DC-Build-Header: psicode 3.4.0-6 / 2017-07-06 19:55:14 +0000 DC-Task: type:rebuild-binarch-only source:psicode version:3.4.0-6 chroot:unstable esttime:395 logfile:/tmp/psicode_3.4.0-6_unstable_clang3.9.log modes:clang:binarch-only DC-Sbuild-call: su user42 -c 'sbuild -n --arch-any --apt-update -d unstable -v --chroot-setup-commands=/tmp/clang psicode_3.4.0-6' sbuild (Debian sbuild) 0.73.0 (23 Dec 2016) on ip-172-31-37-29.eu-central-1.compute.internal +==============================================================================+ | psicode 3.4.0-6 (amd64) Thu, 06 Jul 2017 19:55:15 +0000 | +==============================================================================+ Package: psicode Version: 3.4.0-6 Source Version: 3.4.0-6 Distribution: unstable Machine Architecture: amd64 Host Architecture: amd64 Build Architecture: amd64 Build Type: any I: NOTICE: Log filtering will replace 'var/run/schroot/mount/unstable-amd64-sbuild-2b7982c6-fb15-4a1a-8836-a525fe97ea4c' with '<>' +------------------------------------------------------------------------------+ | Chroot Setup Commands | +------------------------------------------------------------------------------+ /tmp/clang ---------- + echo 'Entering customization script...' Entering customization script... + CLANG_VERSION=3.9 + echo 'Install of clang-3.9' Install of clang-3.9 + apt-get update Hit:1 http://127.0.0.1:9999/debian unstable InRelease Get:2 http://127.0.0.1:9999/debian unstable/main Translation-en [5730 kB] Fetched 5730 kB in 1s (3937 kB/s) Reading package lists... + apt-get install --yes --no-install-recommends --force-yes clang-3.9 Reading package lists... Building dependency tree... Reading state information... The following additional packages will be installed: libbsd0 libclang-common-3.9-dev libclang1-3.9 libedit2 libjsoncpp1 libllvm3.9 libncurses5 libobjc-6-dev libobjc4 Suggested packages: gnustep gnustep-devel clang-3.9-doc Recommended packages: llvm-3.9-dev python libgpm2 The following NEW packages will be installed: clang-3.9 libbsd0 libclang-common-3.9-dev libclang1-3.9 libedit2 libjsoncpp1 libllvm3.9 libncurses5 libobjc-6-dev libobjc4 0 upgraded, 10 newly installed, 0 to remove and 0 not upgraded. Need to get 57.7 MB of archives. After this operation, 251 MB of additional disk space will be used. Get:1 http://127.0.0.1:9999/debian unstable/main amd64 libbsd0 amd64 0.8.5-1 [89.6 kB] Get:2 http://127.0.0.1:9999/debian unstable/main amd64 libncurses5 amd64 6.0+20161126-1 [93.4 kB] Get:3 http://127.0.0.1:9999/debian unstable/main amd64 libedit2 amd64 3.1-20170329-1 [85.2 kB] Get:4 http://127.0.0.1:9999/debian unstable/main amd64 libllvm3.9 amd64 1:3.9.1-10 [11.3 MB] Get:5 http://127.0.0.1:9999/debian unstable/main amd64 libclang1-3.9 amd64 1:3.9.1-10 [5875 kB] Get:6 http://127.0.0.1:9999/debian unstable/main amd64 libjsoncpp1 amd64 1.7.4-3 [75.6 kB] Get:7 http://127.0.0.1:9999/debian unstable/main amd64 libobjc4 amd64 7.1.0-9 [51.0 kB] Get:8 http://127.0.0.1:9999/debian unstable/main amd64 libobjc-6-dev amd64 6.4.0-1 [197 kB] Get:9 http://127.0.0.1:9999/debian unstable/main amd64 libclang-common-3.9-dev amd64 1:3.9.1-10 [2573 kB] Get:10 http://127.0.0.1:9999/debian unstable/main amd64 clang-3.9 amd64 1:3.9.1-10 [37.4 MB] debconf: delaying package configuration, since apt-utils is not installed Fetched 57.7 MB in 0s (96.4 MB/s) Selecting previously unselected package libbsd0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 9711 files and directories currently installed.) Preparing to unpack .../0-libbsd0_0.8.5-1_amd64.deb ... Unpacking libbsd0:amd64 (0.8.5-1) ... Selecting previously unselected package libncurses5:amd64. Preparing to unpack .../1-libncurses5_6.0+20161126-1_amd64.deb ... Unpacking libncurses5:amd64 (6.0+20161126-1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../2-libedit2_3.1-20170329-1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20170329-1) ... Selecting previously unselected package libllvm3.9:amd64. Preparing to unpack .../3-libllvm3.9_1%3a3.9.1-10_amd64.deb ... Unpacking libllvm3.9:amd64 (1:3.9.1-10) ... Selecting previously unselected package libclang1-3.9:amd64. Preparing to unpack .../4-libclang1-3.9_1%3a3.9.1-10_amd64.deb ... Unpacking libclang1-3.9:amd64 (1:3.9.1-10) ... Selecting previously unselected package libjsoncpp1:amd64. Preparing to unpack .../5-libjsoncpp1_1.7.4-3_amd64.deb ... Unpacking libjsoncpp1:amd64 (1.7.4-3) ... Selecting previously unselected package libobjc4:amd64. Preparing to unpack .../6-libobjc4_7.1.0-9_amd64.deb ... Unpacking libobjc4:amd64 (7.1.0-9) ... Selecting previously unselected package libobjc-6-dev:amd64. Preparing to unpack .../7-libobjc-6-dev_6.4.0-1_amd64.deb ... Unpacking