.o file2_init.o trans4_init.o buf4_mat_irrep_shift31.o file2_mat_close.o trans4_mat_irrep_close.o buf4_mat_irrep_wrt.o file2_mat_init.o trans4_mat_irrep_init.o buf4_mat_irrep_wrt_block.o file2_mat_print.o trans4_mat_irrep_rd.o buf4_dot_self.o file2_mat_rd.o trans4_mat_irrep_shift13.o buf4_print.o file2_mat_wrt.o trans4_mat_irrep_shift31.o buf4_scm.o file2_dot_self.o trans4_mat_irrep_wrt.o buf4_sort.o file2_print.o set_default.o file2_axpbycz.o buf4_axpbycz.o buf4_symm.o buf4_scmcopy.o file2_scm.o buf4_sort_ooc.o block_matrix.o memfree.o trace42_13.o buf4_sort_axpy.o 3d_sort.o T3_AAA.o T3_AAB.o T3_RHF.o T3_RHF_ic.o cc3_sigma_RHF.o cc3_sigma_UHF.o cc3_sigma_RHF_ic.o ar: creating ../../../lib/libPSI_dpd.a ranlib ../../../lib/libPSI_dpd.a make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libdpd' ... Making in libutil ... 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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libutil' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libutil' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/liboptions' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/liboptions' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libmoinfo' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libmoinfo' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libbasis' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libbasis' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/lib/libmints' make[5]: Entering directory `/«PKGBUILDDIR»/src/lib/libmints' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 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 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 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 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 { ^~~~~~~ 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 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 11 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 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c twobody.cc -o twobody.o 11 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 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 { ^~~~~~~ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=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 1 warning generated. In file included from 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 { ^~~~~~~ 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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/bin/psi3' make[5]: Entering directory `/«PKGBUILDDIR»/src/bin/psi3' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/bin/input' make[5]: Entering directory `/«PKGBUILDDIR»/src/bin/input' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 read_basis.cc:341:1: warning: control may reach end of non-void function [-Wreturn-type] } ^g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_usotao.cc -o build_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 -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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 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 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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/bin/cints' make[5]: Entering directory `/«PKGBUILDDIR»/src/bin/cints' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«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 /«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_symm.cc -o te_deriv1_scf_thread_symm.o /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc:227:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc:227:19: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc:227:43: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~ ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_corr.cc:227:43: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/deriv2.cc -o deriv2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Default_Deriv2/enuc_deriv2.cc -o enuc_deriv2.o /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~~~~~~~~^~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:19: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:43: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sk && sj == sl || si == sl && sj == sk) ~~ ~~~~~~~~~^~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:43: note: place parentheses around the '&&' expression to silence this warning if (si == sk && sj == sl || si == sl && sj == sk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc:310:21: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usi == usk && usj == usl || usi == usl && usj == usk) ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc:310:21: note: place parentheses around the '&&' expression to silence this warning if (usi == usk && usj == usl || usi == usl && usj == usk) ^ ( ) /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc:310:49: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usi == usk && usj == usl || usi == usl && usj == usk) ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ /«PKGBUILDDIR»/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc:310:49: note: place parentheses around the '&&' expression to silence this warning if (usi == usk && usj == usl || usi == usl && usj == usk) ^ ( ) 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«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 /«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock.cc/«PKGBUILDDIR»/src/bin/cints/Fock/hf_fock_thread.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) ); ^ :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.cc:202:11: warning: enumeration value 'twocon' not handled in switch [-Wswitch] switch (UserOptions.reftype) { ^ /«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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/rmp2r12_energy_thread.cc -o rmp2r12_energy_thread.o 10 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_aa.cc -o ump2r12_energy_aa.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_bb.cc -o ump2r12_energy_bb.o /«PKGBUILDDIR»/src/bin/cints/MP2R12/rmp2r12_energy.cc:203:26: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] rmp2r12_energy_thread( (void *) (UserOptions.num_threads - 1) ); ^ 14 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_thread_aa.cc -o ump2r12_energy_thread_aa.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«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 /«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_bb.cc/«PKGBUILDDIR»/src/bin/cints/MP2R12/ump2r12_energy_aa.cc: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) ); ^ :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 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.cc -o mkpt2_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/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) { ^ /«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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«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 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/read_gen_opdm.cc -o read_gen_opdm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_occ_evec.cc -o read_scf_occ_evec.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/read_scf_opdm.cc -o read_scf_opdm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/schwartz.cc -o schwartz.o /«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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/symm.cc -o symm.o 3 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/taylor_fm_eval.cc -o taylor_fm_eval.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«PKGBUILDDIR»/src/bin/cints/MP2R12 -I/«PKGBUILDDIR»/src/bin/cints/GIAO_Deriv -I/«PKGBUILDDIR»/src/bin/cints/MkPT2 -I/«PKGBUILDDIR»/src/bin/cints/DFT -c /«PKGBUILDDIR»/src/bin/cints/Tools/transform.cc -o transform.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -I/«PKGBUILDDIR»/src/bin/cints -I/«PKGBUILDDIR»/src/bin/cints/Tools -I/«PKGBUILDDIR»/src/bin/cints/Default_Ints -I/«PKGBUILDDIR»/src/bin/cints/OEProp_Ints -I/«PKGBUILDDIR»/src/bin/cints/Fock -I/«PKGBUILDDIR»/src/bin/cints/MP2 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv1 -I/«PKGBUILDDIR»/src/bin/cints/Default_Deriv2 -I/«PKGBUILDDIR»/src/bin/cints/CC -I/«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 /«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 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/4.8 -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../../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/4.8/../../.. -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 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 SCFuhf_iter.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.3 2004/04/10 19:41:32 crawdad ^ uhf_iter.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ uhf_iter.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ uhf_iter.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ uhf_iter.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ uhf_iter.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.2 2004/04/09 00:17:37 evaleev ^ uhf_iter.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Corrected dimensions of the matrix. ^ uhf_iter.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.1 2004/04/07 03:23:32 crawdad ^ uhf_iter.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Working to fix UHF-based DIIS. ^ uhf_iter.cc:24:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/12/06 15:50:32 crawdad ^ uhf_iter.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ uhf_iter.cc:28:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ uhf_iter.cc:29:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/12/05 19:40:04 sbrown ^ uhf_iter.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ uhf_iter.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:22 evaleev ^ uhf_iter.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ uhf_iter.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ uhf_iter.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ uhf_iter.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:34 evaleev ^ uhf_iter.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ uhf_iter.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/17 19:40:47 evaleev ^ uhf_iter.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ uhf_iter.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/04 19:24:31 localpsi ^ uhf_iter.cc:47:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ uhf_iter.cc:48:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ uhf_iter.cc:49:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ uhf_iter.cc:50:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ uhf_iter.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^ uhf_iter.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ uhf_iter.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:55:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ uhf_iter.cc:56:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ uhf_iter.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:58:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ uhf_iter.cc:59:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ uhf_iter.cc:60:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ uhf_iter.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ uhf_iter.cc:62:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ uhf_iter.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:64:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ uhf_iter.cc:65:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ uhf_iter.cc:66:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ uhf_iter.cc:67:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ uhf_iter.cc:68:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ uhf_iter.cc:69:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ uhf_iter.cc:70:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:71:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ uhf_iter.cc:72:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ uhf_iter.cc:73:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ uhf_iter.cc:74:1: warning: '/*' within block comment [-Wcomment] /* ^ ^ 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] /* ^ 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. ^ dmatuhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.8.1 2004/04/10 19:41:32 crawdad ^ dmatuhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ dmatuhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ dmatuhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ dmatuhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ dmatuhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ dmatuhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen ^ dmatuhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ dmatuhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/12/05 19:40:03 sbrown ^ dmatuhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ dmatuhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ dmatuhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ dmatuhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmatuhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmatuhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmatuhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmatuhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmatuhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmatuhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ dmatuhf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmatuhf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ dmatuhf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ dmatuhf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/17 19:40:46 evaleev ^ dmatuhf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmatuhf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:56 sbrown ^ dmatuhf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ dmatuhf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ dmatuhf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ findit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ findit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ findit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ findit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ findit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ findit_uhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ findit_uhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ findit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ findit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ findit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ findit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ findit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from 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] 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. ^ ./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] /* 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] 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 ^ /* 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] /* 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: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] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from schmit_uhf.cc:46: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* 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 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] In file included from findit_uhf.cc:54: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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 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 ^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] /* ^ ./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: /* ^ ./common.h ./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] /* ^ 139 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 sortev.cc | sed 's/^sortev.o/sortev.o sortev.d/g' > sortev.d 202 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 guess.cc | sed 's/^guess.o/guess.o guess.d/g' > guess.d In file included from init_uhf.cc:15: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk.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] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 ^ ./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] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./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: /* 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] /* ^ '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./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] /* ^ 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 check_rot.cc | sed 's/^check_rot.o/check_rot.o check_rot.d/g' > check_rot.d /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] 139 warnings generated. :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] 195/* 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] /* 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] /* ^ /* 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:144:1In file included from sortev.cc:14: In file included from 168 warnings generated. : 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: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] 139 warnings generated. 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] /* 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: 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]/* 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: 139 warnings generated. 165 warnings generated. '/*' 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 warnings generated. '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./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:141:1shalf.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] : 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] /* ^ /* 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:39:1schmit.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 ^ : warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad ^ shalf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ shalf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ shalf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ shalf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ shalf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ shalf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:18 evaleev ^ shalf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ shalf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ shalf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ shalf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ shalf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ shalf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ shalf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ shalf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 18:39:03 evaleev ^ shalf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ shalf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ shalf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ shalf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from check_rot.cc:20: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: : 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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 /* 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: 139scf_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 ^ warnings generated. '/*' 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:In file included from shalf.cc:71: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] In file included from sdot.cc:25: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] 139 warnings generated. /* 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 scf_iter_2.cc:36: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^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: ./common.h:49:1: 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] /* ^ '/*' 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] 151 warnings generated. 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 ^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: 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: ./common.h:30:1: 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 ^ 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 ^ 139 warnings generated. rdtwo.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4.4.1 2003/12/31 01:59:54 crawdad ^ rdtwo.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Removed use_iwl option, which was deprecated anyway. cscf now depends only ^ rdtwo.cc:13:1: warning: '/*' within block comment [-Wcomment] /* on libpsio for its I/O functions. ^ rdtwo.cc:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdtwo.cc:15:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ^ rdtwo.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ rdtwo.cc:18:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ rdtwo.cc:19:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdtwo.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/04/03 02:06:01 janssen ^ rdtwo.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ rdtwo.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2002/03/25 02:17:36 janssen ^ rdtwo.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ rdtwo.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ rdtwo.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdtwo.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/02 23:55:59 localpsi ^ rdtwo.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ rdtwo.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ rdtwo.cc:34:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ rdtwo.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:36:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ rdtwo.cc:37:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ rdtwo.cc:38:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ rdtwo.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ rdtwo.cc:40:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ rdtwo.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:42:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ rdtwo.cc:43:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ rdtwo.cc:44:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ rdtwo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ rdtwo.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ rdtwo.cc:47:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ rdtwo.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:16 evaleev ^ rdtwo.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdtwo.cc:51:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdtwo.cc:52:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdtwo.cc:53:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdtwo.cc:54:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdtwo.cc:55:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdtwo.cc:56:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdtwo.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/07/24 18:13:54 crawdad ^ rdtwo.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ rdtwo.cc:60:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ rdtwo.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:69:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdtwo.cc:70:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdtwo.cc:71:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from 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 rotate_vector.cc | sed 's/^rotate_vector.o/rotate_vector.o rotate_vector.d/g' > rotate_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 -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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 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] 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] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41: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: warningrotate_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] /* 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:110:1rdone.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: : 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] /* 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: : '/*' 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 1.5 2002/04/03 02:06:01 janssen ^ rdone.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ rdone.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/06 22:44:41 sherrill ^ rdone.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Add new keyword orthog_only = true to just orthogonalize orbitals and do ^ rdone.cc:19:1: warning: '/*' within block comment [-Wcomment] /* nothing else. ^ rdone.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/21 21:00:37 crawdad ^ rdone.cc:22:1: warning: '/*' within block comment [-Wcomment] /* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only ^ rdone.cc:23:1: warning: '/*' within block comment [-Wcomment] /* read and write one-electron quantities and to more explicitly use the libpsio ^ rdone.cc:24:1: warning: '/*' within block comment [-Wcomment] /* structure to allow multiple quantities in a single one-electron IWL file. ^ rdone.cc:25:1: warning: '/*' within block comment [-Wcomment] /* The frozen-core energy is no longer dealt with in these functions, but is ^ rdone.cc:26:1: warning: '/*' within block comment [-Wcomment] /* now handled in libfile30. The argument lists for these functions have ^ rdone.cc:27:1: warning: '/*' within block comment [-Wcomment] /* therefore changed quite a lot, and I've tried to correct all the PSI3 ^ rdone.cc:28:1: warning: '/*' within block comment [-Wcomment] /* codes that are affected. ^ rdone.cc:29:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:21 evaleev ^ rdone.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ rdone.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ rdone.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdone.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 18:10:14 evaleev ^ rdone.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ rdone.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:16 evaleev ^ rdone.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdone.cc:42:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdone.cc:43:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdone.cc:44:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdone.cc:45:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdone.cc:46:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdone.cc:47:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdone.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdone.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdone.cc:51:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 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] '/*' 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_o.cc:38:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ packit_o.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ packit_o.cc:40:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ packit_o.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_o.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ packit_o.cc:44:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ packit_o.cc:45:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ packit_o.cc:46:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ packit_o.cc:47:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_o.cc:48:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ packit_o.cc:49:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ packit_o.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:53 crawdad ^ packit_o.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ packit_o.cc:53:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ packit_o.