libobjc-6-dev:amd64 (6.4.0-1) ... Selecting previously unselected package libclang-common-3.9-dev. Preparing to unpack .../8-libclang-common-3.9-dev_1%3a3.9.1-10_amd64.deb ... Unpacking libclang-common-3.9-dev (1:3.9.1-10) ... Selecting previously unselected package clang-3.9. Preparing to unpack .../9-clang-3.9_1%3a3.9.1-10_amd64.deb ... Unpacking clang-3.9 (1:3.9.1-10) ... Setting up libncurses5:amd64 (6.0+20161126-1) ... Setting up libobjc4:amd64 (7.1.0-9) ... Setting up libbsd0:amd64 (0.8.5-1) ... Processing triggers for libc-bin (2.24-12) ... Setting up libobjc-6-dev:amd64 (6.4.0-1) ... Setting up libjsoncpp1:amd64 (1.7.4-3) ... Setting up libedit2:amd64 (3.1-20170329-1) ... Setting up libllvm3.9:amd64 (1:3.9.1-10) ... Setting up libclang-common-3.9-dev (1:3.9.1-10) ... Setting up libclang1-3.9:amd64 (1:3.9.1-10) ... Setting up clang-3.9 (1:3.9.1-10) ... Processing triggers for libc-bin (2.24-12) ... W: --force-yes is deprecated, use one of the options starting with --allow instead. + echo 'Replace gcc, g++ & cpp by clang' Replace gcc, g++ & cpp by clang + VERSIONS='4.6 4.7 4.8 4.9 5 6 7' + cd /usr/bin + for VERSION in $VERSIONS + rm -f g++-4.6 gcc-4.6 cpp-4.6 gcc + ln -s clang++-3.9 g++-4.6 + ln -s clang-3.9 gcc-4.6 + ln -s clang-3.9 cpp-4.6 + ln -s clang-3.9 gcc + echo 'gcc-4.6 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: gcc-4.6 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + echo 'g++-4.6 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: g++-4.6 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + for VERSION in $VERSIONS + rm -f g++-4.7 gcc-4.7 cpp-4.7 gcc + ln -s clang++-3.9 g++-4.7 + ln -s clang-3.9 gcc-4.7 + ln -s clang-3.9 cpp-4.7 + ln -s clang-3.9 gcc + echo 'gcc-4.7 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: gcc-4.7 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + echo 'g++-4.7 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: g++-4.7 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + for VERSION in $VERSIONS + rm -f g++-4.8 gcc-4.8 cpp-4.8 gcc + ln -s clang++-3.9 g++-4.8 + ln -s clang-3.9 gcc-4.8 + ln -s clang-3.9 cpp-4.8 + ln -s clang-3.9 gcc + echo 'gcc-4.8 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: gcc-4.8 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + echo 'g++-4.8 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: g++-4.8 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + for VERSION in $VERSIONS + rm -f g++-4.9 gcc-4.9 cpp-4.9 gcc + ln -s clang++-3.9 g++-4.9 + ln -s clang-3.9 gcc-4.9 + ln -s clang-3.9 cpp-4.9 + ln -s clang-3.9 gcc + echo 'gcc-4.9 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: gcc-4.9 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + echo 'g++-4.9 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: g++-4.9 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + for VERSION in $VERSIONS + rm -f g++-5 gcc-5 cpp-5 gcc + ln -s clang++-3.9 g++-5 + ln -s clang-3.9 gcc-5 + ln -s clang-3.9 cpp-5 + ln -s clang-3.9 gcc + echo 'gcc-5 hold' + dpkg --set-selections + echo 'g++-5 hold' + dpkg --set-selections + for VERSION in $VERSIONS + rm -f g++-6 gcc-6 cpp-6 gcc + ln -s clang++-3.9 g++-6 + ln -s clang-3.9 gcc-6 + ln -s clang-3.9 cpp-6 + ln -s clang-3.9 gcc + echo 'gcc-6 hold' + dpkg --set-selections + echo 'g++-6 hold' + dpkg --set-selections + for VERSION in $VERSIONS + rm -f g++-7 gcc-7 cpp-7 gcc + ln -s clang++-3.9 g++-7 + ln -s clang-3.9 gcc-7 + ln -s clang-3.9 cpp-7 + ln -s clang-3.9 gcc + echo 'gcc-7 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: gcc-7 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + echo 'g++-7 hold' + dpkg --set-selections dpkg: warning: package not in status nor available database at line 1: g++-7 dpkg: warning: found unknown packages; this might mean the available database is outdated, and needs to be updated through a frontend method; please see the FAQ + cd - /build/psicode-tp5pij + echo 'Check if gcc, g++ & cpp are actually clang' Check if gcc, g++ & cpp are actually clang + gcc --version + grep clang + cpp --version + grep clang + g++ --version + grep clang I: Finished running '/tmp/clang'. Finished processing commands. -------------------------------------------------------------------------------- +------------------------------------------------------------------------------+ | Update chroot | +------------------------------------------------------------------------------+ Hit:1 http://127.0.0.1:9999/debian unstable InRelease Reading package lists... Reading package lists... Building dependency tree... Reading state information... Calculating upgrade... 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. +------------------------------------------------------------------------------+ | Fetch source files | +------------------------------------------------------------------------------+ Check APT --------- Checking available source versions... Download source files with APT ------------------------------ Reading package lists... 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://127.0.0.1:9999/debian unstable/main psicode 3.4.0-6 (dsc) [2067 B] Get:2 http://127.0.0.1:9999/debian unstable/main psicode 3.4.0-6 (tar) [7413 kB] Get:3 http://127.0.0.1:9999/debian unstable/main psicode 3.4.0-6 (diff) [11.4 kB] Fetched 7427 kB in 0s (42.7 MB/s) Download complete and in download only mode I: NOTICE: Log filtering will replace 'build/psicode-tp5pij/psicode-3.4.0' with '<>' I: NOTICE: Log filtering will replace 'build/psicode-tp5pij' with '<>' +------------------------------------------------------------------------------+ | Install build-essential | +------------------------------------------------------------------------------+ Setup apt archive ----------------- Merged Build-Depends: build-essential, fakeroot Filtered Build-Depends: build-essential, fakeroot dpkg-deb: building package 'sbuild-build-depends-core-dummy' in '/<>/resolver-rfqmfj/apt_archive/sbuild-build-depends-core-dummy.deb'. dpkg-scanpackages: warning: Packages in archive but missing from override file: dpkg-scanpackages: warning: sbuild-build-depends-core-dummy dpkg-scanpackages: info: Wrote 1 entries to output Packages file. Ign:1 copy:/<>/resolver-rfqmfj/apt_archive ./ InRelease Get:2 copy:/<>/resolver-rfqmfj/apt_archive ./ Release [957 B] Ign:3 copy:/<>/resolver-rfqmfj/apt_archive ./ Release.gpg Get:4 copy:/<>/resolver-rfqmfj/apt_archive ./ Sources [349 B] Get:5 copy:/<>/resolver-rfqmfj/apt_archive ./ Packages [431 B] Fetched 1737 B in 0s (0 B/s) Reading package lists... Reading package lists... Install core build dependencies (apt-based resolver) ---------------------------------------------------- Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following NEW packages will be installed: sbuild-build-depends-core-dummy 0 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. Need to get 776 B of archives. After this operation, 0 B of additional disk space will be used. Get:1 copy:/<>/resolver-rfqmfj/apt_archive ./ sbuild-build-depends-core-dummy 0.invalid.0 [776 B] debconf: delaying package configuration, since apt-utils is not installed Fetched 776 B in 0s (0 B/s) Selecting previously unselected package sbuild-build-depends-core-dummy. (Reading database ... 10178 files and directories currently installed.) Preparing to unpack .../sbuild-build-depends-core-dummy_0.invalid.0_amd64.deb ... Unpacking sbuild-build-depends-core-dummy (0.invalid.0) ... Setting up sbuild-build-depends-core-dummy (0.invalid.0) ... +------------------------------------------------------------------------------+ | Check architectures | +------------------------------------------------------------------------------+ Arch check ok (amd64 included in any) +------------------------------------------------------------------------------+ | Install package build dependencies | +------------------------------------------------------------------------------+ Setup apt archive ----------------- Merged Build-Depends: autotools-dev (>> 20100122.1~), byacc, debhelper (>> 8), dh-autoreconf, flex, gfortran, libblas-dev, libint-dev, liblapack-dev, texlive-latex-recommended Filtered Build-Depends: 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 '/<>/resolver-rfqmfj/apt_archive/sbuild-build-depends-psicode-dummy.deb'. dpkg-scanpackages: warning: Packages in archive but missing from override file: dpkg-scanpackages: warning: sbuild-build-depends-core-dummy sbuild-build-depends-psicode-dummy dpkg-scanpackages: info: Wrote 2 entries to output Packages file. Ign:1 copy:/<>/resolver-rfqmfj/apt_archive ./ InRelease Get:2 copy:/<>/resolver-rfqmfj/apt_archive ./ Release [963 B] Ign:3 copy:/<>/resolver-rfqmfj/apt_archive ./ Release.gpg Get:4 copy:/<>/resolver-rfqmfj/apt_archive ./ Sources [567 B] Get:5 copy:/<>/resolver-rfqmfj/apt_archive ./ Packages [646 B] Fetched 2176 B in 0s (0 B/s) Reading package lists... Reading package lists... Install psicode build dependencies (apt-based resolver) ------------------------------------------------------- Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following additional packages will be installed: autoconf automake autopoint autotools-dev bsdmainutils byacc debhelper dh-autoreconf dh-strip-nondeterminism file flex fontconfig-config fonts-dejavu-core fonts-lmodern gettext gettext-base gfortran gfortran-6 groff-base intltool-debian libarchive-zip-perl libavahi-client3 