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ 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] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] 151 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from rdone.cc:56: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] In file included from packit_o.cc:62: /* 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] 228 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 init_scf.cc | sed 's/^init_scf.o/init_scf.o init_scf.d/g' > init_scf.d /* 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: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] /* 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] /* ^ 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: packit_c.cc:12:1'/*' 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] /* ^ '/*' 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] 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 gprgid.cc | sed 's/^gprgid.o/gprgid.o gprgid.d/g' > gprgid.d /* 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: 182 warnings generated. /* 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] init_scf.cc:12:1: warning: 158 warnings generated. '/*' 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] /*/* 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] /* ^ ^ init_scf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2002/03/24 18:31:19 crawdad ^ init_scf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* NOW it works. ^ init_scf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/03/24 18:30:08 crawdad ^ init_scf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Beginning mods for libpsio-based file30. Current version works. ^ init_scf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/24 17:28:14 crawdad ^ init_scf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Minor modifications in preparation for conversion to libpsio-based file30. ^ init_scf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:21 evaleev ^ init_scf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ init_scf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev ^ init_scf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ init_scf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ init_scf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ init_scf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/11 16:00:38 localpsi ^ init_scf.cc:65:1: warning: '/*' within block comment [-Wcomment] /* Fixed minor bug in occupations. STB (11/11/99) ^ init_scf.cc:66:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:29 localpsi ^ init_scf.cc:68:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ init_scf.cc:69:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ init_scf.cc:70:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ init_scf.cc:71:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ init_scf.cc:72:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ init_scf.cc:74:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ init_scf.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:15 evaleev ^ init_scf.cc:77:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ init_scf.cc:78:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ init_scf.cc:79:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ init_scf.cc:80:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ init_scf.cc:81:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ init_scf.cc:82:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ init_scf.cc:83:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 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 ^ /* 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] : warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/12/06 15:50:32 crawdad ^ packit_c.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ packit_c.cc:14:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ packit_c.cc:15:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ packit_c.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2001/06/29 20:39:29 evaleev ^ packit_c.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ packit_c.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ packit_c.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ packit_c.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:30 localpsi ^ packit_c.cc:24:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ packit_c.cc:25:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ packit_c.cc:26:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ packit_c.cc:27:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ packit_c.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 23:55:58 localpsi ^ packit_c.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ packit_c.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:32:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ packit_c.cc:33:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ packit_c.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:35:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ packit_c.cc:36:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ packit_c.cc:37:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ packit_c.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ packit_c.cc:39:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ packit_c.cc:40:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:41:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ packit_c.cc:42:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ packit_c.cc:43:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_c.cc:44:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ packit_c.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ packit_c.cc:46:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ packit_c.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_c.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ packit_c.cc:50:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ packit_c.cc:51:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ packit_c.cc:52:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ packit_c.cc:53:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_c.cc:54:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ packit_c.cc:55:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ packit_c.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:52 crawdad ^ packit_c.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ packit_c.cc:59:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ packit_c.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ /* 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] /* 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 ^ 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] /* 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 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'/*' 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. /* 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] /* ^ /* 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] : warning: '/*' within block comment [-Wcomment] /* ^ 139In file included from 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] 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: 195 warnings generated. /* 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] /* ^ 157 warnings generated. formgc.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formgc.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formgc.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ formgc.cc:13:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ formgc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgc.cc:17:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgc.cc:18:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgc.cc:19:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formgc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formgc.cc:21:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formgc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formgc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgo.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ formg2.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formg2.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formg2.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formg2.cc:13:1: 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 formg2.cc | sed 's/^formg2.o/formg2.o formg2.d/g' > formg2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 ./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: : 188 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib ecalc.cc | sed 's/^ecalc.o/ecalc.o ecalc.d/g' > ecalc.d '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formg2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formg2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formg2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formg2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formg2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formg2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formg2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formg2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formg2.cc:23:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ '/*' 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: 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. findit.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ findit.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:14 evaleev ^ findit.cc:15:1: warning: '/*' within block comment [-Wcomment]^ ./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] /* 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] errchk.cc :9:1: warning: 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] '/*' 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: In file included from '/*' 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 ^ '/*' 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] /* ^ form_vec.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8.8.1 2004/04/10 19:41:32 crawdad ^ form_vec.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ form_vec.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ form_vec.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ form_vec.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ form_vec.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ form_vec.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/04/03 02:06:01 janssen ^ form_vec.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ form_vec.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/03/25 02:51:57 janssen ^ form_vec.cc:23:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ form_vec.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/10/13 19:51:20 evaleev ^ form_vec.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ form_vec.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:31 sbrown ^ form_vec.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ form_vec.cc:30:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ form_vec.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/07/06 21:06:05 sbrown ^ form_vec.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Fixed a seg fault inf form_vec.c ^ form_vec.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/07/06 20:04:01 sbrown ^ form_vec.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ form_vec.cc:37:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ form_vec.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/07/05 21:47:30 sbrown ^ form_vec.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. ^ form_vec.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ form_vec.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ form_vec.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ form_vec.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the 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 ^ 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 dmat_2.cc | sed 's/^dmat_2.o/dmat_2.o dmat_2.d/g' > dmat_2.d 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.15 warnings generated. ^ ./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] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 /* 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: warningecalc.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:60In file included from :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:72:1form_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. : 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: ^ ./common.h:20:1: 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 ^ : '/*' 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. ^ /* 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] /* ^ 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 ^ /* 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 1.2 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] /* ^ /* 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: dmat.cc:9:1: In file included from ecalc.cc:94: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h: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 = mix154 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 ^ ./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 '/*' 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 1.7 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] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmat.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/02 23:23:42 evaleev ^ dmat.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Commented out a line in dmat.. ^ dmat.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ dmat.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ dmat.cc:50:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ dmat.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ dmat.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat.cc:54:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat.cc:55:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ dmat.cc:56:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ dmat.cc:57:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ dmat.cc:58:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ dmat.cc:59:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ dmat.