libavahi-common-data libavahi-common3 libblas-common libblas-dev libblas3 libcairo2 libcroco3 libcups2 libcupsimage2 libdbus-1-3 libexpat1 libfile-stripnondeterminism-perl libfontconfig1 libfreetype6 libgfortran-6-dev libgfortran3 libglib2.0-0 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libharfbuzz-icu0 libharfbuzz0b libice6 libicu57 libidn11 libijs-0.35 libint-dev libint1 libjbig0 libjbig2dec0 libjpeg62-turbo libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-3 libkrb5support0 liblapack-dev liblapack3 liblcms2-2 libmagic-mgc libmagic1 libnspr4 libnss3 libopenjp2-7 libpaper-utils libpaper1 libpipeline1 libpixman-1-0 libpng16-16 libpoppler64 libpotrace0 libptexenc1 libsigsegv2 libsm6 libsqlite3-0 libsynctex1 libtexlua52 libtexluajit2 libtiff5 libtimedate-perl libtool libx11-6 libx11-data libxau6 libxaw7 libxcb-render0 libxcb-shm0 libxcb1 libxdmcp6 libxext6 libxi6 libxml2 libxmu6 libxpm4 libxrender1 libxt6 libzzip-0-13 lsb-base m4 man-db po-debconf poppler-data t1utils tex-common texlive-base texlive-binaries texlive-latex-base texlive-latex-recommended ucf x11-common xdg-utils Suggested packages: autoconf-archive gnu-standards autoconf-doc wamerican | wordlist whois vacation dh-make bison gettext-doc libasprintf-dev libgettextpo-dev gfortran-multilib gfortran-doc gfortran-6-multilib gfortran-6-doc libgfortran3-dbg libcoarrays-dev groff liblapack-doc cups-common krb5-doc krb5-user liblcms2-utils libtool-doc gcj-jdk m4-doc less www-browser libmail-box-perl poppler-utils ghostscript fonts-japanese-mincho | fonts-ipafont-mincho fonts-japanese-gothic | fonts-ipafont-gothic fonts-arphic-ukai fonts-arphic-uming fonts-nanum gv | postscript-viewer perl-tk xpdf-reader | pdf-viewer texlive-pstricks gvfs-bin Recommended packages: libfl-dev curl | wget | lynx-cur libcupsfilters1 dbus libarchive-cpio-perl libglib2.0-data shared-mime-info xdg-user-dirs fonts-droid-fallback krb5-locales libltdl-dev xml-core libmail-sendmail-perl lmodern python ruby wish texlive-latex-base-doc prosper texlive-latex-recommended-doc libfile-mimeinfo-perl libnet-dbus-perl libx11-protocol-perl x11-utils x11-xserver-utils The following NEW packages will be installed: autoconf automake autopoint autotools-dev bsdmainutils byacc debhelper dh-autoreconf dh-strip-nondeterminism file flex fontconfig-config fonts-dejavu-core fonts-lmodern gettext gettext-base gfortran gfortran-6 groff-base intltool-debian libarchive-zip-perl libavahi-client3 libavahi-common-data libavahi-common3 libblas-common libblas-dev libblas3 libcairo2 libcroco3 libcups2 libcupsimage2 libdbus-1-3 libexpat1 libfile-stripnondeterminism-perl libfontconfig1 libfreetype6 libgfortran-6-dev libgfortran3 libglib2.0-0 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libharfbuzz-icu0 libharfbuzz0b libice6 libicu57 libidn11 libijs-0.35 libint-dev libint1 libjbig0 libjbig2dec0 libjpeg62-turbo libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-3 libkrb5support0 liblapack-dev liblapack3 liblcms2-2 libmagic-mgc libmagic1 libnspr4 libnss3 libopenjp2-7 libpaper-utils libpaper1 libpipeline1 libpixman-1-0 libpng16-16 libpoppler64 libpotrace0 libptexenc1 libsigsegv2 libsm6 libsqlite3-0 libsynctex1 libtexlua52 libtexluajit2 libtiff5 libtimedate-perl libtool libx11-6 libx11-data libxau6 libxaw7 libxcb-render0 libxcb-shm0 libxcb1 libxdmcp6 libxext6 libxi6 libxml2 libxmu6 libxpm4 libxrender1 libxt6 libzzip-0-13 lsb-base m4 man-db po-debconf poppler-data sbuild-build-depends-psicode-dummy t1utils tex-common texlive-base texlive-binaries texlive-latex-base texlive-latex-recommended ucf x11-common xdg-utils 0 upgraded, 115 newly installed, 0 to remove and 0 not upgraded. Need to get 108 MB of archives. After this operation, 364 MB of additional disk space will be used. Get:1 copy:/<>/resolver-rfqmfj/apt_archive ./ sbuild-build-depends-psicode-dummy 0.invalid.0 [862 B] Get:2 http://127.0.0.1:9999/debian unstable/main amd64 groff-base amd64 1.22.3-9 [1160 kB] Get:3 http://127.0.0.1:9999/debian unstable/main amd64 bsdmainutils amd64 9.0.12+nmu1 [186 kB] Get:4 http://127.0.0.1:9999/debian unstable/main amd64 libpipeline1 amd64 1.4.1-2 [27.6 kB] Get:5 http://127.0.0.1:9999/debian unstable/main amd64 man-db amd64 2.7.6.1-2 [1044 kB] Get:6 http://127.0.0.1:9999/debian unstable/main amd64 libsigsegv2 amd64 2.11-1 [29.9 kB] Get:7 http://127.0.0.1:9999/debian unstable/main amd64 m4 amd64 1.4.18-1 [202 kB] Get:8 http://127.0.0.1:9999/debian unstable/main amd64 flex amd64 2.6.1-1.3 [440 kB] Get:9 http://127.0.0.1:9999/debian unstable/main amd64 libxau6 amd64 1:1.0.8-1 [20.7 kB] Get:10 http://127.0.0.1:9999/debian unstable/main amd64 poppler-data all 0.4.7-8 [1451 kB] Get:11 http://127.0.0.1:9999/debian unstable/main amd64 ucf all 3.0036 [70.2 kB] Get:12 http://127.0.0.1:9999/debian unstable/main amd64 tex-common all 6.07 [566 kB] Get:13 http://127.0.0.1:9999/debian unstable/main amd64 lsb-base all 9.20161125 [27.9 kB] Get:14 http://127.0.0.1:9999/debian unstable/main amd64 libmagic-mgc amd64 1:5.30-1 [222 kB] Get:15 http://127.0.0.1:9999/debian unstable/main amd64 libmagic1 amd64 1:5.30-1 [111 kB] Get:16 http://127.0.0.1:9999/debian unstable/main amd64 file amd64 1:5.30-1 [63.9 kB] Get:17 http://127.0.0.1:9999/debian unstable/main amd64 gettext-base amd64 0.19.8.1-2+b1 [122 kB] Get:18 http://127.0.0.1:9999/debian unstable/main amd64 libkeyutils1 amd64 1.5.9-9 [12.4 kB] Get:19 http://127.0.0.1:9999/debian unstable/main amd64 libkrb5support0 amd64 1.15-1 [61.7 kB] Get:20 http://127.0.0.1:9999/debian unstable/main amd64 libk5crypto3 amd64 1.15-1 [119 kB] Get:21 http://127.0.0.1:9999/debian unstable/main amd64 libkrb5-3 amd64 1.15-1 [311 kB] Get:22 http://127.0.0.1:9999/debian unstable/main amd64 libgssapi-krb5-2 amd64 1.15-1 [154 kB] Get:23 http://127.0.0.1:9999/debian unstable/main amd64 libidn11 amd64 1.33-1 [115 kB] Get:24 http://127.0.0.1:9999/debian unstable/main amd64 libsqlite3-0 amd64 3.16.2-5 [572 kB] Get:25 http://127.0.0.1:9999/debian unstable/main amd64 libicu57 amd64 57.1-6 [7701 kB] Get:26 http://127.0.0.1:9999/debian unstable/main amd64 libxml2 amd64 2.9.4+dfsg1-3 [715 kB] Get:27 http://127.0.0.1:9999/debian unstable/main amd64 autoconf all 2.69-10 [338 kB] Get:28 http://127.0.0.1:9999/debian unstable/main amd64 autotools-dev all 20161112.1 [73.4 kB] Get:29 http://127.0.0.1:9999/debian unstable/main amd64 automake all 1:1.15.1-2 [736 kB] Get:30 http://127.0.0.1:9999/debian unstable/main amd64 autopoint all 0.19.8.1-2 [433 kB] Get:31 http://127.0.0.1:9999/debian unstable/main amd64 byacc amd64 20140715-1+b1 [82.2 kB] Get:32 http://127.0.0.1:9999/debian unstable/main amd64 libtool all 2.4.6-2 [545 kB] Get:33 http://127.0.0.1:9999/debian unstable/main amd64 dh-autoreconf all 14 [15.9 kB] Get:34 http://127.0.0.1:9999/debian unstable/main amd64 libarchive-zip-perl all 1.59-1 [95.5 kB] Get:35 http://127.0.0.1:9999/debian unstable/main amd64 libfile-stripnondeterminism-perl all 0.035-2 [17.0 kB] Get:36 http://127.0.0.1:9999/debian unstable/main amd64 libtimedate-perl all 2.3000-2 [42.2 kB] Get:37 http://127.0.0.1:9999/debian unstable/main amd64 dh-strip-nondeterminism all 0.035-2 [10.7 kB] Get:38 http://127.0.0.1:9999/debian unstable/main amd64 libglib2.0-0 amd64 2.52.3-1 [2742 kB] Get:39 http://127.0.0.1:9999/debian unstable/main amd64 libcroco3 amd64 0.6.12-1 [144 kB] Get:40 http://127.0.0.1:9999/debian unstable/main amd64 gettext amd64 0.19.8.1-2+b1 [1301 kB] Get:41 http://127.0.0.1:9999/debian unstable/main amd64 intltool-debian all 0.35.0+20060710.4 [26.3 kB] Get:42 http://127.0.0.1:9999/debian unstable/main amd64 po-debconf all 1.0.20 [247 kB] Get:43 http://127.0.0.1:9999/debian unstable/main amd64 debhelper all 10.6.2 [968 kB] Get:44 http://127.0.0.1:9999/debian unstable/main amd64 fonts-dejavu-core all 2.37-1 [1068 kB] Get:45 http://127.0.0.1:9999/debian unstable/main amd64 fontconfig-config all 2.12.3-0.1 [303 kB] Get:46 http://127.0.0.1:9999/debian unstable/main amd64 fonts-lmodern all 2.004.5-3 [4540 kB] Get:47 http://127.0.0.1:9999/debian unstable/main amd64 libgfortran3 amd64 6.4.0-1 [265 kB] Get:48 http://127.0.0.1:9999/debian unstable/main amd64 libgfortran-6-dev amd64 6.4.0-1 [299 kB] Get:49 http://127.0.0.1:9999/debian unstable/main amd64 gfortran-6 amd64 6.4.0-1 [6911 kB] Get:50 http://127.0.0.1:9999/debian unstable/main amd64 gfortran amd64 4:6.3.0-4d1 [1362 B] Get:51 http://127.0.0.1:9999/debian unstable/main amd64 libavahi-common-data amd64 0.6.32-2 [118 kB] Get:52 http://127.0.0.1:9999/debian unstable/main amd64 libavahi-common3 amd64 0.6.32-2 [52.0 kB] Get:53 http://127.0.0.1:9999/debian unstable/main amd64 libdbus-1-3 amd64 1.10.20-1 [193 kB] Get:54 http://127.0.0.1:9999/debian unstable/main amd64 libavahi-client3 amd64 0.6.32-2 [55.3 kB] Get:55 http://127.0.0.1:9999/debian unstable/main amd64 libblas-common amd64 3.7.1-1 [14.6 kB] Get:56 http://127.0.0.1:9999/debian unstable/main amd64 libblas3 amd64 3.7.1-1 [156 kB] Get:57 http://127.0.0.1:9999/debian unstable/main amd64 libblas-dev amd64 3.7.1-1 [162 kB] Get:58 http://127.0.0.1:9999/debian unstable/main amd64 libexpat1 amd64 2.2.1-3 [85.6 kB] Get:59 http://127.0.0.1:9999/debian unstable/main amd64 libpng16-16 amd64 1.6.29-3 [281 kB] Get:60 http://127.0.0.1:9999/debian unstable/main amd64 libfreetype6 amd64 2.8-0.2 [449 kB] Get:61 http://127.0.0.1:9999/debian unstable/main amd64 libfontconfig1 amd64 2.12.3-0.1 [366 kB] Get:62 