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ dmat.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmat.cc:63:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ dmat.cc:64:1: warning: '/*' within block comment [-Wcomment] /* ^ ^ ./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: 185 warningsIn file included from findit.cc:34: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] : '/*' 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 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] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] In file included from 157 warnings/* 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] /* ^ generated. /* 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] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 /* 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] /* ^ 176 warnings generated. diis.cc'/*' 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] /* ^ dmat.cc:72: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h: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] :12:1: warning: 151 warnings218 warnings generated. generated. 155 warnings generated. generated. /* 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] 217 warnings generated. /* 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: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] /* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev ^ diis.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ diis.cc:14:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ diis.cc:15:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ diis.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.1 2004/04/06 21:29:05 crawdad ^ diis.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ diis.cc:19:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ diis.cc:20:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ diis.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ diis.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ diis.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ diis.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:55 localpsi ^ diis.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ diis.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ diis.cc:30:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ diis.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:32:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ diis.cc:33:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ diis.cc:34:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ diis.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ diis.cc:36:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ diis.cc:37:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:38:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ diis.cc:39:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ diis.cc:40:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ diis.cc:41:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ diis.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ diis.cc:43:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ diis.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ diis.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ diis.cc:47:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ diis.cc:48:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ diis.cc:49:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ diis.cc:50:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ diis.cc:51:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ diis.cc:52:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ diis.cc:53:1: 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 ^ 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: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 cscf.cc | sed 's/^cscf.o/cscf.o cscf.d/g' > cscf.d '/*' 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] /* ^ '/*' 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] 195 warnings generated. /* ^ 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: 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] cscf.cc:6:1: 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] 184 warnings generated. /* 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] /* 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: warningIn file included from : '/*' 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. cscf.cc^ :./common.h171: :./common.h141::101::1 warning:: '/*' within block comment [-Wcomment]warning : /*'/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad^ ./common.h: 142^: 1./common.h: :warning11: :'/*' within block comment [-Wcomment]1 :/* Revision 1.4 1999/08/11 19:24:53 evaleev warning: '/*' within block comment [-Wcomment] ^/* Major mods based on merge with stable psi-3-2-1 release. Note that this ./common.h:143: 1^: ./common.hwarning: :'/*' within block comment [-Wcomment]12 :/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run^ ./common.h:144 :^1 :./common.h :warning13: :'/*' within block comment [-Wcomment]1 :/* warning'/*' within block comment [-Wcomment] /* Changed name of mxcoef keyword to Mxcoef ^ cleanup.cc:116:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 03:05:45 crawdad ^ cleanup.cc:118:1: warning: '/*' within block comment [-Wcomment] /* More additions for new chkpoint file. ^ cleanup.cc:119:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:120:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2002/03/25 02:17:36 janssen ^ cleanup.cc:122:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ cleanup.cc:123:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/03/25 01:07:59 crawdad ^ cleanup.cc:125:1: warning: '/*' within block comment [-Wcomment] /* Some changes to cleanup et al. to write SCF-generated data to both old ^ cleanup.cc:126:1: warning: '/*' within block comment [-Wcomment] /* file30 and new chkpt. ^ cleanup.cc:127:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:128:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:129:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/03/25 00:02:00 sherrill ^ cleanup.cc:130:1: warning: '/*' within block comment [-Wcomment] /* Add libpsio ^ cleanup.cc:131:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:132:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/01/04 18:03:24 crawdad ^ cleanup.cc:133:1: warning: '/*' within block comment [-Wcomment] /* Minor change to set phase_check flag to true when starting from a core ^ cleanup.cc:134:1: warning: '/*' within block comment [-Wcomment] /* guess. This is to allow correlated calculations that might have stopped ^ cleanup.cc:135:1: warning: '/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^ cleanup.cc:136:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:137:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2001/06/29 20:39:27 evaleev ^ cleanup.cc:139:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ cleanup.cc:140:1: warning/* 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] /* ^ : '/*' within block comment [-Wcomment] /* ^ cleanup.cc:141:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2001/05/31 01:12:25 sherrill ^ cleanup.cc:142:1: warning: '/*' within block comment [-Wcomment] /* fix up printing orbital eigenvalues, now does TCSCF too! ^ cleanup.cc:143:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:144:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2001/04/11 19:31:46 sherrill ^ cleanup.cc:145:1: warning: '/*' within block comment [-Wcomment] /* I removed printing all MO's by default, since this gets pretty big ^ cleanup.cc:146:1: warning: '/*' within block comment [-Wcomment] /* and useless for many of the molecules of interest today. I added ^ cleanup.cc:147:1: warning: '/*' within block comment [-Wcomment] /* a nice subroutine to print out orbital eigenvalues. It seems ^ cleanup.cc:148:1: warning: '/*' within block comment [-Wcomment] /* to work for RHF/ROHF/UHF but is probably broken for TCSCF, which ^ cleanup.cc:149:1: warning: '/*' within block comment [-Wcomment] /* I'll try to check later. ^ cleanup.cc:150:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:151:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:19 evaleev ^ cleanup.cc:152:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new ^ cleanup.cc:153:1: warning: '/*' within block comment [-Wcomment] /* "Mo-projection-capable" INPUT. ^ cleanup.cc:154:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:155:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/08/23 17:15:15 sbrown ^ cleanup.cc:156:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ cleanup.cc:157:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ cleanup.cc:158:1: warning: '/*' within block comment [-Wcomment] /* density. ^ cleanup.cc:159:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:160:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev ^ cleanup.cc:161:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ cleanup.cc:162:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:163:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/11 21:04:36 evaleev ^ cleanup.cc:164:1: warning: '/*' within block comment [-Wcomment] /* A very minor fix. ^ cleanup.cc:165:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:185:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/10/22 19:47:17 evaleev ^ cleanup.cc:186:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ cleanup.cc:187:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:188:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/11 17:03:17 evaleev ^ cleanup.cc:189:1: warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ cleanup.cc:190:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:191:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/19 14:44:16 evaleev ^ cleanup.cc:192:1: warning: '/*' within block comment [-Wcomment] /* Tiny fix in cleanup(). ^ cleanup.cc:193:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:194:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ cleanup.cc:195:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ cleanup.cc:196:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ cleanup.cc:197:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ cleanup.cc:198:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ cleanup.cc:199:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add ^ cleanup.cc:200:1: warning: '/*' within block comment [-Wcomment] /* some. The progrem prints out a warning if near-linear dependencies are ^ cleanup.cc:201:1: warning: '/*' within block comment [-Wcomment] /* found. TRANSQT and a whole bunch of other codes has to be fixed to ^ cleanup.cc:202:1: warning: '/*' within block comment [-Wcomment] /* work with such basis sets. ^ cleanup.cc:203:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:204:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ cleanup.cc:205:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ cleanup.cc:206:1: warning: '/*' within block comment [-Wcomment] /* -Ed */ ^ ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ : '/*' within block comment [-Wcomment] /* 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] /* ^ 184 warnings generated. 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: 139 warnings generated. '/*' 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] /* ^ 140 warnings generated. 318 warnings generated. make[5]: Leaving directory `/«PKGBUILDDIR»/src/bin/cscf' make[5]: Entering directory `/«PKGBUILDDIR»/src/bin/cscf' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 diis.cc^ 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: warning: '/*' within block comment [-Wcomment] /* Working on changes for new libchkpt code. Current version does no reading ^ cleanup.cc:111:1: warning: '/*' within block comment [-Wcomment] /* from chkpt yet. ^ cleanup.cc:112:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:113:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/03/25 03:16:51 sherrill ^ cleanup.cc:115:1: warning: '/*' within block comment [-Wcomment] /* Changed name of mxcoef keyword to Mxcoef ^ cleanup.cc:116:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 03:05:45 crawdad ^ cleanup.cc:118:1: warning: '/*' within block comment [-Wcomment] /* More additions for new chkpoint file. ^ cleanup.cc:119:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:120:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2002/03/25 02:17:36 janssen ^ cleanup.cc:122:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ cleanup.cc:123:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/03/25 01:07:59 crawdad ^ cleanup.cc:125:1: warning: '/*' within block comment [-Wcomment] /* Some changes to cleanup et al. to write SCF-generated data to both old ^ cleanup.cc:126:1: warning: '/*' within block comment [-Wcomment] /* file30 and new chkpt. ^ cleanup.cc:127:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:128:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:129:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/03/25 00:02:00 sherrill ^ cleanup.cc:130:1: warning: '/*' within block comment [-Wcomment] /* Add libpsio ^ :12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev ^ diis.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ diis.cc:14:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ diis.cc:15:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ diis.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.1 2004/04/06 21:29:05 crawdad ^ diis.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ diis.cc:19:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ diis.cc:20:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ diis.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ diis.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ diis.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ diis.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:55 localpsi ^ diis.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ diis.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ diis.cc:30:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ diis.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:32:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ diis.cc:33:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ diis.cc:34:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ diis.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ diis.cc:36:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ diis.cc:37:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:38:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ diis.cc:39:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ diis.cc:40:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ diis.cc:41:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ diis.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ diis.cc:43:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ diis.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ diis.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ diis.cc:47:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ diis.cc:48:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ diis.cc:49:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ diis.cc:50:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ diis.cc:51:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ diis.cc:52:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ diis.cc:53:1: 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.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/12/05 19:40:03 sbrown ^ dmat.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ dmat.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/10 18:03:30 sbrown ^ dmat.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ dmat.cc:14:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ dmat.cc:15:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/06 20:04:01 sbrown ^ dmat.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ dmat.cc:18:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ dmat.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/26 19:04:09 sbrown ^ dmat.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ dmat.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:14:59 evaleev ^ dmat.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ dmat.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmat.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmat.cc:30:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmat.cc:31:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmat.cc:32:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmat.cc:33:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmat.cc:34:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ dmat.cc:35:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmat.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ dmat.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ dmat.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/17 19:40:45 evaleev ^ dmat.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmat.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/02 23:23:42 evaleev ^ dmat.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Commented out a line in dmat.. ^ dmat.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ dmat.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ dmat.cc:50:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ dmat.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ dmat.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat.cc:54:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat.cc:55:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ dmat.cc:56:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ dmat.cc:57:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ dmat.cc:58:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ dmat.cc:59:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ dmat.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ dmat.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmat.cc:63:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ dmat.cc:64:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:131:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:132:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/01/04 18:03:24 crawdad ^ cleanup.cc:133:1: warning: '/*' within block comment [-Wcomment] /* Minor change to set phase_check flag to true when starting from a core ^ cleanup.cc:134:1: warning: '/*' within block comment [-Wcomment] /* guess. This is to allow correlated calculations that might have stopped ^ cleanup.cc:135:1: warning: '/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^ cleanup.cc:136:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:137:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2001/06/29 20:39:27 evaleev ^ cleanup.cc:139:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ cleanup.cc:140:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:141:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2001/05/31 01:12:25 sherrill ^ cleanup.cc:142:1: warning: '/*' within block comment [-Wcomment] /* fix up printing orbital eigenvalues, now does TCSCF too! ^ cleanup.cc:143:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:144:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2001/04/11 19:31:46 sherrill ^ cleanup.cc:145:1: warning: '/*' within block comment [-Wcomment] /* I removed printing all MO's by default, since this gets pretty big ^ cleanup.cc:146:1: warning: '/*' within block comment [-Wcomment] /* and useless for many of the molecules of interest today. I added ^ cleanup.cc:147:1: warning: '/*' within block comment [-Wcomment] /* a nice subroutine to print out orbital eigenvalues. It seems ^ cleanup.cc:148:1: warning: '/*' within block comment [-Wcomment] /* to work for RHF/ROHF/UHF but is probably broken for TCSCF, which ^ cleanup.cc:149:1: warning: '/*' within block comment [-Wcomment] /* I'll try to check later. ^ cleanup.cc:150:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:151:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:19 evaleev ^ cleanup.cc:152:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new ^ cleanup.cc:153:1: warning: '/*' within block comment [-Wcomment] /* "Mo-projection-capable" INPUT. ^ cleanup.cc:154:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:155:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/08/23 17:15:15 sbrown ^ cleanup.cc:156:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ cleanup.cc:157:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ cleanup.cc:158:1: warning: '/*' within block comment [-Wcomment] /* density. ^ cleanup.cc:159:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:160:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev ^ cleanup.cc:161:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ cleanup.cc:162:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:163:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/11 21:04:36 evaleev ^ cleanup.cc:164:1: warning: '/*' within block comment [-Wcomment] /* A very minor fix. ^ cleanup.cc:165:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:185:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/10/22 19:47:17 evaleev ^ cleanup.cc:186:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ cleanup.cc:187:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:188:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/11 17:03:17 evaleev ^ cleanup.cc:189:1: warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ cleanup.cc:190:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:191:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/19 14:44:16 evaleev ^ cleanup.cc:192:1: warning: '/*' within block comment [-Wcomment] /* Tiny fix in cleanup(). ^ cleanup.cc:193:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:194:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ cleanup.cc:195:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ cleanup.cc:196:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ cleanup.cc:197:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ cleanup.cc:198:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ cleanup.cc:199:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add ^ cleanup.cc:200:1: warning: '/*' within block comment [-Wcomment] /* some. The progrem prints out a warning if near-linear dependencies are ^ cleanup.cc:201:1: warning: '/*' within block comment [-Wcomment] /* found. TRANSQT and a whole bunch of other codes has to be fixed to ^ cleanup.cc:202:1: warning: '/*' within block comment [-Wcomment] /* work with such basis sets. ^ cleanup.cc:203:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:204:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ cleanup.cc:205:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ cleanup.cc:206:1: warning: '/*' within block comment [-Wcomment] /* -Ed */ ^ 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: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 ^ findit.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ findit.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:14 evaleev ^ findit.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ findit.cc:16:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ findit.cc:17:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ findit.cc:18:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ findit.cc:19:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ findit.cc:20:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ findit.cc:21:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ findit.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ findit.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:51 crawdad ^ findit.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ findit.cc:25:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ findit.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ 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 ^ formg2.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formg2.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formg2.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formg2.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formg2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formg2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formg2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formg2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formg2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formg2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formg2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formg2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formg2.cc:23:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 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:67In 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: :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] 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] '/*' 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 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: '/*' 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:96In 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] formgc.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formgc.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formgc.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ formgc.cc:13:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ formgc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgc.cc:17:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgc.cc:18:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgc.cc:19:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formgc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formgc.cc:21:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formgc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formgc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from 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] /* 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] /* ^ /* 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] :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.15.4.1 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:/* 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:/* 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 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] 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from formg2.cc:28: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases /* 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] 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 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] ^ ./common.h:19:1: warning: /* 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] '/*' 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: /* 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] In file included from findit.cc:34: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* 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] '/*' 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: /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* 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] /* 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] /* 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] /* 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 1.2 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] /* ^ diis.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] 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) { ^ == 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) { ^ == diis.ccdmat.