http://127.0.0.1:9999/debian unstable/main amd64 libpixman-1-0 amd64 0.34.0-1 [530 kB] Get:63 http://127.0.0.1:9999/debian unstable/main amd64 libxdmcp6 amd64 1:1.1.2-3 [26.3 kB] Get:64 http://127.0.0.1:9999/debian unstable/main amd64 libxcb1 amd64 1.12-1 [133 kB] Get:65 http://127.0.0.1:9999/debian unstable/main amd64 libx11-data all 2:1.6.4-3 [290 kB] Get:66 http://127.0.0.1:9999/debian unstable/main amd64 libx11-6 amd64 2:1.6.4-3 [747 kB] Get:67 http://127.0.0.1:9999/debian unstable/main amd64 libxcb-render0 amd64 1.12-1 [105 kB] Get:68 http://127.0.0.1:9999/debian unstable/main amd64 libxcb-shm0 amd64 1.12-1 [95.9 kB] Get:69 http://127.0.0.1:9999/debian unstable/main amd64 libxext6 amd64 2:1.3.3-1+b2 [52.5 kB] Get:70 http://127.0.0.1:9999/debian unstable/main amd64 libxrender1 amd64 1:0.9.10-1 [33.0 kB] Get:71 http://127.0.0.1:9999/debian unstable/main amd64 libcairo2 amd64 1.14.10-1 [774 kB] Get:72 http://127.0.0.1:9999/debian unstable/main amd64 libcups2 amd64 2.2.4-1 [313 kB] Get:73 http://127.0.0.1:9999/debian unstable/main amd64 libcupsimage2 amd64 2.2.4-1 [125 kB] Get:74 http://127.0.0.1:9999/debian unstable/main amd64 libgraphite2-3 amd64 1.3.10-2 [84.3 kB] Get:75 http://127.0.0.1:9999/debian unstable/main amd64 libijs-0.35 amd64 0.35-12 [18.4 kB] Get:76 http://127.0.0.1:9999/debian unstable/main amd64 libjbig2dec0 amd64 0.13-4.1 [60.1 kB] Get:77 http://127.0.0.1:9999/debian unstable/main amd64 libjpeg62-turbo amd64 1:1.5.1-2 [134 kB] Get:78 http://127.0.0.1:9999/debian unstable/main amd64 liblcms2-2 amd64 2.8-4 [143 kB] Get:79 http://127.0.0.1:9999/debian unstable/main amd64 libopenjp2-7 amd64 2.1.2-1.1 [121 kB] Get:80 http://127.0.0.1:9999/debian unstable/main amd64 libpaper1 amd64 1.1.24+nmu5 [21.6 kB] Get:81 http://127.0.0.1:9999/debian unstable/main amd64 libjbig0 amd64 2.1-3.1+b2 [31.0 kB] Get:82 http://127.0.0.1:9999/debian unstable/main amd64 libtiff5 amd64 4.0.8-3 [237 kB] Get:83 http://127.0.0.1:9999/debian unstable/main amd64 libgs9-common all 9.21~dfsg-1 [5164 kB] Get:84 http://127.0.0.1:9999/debian unstable/main amd64 libgs9 amd64 9.21~dfsg-1 [2142 kB] Get:85 http://127.0.0.1:9999/debian unstable/main amd64 libharfbuzz0b amd64 1.4.2-1 [671 kB] Get:86 http://127.0.0.1:9999/debian unstable/main amd64 libharfbuzz-icu0 amd64 1.4.2-1 [466 kB] Get:87 http://127.0.0.1:9999/debian unstable/main amd64 x11-common all 1:7.7+19 [251 kB] Get:88 http://127.0.0.1:9999/debian unstable/main amd64 libice6 amd64 2:1.0.9-2 [58.7 kB] Get:89 http://127.0.0.1:9999/debian unstable/main amd64 libint1 amd64 1.1.6-2+b1 [2705 kB] Get:90 http://127.0.0.1:9999/debian unstable/main amd64 libint-dev amd64 1.1.6-2+b1 [2863 kB] Get:91 http://127.0.0.1:9999/debian unstable/main amd64 libkpathsea6 amd64 2017.20170613.44572-2 [161 kB] Get:92 http://127.0.0.1:9999/debian unstable/main amd64 liblapack3 amd64 3.7.1-1 [2141 kB] Get:93 http://127.0.0.1:9999/debian unstable/main amd64 liblapack-dev amd64 3.7.1-1 [2173 kB] Get:94 http://127.0.0.1:9999/debian unstable/main amd64 libnspr4 amd64 2:4.15-1 [117 kB] Get:95 http://127.0.0.1:9999/debian unstable/main amd64 libnss3 amd64 2:3.31-1 [1160 kB] Get:96 http://127.0.0.1:9999/debian unstable/main amd64 libpaper-utils amd64 1.1.24+nmu5 [17.6 kB] Get:97 http://127.0.0.1:9999/debian unstable/main amd64 libpoppler64 amd64 0.48.0-2 [1285 kB] Get:98 http://127.0.0.1:9999/debian unstable/main amd64 libpotrace0 amd64 1.14-2 [25.7 kB] Get:99 http://127.0.0.1:9999/debian unstable/main amd64 libptexenc1 amd64 2017.20170613.44572-2 [58.1 kB] Get:100 http://127.0.0.1:9999/debian unstable/main amd64 libsm6 amd64 2:1.2.2-1+b3 [33.3 kB] Get:101 http://127.0.0.1:9999/debian unstable/main amd64 libsynctex1 amd64 2017.20170613.44572-2 [65.1 kB] Get:102 http://127.0.0.1:9999/debian unstable/main amd64 libtexlua52 amd64 2017.20170613.44572-2 [111 kB] Get:103 http://127.0.0.1:9999/debian unstable/main amd64 libtexluajit2 amd64 2017.20170613.44572-2 [250 kB] Get:104 http://127.0.0.1:9999/debian unstable/main amd64 libxt6 amd64 1:1.1.5-1 [188 kB] Get:105 http://127.0.0.1:9999/debian unstable/main amd64 libxmu6 amd64 2:1.1.2-2 [60.3 kB] Get:106 http://127.0.0.1:9999/debian unstable/main amd64 libxpm4 amd64 1:3.5.12-1 [49.1 kB] Get:107 http://127.0.0.1:9999/debian unstable/main amd64 libxaw7 amd64 2:1.0.13-1+b2 [201 kB] Get:108 http://127.0.0.1:9999/debian unstable/main amd64 libxi6 amd64 2:1.7.9-1 [82.6 kB] Get:109 http://127.0.0.1:9999/debian unstable/main amd64 libzzip-0-13 amd64 0.13.62-3.1 [55.4 kB] Get:110 http://127.0.0.1:9999/debian unstable/main amd64 t1utils amd64 1.39-2 [59.0 kB] Get:111 http://127.0.0.1:9999/debian unstable/main amd64 texlive-binaries amd64 2017.20170613.44572-2 [8082 kB] Get:112 http://127.0.0.1:9999/debian unstable/main amd64 xdg-utils all 1.1.1-1 [71.1 kB] Get:113 http://127.0.0.1:9999/debian unstable/main amd64 texlive-base all 2017.20170629-1 [18.7 MB] Get:114 http://127.0.0.1:9999/debian unstable/main amd64 texlive-latex-base all 2017.20170629-1 [975 kB] Get:115 http://127.0.0.1:9999/debian unstable/main amd64 texlive-latex-recommended all 2017.20170629-1 [14.8 MB] debconf: delaying package configuration, since apt-utils is not installed Fetched 108 MB in 1s (86.5 MB/s) Selecting previously unselected package groff-base. (Reading database ... 10178 files and directories currently installed.) Preparing to unpack .../000-groff-base_1.22.3-9_amd64.deb ... Unpacking groff-base (1.22.3-9) ... Selecting previously unselected package bsdmainutils. Preparing to unpack .../001-bsdmainutils_9.0.12+nmu1_amd64.deb ... Unpacking bsdmainutils (9.0.12+nmu1) ... Selecting previously unselected package libpipeline1:amd64. Preparing to unpack .../002-libpipeline1_1.4.1-2_amd64.deb ... Unpacking libpipeline1:amd64 (1.4.1-2) ... Selecting previously unselected package man-db. Preparing to unpack .../003-man-db_2.7.6.1-2_amd64.deb ... Unpacking man-db (2.7.6.1-2) ... Selecting previously unselected package libsigsegv2:amd64. Preparing to unpack .../004-libsigsegv2_2.11-1_amd64.deb ... Unpacking libsigsegv2:amd64 (2.11-1) ... Selecting previously unselected package m4. Preparing to unpack .../005-m4_1.4.18-1_amd64.deb ... Unpacking m4 (1.4.18-1) ... Selecting previously unselected package flex. 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Setting up poppler-data (0.4.7-8) ... Setting up libblas-common (3.7.1-1) ... Setting up libgfortran3:amd64 (6.4.0-1) ... Setting up groff-base (1.22.3-9) ... Setting up libglib2.0-0:amd64 (2.52.3-1) ... No schema files found: doing nothing. Setting up libgfortran-6-dev:amd64 (6.4.0-1) ... Setting up libtiff5:amd64 (4.0.8-3) ... Setting up gettext-base (0.19.8.1-2+b1) ... Setting up libpipeline1:amd64 (1.4.1-2) ... Setting up m4 (1.4.18-1) ... Setting up libicu57:amd64 (57.1-6) ... Setting up libnspr4:amd64 (2:4.15-1) ... Setting up ucf (3.0036) ... Setting up libxml2:amd64 (2.9.4+dfsg1-3) ... Setting up libfreetype6:amd64 (2.8-0.2) ... Setting up libmagic-mgc (1:5.30-1) ... Setting up libmagic1:amd64 (1:5.30-1) ... Setting up lsb-base (9.20161125) ... Setting up libgraphite2-3:amd64 (1.3.10-2) ... Setting up libcroco3:amd64 (0.6.12-1) ... Setting up libjbig2dec0:amd64 (0.13-4.1) ... Setting up libpixman-1-0:amd64 (0.34.0-1) ... Setting up libblas3 (3.7.1-1) ... update-alternatives: using /usr/lib/libblas/libblas.so.3 to provide /usr/lib/libblas.so.3 (libblas.so.3) in auto mode Setting up byacc (20140715-1+b1) ... update-alternatives: using /usr/bin/byacc to provide /usr/bin/yacc (yacc) in auto mode Processing triggers for libc-bin (2.24-12) ... Setting up autotools-dev (20161112.1) ... Setting up t1utils (1.39-2) ... Setting up libint-dev (1.1.6-2+b1) ... Setting up libijs-0.35:amd64 (0.35-12) ... Setting up libsqlite3-0:amd64 (3.16.2-5) ... Setting up libpotrace0 (1.14-2) ... Setting up libxdmcp6:amd64 (1:1.1.2-3) ... Setting up libkeyutils1:amd64 (1.5.9-9) ... Setting up bsdmainutils (9.0.12+nmu1) ... 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 libzzip-0-13:amd64 (0.13.62-3.1) ... Setting up x11-common (1:7.7+19) ... update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults invoke-rc.d: could not determine current runlevel All runlevel operations denied by policy invoke-rc.d: policy-rc.d denied execution of start. Setting up xdg-utils (1.1.1-1) ... Setting up libtexluajit2:amd64 (2017.20170613.44572-2) ... Setting up libx11-data (2:1.6.4-3) ... Setting up libxau6:amd64 (1:1.0.8-1) ... Setting up autopoint (0.19.8.1-2) ... Setting up libidn11:amd64 (1.33-1) ... Setting up libdbus-1-3:amd64 (1.10.20-1) ... Setting up fonts-lmodern (2.004.5-3) ... Setting up libavahi-common-data:amd64 (0.6.32-2) ... Setting up libfile-stripnondeterminism-perl (0.035-2) ... Setting up libpaper1:amd64 (1.1.24+nmu5) ... Creating config file /etc/papersize with new version Setting up gfortran-6 (6.4.0-1) ... Setting up libpaper-utils (1.1.24+nmu5) ... Setting up fontconfig-config (2.12.3-0.1) ... Setting up tex-common (6.07) ... update-language: texlive-base not installed and configured, doing nothing! Setting up gettext (0.19.8.1-2+b1) ... Setting up flex (2.6.1-1.3) ... Setting up liblapack3 (3.7.1-1) ... update-alternatives: using /usr/lib/lapack/liblapack.so.3 to provide /usr/lib/liblapack.so.3 (liblapack.so.3) in auto mode Setting up libnss3:amd64 (2:3.31-1) ... Setting up libharfbuzz0b:amd64 (1.4.2-1) ... Setting up autoconf (2.69-10) ... Setting up