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) { ^ == :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) { ^ == dmat_2.cccleanup.cc:353:15: cscf.cc:400:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nso=s->num_so) ~~~^~~~~~~~~~ cscf.cc:400:14: note: place parentheses around the assignment to silence this warning if (nso=s->num_so) ^ ( ) cscf.cc:400:14: note: use '==' to turn this assignment into an equality comparison if (nso=s->num_so) ^ == warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:353:15: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:353:15: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.cc: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) { ^ == :395:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:395:15: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:395:15: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.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.cc139 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c formgo.cc -o formgo.o :621:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:621:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) cleanup.cc:621:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == cleanup.cc:633:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ cleanup.cc:633:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) cleanup.cc:633:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == cleanup.cc:656:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:656:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:656:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.cc:739:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:739:12: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:739:12: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.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){ ^ == 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(); ^ ( ) 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 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 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:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8.8.1 2004/04/10 19:41:32 crawdad ^ form_vec.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ form_vec.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ form_vec.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ form_vec.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ form_vec.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ form_vec.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/04/03 02:06:01 janssen ^ form_vec.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ form_vec.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/03/25 02:51:57 janssen ^ form_vec.cc:23:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ form_vec.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/10/13 19:51:20 evaleev ^ form_vec.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ form_vec.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:31 sbrown ^ form_vec.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ form_vec.cc:30:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ form_vec.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/07/06 21:06:05 sbrown ^ form_vec.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Fixed a seg fault inf form_vec.c ^ form_vec.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/07/06 20:04:01 sbrown ^ form_vec.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ form_vec.cc:37:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ form_vec.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/07/05 21:47:30 sbrown ^ form_vec.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. ^ form_vec.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ form_vec.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ form_vec.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ form_vec.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the 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 ^ 219 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c init_scf.cc -o init_scf.o gprgid.cc155:9:1: 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 warnings generated. :1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c packit_c.cc -o packit_c.o 196 warnings generated. 12g++ -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 159 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c rdone.cc -o rdone.o 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 rdtwo.cc -o rdtwo.o warnings generated. 188g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c scf_input.cc -o scf_input.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:45:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/03/24 18:30:08 crawdad ^ init_scf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Beginning mods for libpsio-based file30. Current version works. ^ init_scf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/24 17:28:14 crawdad ^ init_scf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Minor modifications in preparation for conversion to libpsio-based file30. ^ init_scf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:21 evaleev ^ init_scf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ init_scf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev ^ init_scf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ init_scf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ init_scf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ init_scf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/11 16:00:38 localpsi ^ init_scf.cc:65:1: warning: '/*' within block comment [-Wcomment] /* Fixed minor bug in occupations. STB (11/11/99) ^ init_scf.cc:66:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:29 localpsi ^ init_scf.cc:68:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ init_scf.cc:69:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ init_scf.cc:70:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ init_scf.cc:71:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ init_scf.cc:72:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ init_scf.cc:74:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ init_scf.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:15 evaleev ^ init_scf.cc:77:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ init_scf.cc:78:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ init_scf.cc:79:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ init_scf.cc:80:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ init_scf.cc:81:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ init_scf.cc:82:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ init_scf.cc:83:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ init_scf.cc:84:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 19:24:53 evaleev ^ init_scf.cc:86:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ init_scf.cc:87:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ init_scf.cc:89:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ init_scf.cc:90:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 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] /* 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] /* ^ packit_o.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ^ packit_o.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ packit_o.cc:11:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ packit_o.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ packit_o.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/29 20:39:29 evaleev ^ packit_o.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ packit_o.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev ^ packit_o.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ packit_o.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ packit_o.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ packit_o.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 23:55:59 localpsi ^ packit_o.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ packit_o.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ packit_o.cc:27:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ packit_o.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ packit_o.cc:30:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ packit_o.cc:31:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ packit_o.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ packit_o.cc:33:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ packit_o.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:35:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ packit_o.cc:36:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ packit_o.cc:37:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_o.cc:38:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ packit_o.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ packit_o.cc:40:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ packit_o.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_o.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ packit_o.cc:44:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ packit_o.cc:45:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ packit_o.cc:46:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ packit_o.cc:47:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_o.cc:48:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ packit_o.cc:49:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ packit_o.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:53 crawdad ^ packit_o.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ packit_o.cc:53:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ packit_o.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2002/12/06 15:50:32 crawdad ^ rdone.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ rdone.cc:11:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ rdone.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen ^ rdone.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ rdone.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/06 22:44:41 sherrill ^ rdone.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Add new keyword orthog_only = true to just orthogonalize orbitals and do ^ rdone.cc:19:1: warning: '/*' within block comment [-Wcomment] /* nothing else. ^ rdone.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/21 21:00:37 crawdad ^ rdone.cc:22:1: warning: '/*' within block comment [-Wcomment] /* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only ^ rdone.cc:23:1: warning: '/*' within block comment [-Wcomment] /* read and write one-electron quantities and to more explicitly use the libpsio ^ rdone.cc:24:1: warning: '/*' within block comment [-Wcomment] /* structure to allow multiple quantities in a single one-electron IWL file. ^ rdone.cc:25:1: warning: '/*' within block comment [-Wcomment] /* The frozen-core energy is no longer dealt with in these functions, but is ^ rdone.cc:26:1: warning: '/*' within block comment [-Wcomment] /* now handled in libfile30. The argument lists for these functions have ^ rdone.cc:27:1: warning: '/*' within block comment [-Wcomment] /* therefore changed quite a lot, and I've tried to correct all the PSI3 ^ rdone.cc:28:1: warning: '/*' within block comment [-Wcomment] /* codes that are affected. ^ rdone.cc:29:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:21 evaleev ^ rdone.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ rdone.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:34: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] 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 ^ /* other refrences have been added for UHF. ^ rdtwo.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:36:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ rdtwo.cc:37:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ rdtwo.cc:38:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ rdtwo.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ rdtwo.cc:40:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ rdtwo.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:42:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ rdtwo.cc:43:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ rdtwo.cc:44:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ rdtwo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ rdtwo.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ rdtwo.cc:47:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ rdtwo.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:16 evaleev ^ rdtwo.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdtwo.cc:51:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdtwo.cc:52:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdtwo.cc:53:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdtwo.cc:54:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdtwo.cc:55:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdtwo.cc:56:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdtwo.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/07/24 18:13:54 crawdad ^ rdtwo.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ rdtwo.cc:60:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ rdtwo.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:69:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdtwo.cc:70:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdtwo.cc:71:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ rotate_vector.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rotate_vector.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from 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 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] /* 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: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] /* ^ 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]In file included from 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] ./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 /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from rdone.cc:56: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* 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 ^ : '/*' 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] /* ^ /* -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] /*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. ^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:./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] /* 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: ^ ./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: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:130:1:1: 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:'/*' 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: 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] /* ^ 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] '/*' 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] /* ^ /* 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. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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_o.cc:130:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_o.ccinit_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)); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ :130:15: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) packit_o.cc:130:15: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == packit_o.ccpackit_c.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) { ^ == :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) { ^ == scf_iter.cc178rotate_vector.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2004/05/03 04:32:40 crawdad ^ scf_iter.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ scf_iter.cc:11:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ scf_iter.cc:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ scf_iter.cc:13:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ scf_iter.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.8.2 2004/04/21 15:45:07 evaleev ^ scf_iter.cc:16:1: warning: '/*' within block comment [-Wcomment] warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c scf_iter_2.cc -o scf_iter_2.o 187/* 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::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) { ^ == rdtwo.cc 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] 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 /* 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 ^ :162:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ rdtwo.cc:162:18: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) rdtwo.cc:162:46: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ rdtwo.cc:162:46: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) rdtwo.cc:220:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ rdtwo.cc:220:18: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) 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_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_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) { ^ == 220 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c sdot.cc -o sdot.o scf_iter_2.ccschmit.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: :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] /* ^ 190 warnings generated. '/*' 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 ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 197 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c phases.cc -o phases.o 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 guess.cc -o guess.o sdot.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:18 evaleev ^ sdot.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ sdot.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ sdot.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ sdot.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ sdot.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ sdot.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ sdot.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ sdot.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ sdot.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ sdot.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ shalf.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2004/05/03 04:32:40 crawdad ^ shalf.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ shalf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ shalf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ shalf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.4 2004/04/21 15:45:07 evaleev ^ shalf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ shalf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ shalf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ shalf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.3 2004/04/10 19:41:32 crawdad ^ shalf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ shalf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ shalf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ shalf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ shalf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.2 2004/04/09 00:16:29 evaleev ^ shalf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Added messages explaining why DGETRF and DGETRI most likely fail. ^ shalf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.1 2004/04/06 21:29:05 crawdad ^ shalf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ shalf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ shalf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ shalf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ shalf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/11/24 22:52:17 crawdad ^ shalf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ shalf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad ^ shalf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ shalf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ shalf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ shalf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ shalf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ shalf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:18 evaleev ^ shalf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ shalf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ shalf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ shalf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ shalf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ shalf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ shalf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ shalf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 18:39:03 evaleev ^ shalf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ shalf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ shalf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ shalf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from scf_iter.cc:102: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 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: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 ^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] ./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] /* 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] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from sdot.cc:25: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h: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] 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/* 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] /* ^ : '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from check_rot.cc:20: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: 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:333 warnings generated. 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] /* ^ 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] /* ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 guess.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:138:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:138:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:138:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:150:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:150:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:150:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:174:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:174:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:174:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:195:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:195:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:195:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:218:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:218:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:218:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:221:51: warning: format specifies type 'int' but the argument has type 'char *' [-Wformat] fprintf(outfile,"\n J+X+C gmat for irrep %d",s->irrep_label); ~~ ^~~~~~~~~~~~~~ %s scf_iter.cc:233:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:233:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:233:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:358:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:358:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:358:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:446:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:446:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:446:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:479:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) ~~^~~~~~~~~~ scf_iter.cc:479:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) ^ ( ) scf_iter.cc:479:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) ^ == 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) { ^ == 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 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: note146 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 : 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.ccIn 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:108:1:275:17: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn = s->num_so) { ~~~^~~~~~~~~~~ scf_iter_2.cc:275:17: note: place parentheses around the assignment to silence this warning if (nn = s->num_so) { ^ ( ) scf_iter_2.cc:275:17: note: use '==' to turn this assignment into an equality comparison if (nn = s->num_so) { ^ == scf_iter_2.cc:294:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:294:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:294:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:410:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:410:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:410:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:443:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) ~~^~~~~~~~~~ scf_iter_2.cc:443:14: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) ^ ( ) scf_iter_2.cc:443:14: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) ^ == : 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] /* ^ 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) { ^ == 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: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 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) {159 ~~^~~~~~~~~~ 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) { ^ == guess.cc 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 :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) { ^ == 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 dmatuhf.cc -o dmatuhf.o 139 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c findit_uhf.cc -o findit_uhf.o dmatuhf.ccIn file included from occ_fun.cc:18: ./common.hfindit_uhf.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::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] 1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen ^ dmatuhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ dmatuhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/12/05 19:40:03 sbrown ^ dmatuhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ dmatuhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ dmatuhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ dmatuhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmatuhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmatuhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmatuhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmatuhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmatuhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmatuhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ dmatuhf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmatuhf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ dmatuhf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ dmatuhf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/17 19:40:46 evaleev ^ dmatuhf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmatuhf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:56 sbrown ^ dmatuhf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ dmatuhf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ dmatuhf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ :11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ findit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:57 localpsi ^ findit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ findit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ findit_uhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ findit_uhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ findit_uhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ findit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ findit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ findit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ findit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ findit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ findit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ findit_uhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ findit_uhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ findit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ findit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ findit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ findit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ findit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 145 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c uhf_iter.cc -o uhf_iter.o 140 warnings generated. 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 ^g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 ./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: warningsortev.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) ^ ( ) : '/*' 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: warningIn 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: : '/*' 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] /* -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] /* 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]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] 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] /* ^ ./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: 238 warnings generated. /* ^ ./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] /* ^ /* ^ uhf_iter.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.2 2004/04/09 00:17:37 evaleev ^ uhf_iter.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Corrected dimensions of the matrix. ^ uhf_iter.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.1 2004/04/07 03:23:32 crawdad ^ uhf_iter.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Working to fix UHF-based DIIS. ^ uhf_iter.cc:24:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/12/06 15:50:32 crawdad ^ uhf_iter.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ uhf_iter.cc:28:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ uhf_iter.cc:29:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/12/05 19:40:04 sbrown ^ uhf_iter.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ uhf_iter.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:22 evaleev ^ uhf_iter.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ uhf_iter.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ uhf_iter.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ uhf_iter.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:34 evaleev ^ uhf_iter.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ uhf_iter.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/17 19:40:47 evaleev ^ uhf_iter.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ uhf_iter.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/11/04 19:24:31 localpsi ^ uhf_iter.cc:47:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ uhf_iter.cc:48:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ uhf_iter.cc:49:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ uhf_iter.cc:50:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ uhf_iter.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^ uhf_iter.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ uhf_iter.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:55:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ uhf_iter.cc:56:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ uhf_iter.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:58:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ uhf_iter.cc:59:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ uhf_iter.cc:60:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ uhf_iter.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ uhf_iter.cc:62:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ uhf_iter.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:64:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ uhf_iter.cc:65:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ uhf_iter.cc:66:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ uhf_iter.cc:67:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ uhf_iter.cc:68:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ uhf_iter.cc:69:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ uhf_iter.cc:70:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:71:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ uhf_iter.cc:72:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ uhf_iter.cc:73:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ uhf_iter.cc:74:1: warning: '/*' within block comment [-Wcomment] /* ^ '/*' 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] /* ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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 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] /* ^ 168 warnings generated. 140 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib -c 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 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] In file included from schmit_uhf.cc:46: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1/* 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] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from diis2_uhf.cc:22: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 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: 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 ^ 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: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: /* 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] /* 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] /* ^ 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. 139 warnings generated. 165 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 comparisonschmit_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) { ^ == if (nn=s->num_so) { ^ == uhf_iter.cc:174:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=scf_info[m].num_so) ~~^~~~~~~~~~~~~~~~~~~ uhf_iter.cc:174:10: note: place parentheses around the assignment to silence this warning if (nn=scf_info[m].num_so) ^ ( ) uhf_iter.cc:174:10: note: use '==' to turn this assignment into an equality comparison if (nn=scf_info[m].num_so) ^ == uhf_iter.cc:192:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ uhf_iter.cc:192:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) uhf_iter.cc:192:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == uhf_iter.cc:261:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ uhf_iter.cc:261:10: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) uhf_iter.cc:261:10: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == diis2_uhf.cc:65:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[j].num_so) { ~~^~~~~~~~~~~~~~~~~~~ diis2_uhf.cc:65:9: note: place parentheses around the assignment to silence this warning if(nn=scf_info[j].num_so) { ^ ( ) diis2_uhf.cc:65:9: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[j].num_so) { ^ == diis2_uhf.cc:106:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:106:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:106:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == diis2_uhf.cc:173:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:173:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:173:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == diis2_uhf.cc:264:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:264:9: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:264:9: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == 197 warnings generated. formg_direct.cc:51:21: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:51:21: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:51:21: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:63:21: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:63:21: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:63:21: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:112:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:112:13: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:112:13: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:124:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:124:13: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:124:13: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:137:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:137:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:137:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:149:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:149:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:149:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:163:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:163:13: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:163:13: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:176:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:176:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:176:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formg_direct.cc:190:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formg_direct.cc:190:8: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formg_direct.cc:190:8: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == 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/4.8 -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../../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/4.8/../../.. -lgfortran -lm -lgcc_s -lquadmath -lblas -L/usr/lib/gcc/x86_64-linux-gnu/4.8 -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../../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/4.8/../../.. -lgfortran -lm -lgcc_s -lquadmath make[5]: Leaving directory `/«PKGBUILDDIR»/src/bin/cscf' ... Making in 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 make[5]: Entering directory `/«PKGBUILDDIR»/src/bin/transqt' g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib cleanup.cc | sed 's/^cleanup.o/cleanup.o cleanup.d/g' > cleanup.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib backsort.cc | sed 's/^backsort.o/backsort.o backsort.d/g' > backsort.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib frozen_core.cc | sed 's/^frozen_core.o/frozen_core.o frozen_core.d/g' > frozen_core.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib yoshimine.cc | sed 's/^yoshimine.o/yoshimine.o yoshimine.d/g' > yoshimine.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_backtr_uhf.cc | sed 's/^transform_two_backtr_uhf.o/transform_two_backtr_uhf.o transform_two_backtr_uhf.d/g' > transform_two_backtr_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_uhf.cc | sed 's/^transform_two_uhf.o/transform_two_uhf.o transform_two_uhf.d/g' > transform_two_uhf.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_mp2r12a_t.cc | sed 's/^transform_two_mp2r12a_t.o/transform_two_mp2r12a_t.o transform_two_mp2r12a_t.d/g' > transform_two_mp2r12a_t.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_mp2r12a_gr.cc | sed 's/^transform_two_mp2r12a_gr.o/transform_two_mp2r12a_gr.o transform_two_mp2r12a_gr.d/g' > transform_two_mp2r12a_gr.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two_mp2.cc | sed 's/^transform_two_mp2.o/transform_two_mp2.o transform_two_mp2.d/g' > transform_two_mp2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_two.cc | sed 's/^transform_two.o/transform_two.o transform_two.d/g' > transform_two.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transform_one.cc | sed 's/^transform_one.o/transform_one.o transform_one.d/g' > transform_one.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib semicanonical.cc | sed 's/^semicanonical.o/semicanonical.o semicanonical.d/g' > semicanonical.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib transqt.cc | sed 's/^transqt.o/transqt.o transqt.d/g' > transqt.d gcc -M -c -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DUSE_BLAS -I. -I../../../include -I/«PKGBUILDDIR»/include -I/«PKGBUILDDIR»/src/lib -I../../../src/lib gprgid.c | sed 's/^gprgid.o/gprgid.o gprgid.d/g' > gprgid.d make[5]: Leaving directory `/«PKGBUILDDIR»/src/bin/transqt' make[5]: Entering directory `/«PKGBUILDDIR»/src/bin/transqt' 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/4.8 -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../../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/4.8/../../.. -lgfortran -lm -lgcc_s -lquadmath -lblas -L/usr/lib/gcc/x86_64-linux-gnu/4.8 -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/4.8/../../../../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/4.8/../../.. -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 make[5]: Leaving directory `/«PKGBUILDDIR»/src/bin/transqt2' make[5]: Entering directory `/«PKGBUILDDIR»/src/bin/transqt2' g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -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.... 4 warnings generated. make[5]: Leaving directory `/«PKGBUILDDIR»/src/bin/transqt2' make[4]: *** [default] Error 1 make[3]: *** [all] Error 1 make[2]: *** [all] Error 1 dh_auto_build: make -j10 returned exit code 2 make[1]: *** [override_dh_auto_build] Error 2 make: *** [build-arch] Error 2 dpkg-buildpackage: error: debian/rules build-arch gave error exit status 2 make[4]: Leaving directory `/«PKGBUILDDIR»/src/bin' make[3]: Leaving directory `/«PKGBUILDDIR»/src' make[2]: Leaving directory `/«PKGBUILDDIR»' make[1]: Leaving directory `/«PKGBUILDDIR»' ──────────────────────────────────────────────────────────────────────────────── Build finished at 20140106-0150 Finished ──────── E: Build failure (dpkg-buildpackage died) ┌──────────────────────────────────────────────────────────────────────────────┐ │ Cleanup │ └──────────────────────────────────────────────────────────────────────────────┘ Purging /«BUILDDIR» Not cleaning session: cloned chroot in use ┌──────────────────────────────────────────────────────────────────────────────┐ │ Summary │ └──────────────────────────────────────────────────────────────────────────────┘ Build Architecture: amd64 Build-Space: 67304 Build-Time: 224 Distribution: unstable Fail-Stage: build Host Architecture: amd64 Install-Time: 52 Job: psicode_3.4.0-5 Machine Architecture: amd64 Package: psicode Package-Time: 328 Source-Version: 3.4.0-5 Space: 67304 Status: attempted Version: 3.4.0-5clang1 ──────────────────────────────────────────────────────────────────────────────── Finished at 20140106-0150 Build needed 00:05:28, 67304k disc space DC-Status: Failed 329.614231516s DC-Time-Estimation: 329.614231516 versus expected 655 (r/m: 0.9871714791786993 ; m: 329.614231516)