file (1:5.30-1) ... Setting up libkrb5support0:amd64 (1.15-1) ... Setting up intltool-debian (0.35.0+20060710.4) ... Setting up automake (1:1.15.1-2) ... update-alternatives: using /usr/bin/automake-1.15 to provide /usr/bin/automake (automake) in auto mode Setting up libice6:amd64 (2:1.0.9-2) ... Setting up man-db (2.7.6.1-2) ... Not building database; man-db/auto-update is not 'true'. Setting up libavahi-common3:amd64 (0.6.32-2) ... Setting up libxcb1:amd64 (1.12-1) ... Setting up libtool (2.4.6-2) ... Setting up gfortran (4:6.3.0-4d1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode Setting up libfontconfig1:amd64 (2.12.3-0.1) ... Setting up libsm6:amd64 (2:1.2.2-1+b3) ... Setting up libk5crypto3:amd64 (1.15-1) ... Setting up libxcb-render0:amd64 (1.12-1) ... Setting up libharfbuzz-icu0:amd64 (1.4.2-1) ... Setting up po-debconf (1.0.20) ... Setting up libblas-dev (3.7.1-1) ... update-alternatives: using /usr/lib/libblas/libblas.so to provide /usr/lib/libblas.so (libblas.so) in auto mode Setting up libpoppler64:amd64 (0.48.0-2) ... Setting up libx11-6:amd64 (2:1.6.4-3) ... Setting up libxcb-shm0:amd64 (1.12-1) ... Setting up libxpm4:amd64 (1:3.5.12-1) ... Setting up libxt6:amd64 (1:1.1.5-1) ... Setting up libxrender1:amd64 (1:0.9.10-1) ... Setting up libavahi-client3:amd64 (0.6.32-2) ... Setting up libkrb5-3:amd64 (1.15-1) ... Setting up liblapack-dev (3.7.1-1) ... update-alternatives: using /usr/lib/lapack/liblapack.so to provide /usr/lib/liblapack.so (liblapack.so) in auto mode Setting up libxext6:amd64 (2:1.3.3-1+b2) ... Setting up libxmu6:amd64 (2:1.1.2-2) ... Setting up libgssapi-krb5-2:amd64 (1.15-1) ... Setting up libcups2:amd64 (2.2.4-1) ... Setting up libxi6:amd64 (2:1.7.9-1) ... Setting up libxaw7:amd64 (2:1.0.13-1+b2) ... Setting up libcairo2:amd64 (1.14.10-1) ... Setting up libcupsimage2:amd64 (2.2.4-1) ... Setting up libgs9:amd64 (9.21~dfsg-1) ... Setting up texlive-binaries (2017.20170613.44572-2) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up texlive-base (2017.20170629-1) ... /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. Setting up texlive-latex-base (2017.20170629-1) ... Setting up texlive-latex-recommended (2017.20170629-1) ... Setting up debhelper (10.6.2) ... Setting up dh-autoreconf (14) ... Setting up dh-strip-nondeterminism (0.035-2) ... Setting up sbuild-build-depends-psicode-dummy (0.invalid.0) ... Processing triggers for libc-bin (2.24-12) ... Processing triggers for tex-common (6.07) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... done. +------------------------------------------------------------------------------+ | Build environment | +------------------------------------------------------------------------------+ Kernel: Linux 4.9.0-2-amd64 amd64 (x86_64) Toolchain package versions: binutils_2.28-6 dpkg-dev_1.18.24 g++-6_6.4.0-1 gcc-6_6.4.0-1 libc6-dev_2.24-12 libstdc++-6-dev_6.4.0-1 libstdc++6_7.1.0-9 linux-libc-dev_4.11.6-1 Package versions: adduser_3.115 apt_1.5~beta1 autoconf_2.69-10 automake_1:1.15.1-2 autopoint_0.19.8.1-2 autotools-dev_20161112.1 base-files_10 base-passwd_3.5.43 bash_4.4-5 binutils_2.28-6 bsdmainutils_9.0.12+nmu1 bsdutils_1:2.29.2-1 build-essential_12.3 byacc_20140715-1+b1 bzip2_1.0.6-8.1 clang-3.9_1:3.9.1-10 coreutils_8.26-3 cpp_4:6.3.0-4d1 cpp-6_6.4.0-1 dash_0.5.8-2.4 debconf_1.5.62 debfoster_2.7-2.1+b1 debhelper_10.6.2 debian-archive-keyring_2017.5 debianutils_4.8.1.1 dh-autoreconf_14 dh-strip-nondeterminism_0.035-2 diffutils_1:3.5-3 dpkg_1.18.24 dpkg-dev_1.18.24 e2fslibs_1.43.4-2 e2fsprogs_1.43.4-2 eatmydata_105-5 fakeroot_1.21-3.1 file_1:5.30-1 findutils_4.6.0+git+20170606-2 flex_2.6.1-1.3 fontconfig-config_2.12.3-0.1 fonts-dejavu-core_2.37-1 fonts-lmodern_2.004.5-3 g++_4:6.3.0-4d1 g++-6_6.4.0-1 gcc_4:6.3.0-4d1 gcc-6_6.4.0-1 gcc-6-base_6.4.0-1 gcc-7-base_7.1.0-9 gettext_0.19.8.1-2+b1 gettext-base_0.19.8.1-2+b1 gfortran_4:6.3.0-4d1 gfortran-6_6.4.0-1 gpgv_2.1.18-8 grep_2.27-2 groff-base_1.22.3-9 gzip_1.6-5+b1 hostname_3.18+b1 init-system-helpers_1.48 intltool-debian_0.35.0+20060710.4 libacl1_2.2.52-3+b1 libapt-pkg5.0_1.5~beta1 libarchive-zip-perl_1.59-1 libasan3_6.4.0-1 libatomic1_7.1.0-9 libattr1_1:2.4.47-2+b2 libaudit-common_1:2.7.7-1 libaudit1_1:2.7.7-1+b1 libavahi-client3_0.6.32-2 libavahi-common-data_0.6.32-2 libavahi-common3_0.6.32-2 libblas-common_3.7.1-1 libblas-dev_3.7.1-1 libblas3_3.7.1-1 libblkid1_2.29.2-1 libbsd0_0.8.5-1 libbz2-1.0_1.0.6-8.1 libc-bin_2.24-12 libc-dev-bin_2.24-12 libc6_2.24-12 libc6-dev_2.24-12 libcairo2_1.14.10-1 libcap-ng0_0.7.7-3+b1 libcc1-0_7.1.0-9 libcilkrts5_7.1.0-9 libclang-common-3.9-dev_1:3.9.1-10 libclang1-3.9_1:3.9.1-10 libcomerr2_1.43.4-2 libcroco3_0.6.12-1 libcups2_2.2.4-1 libcupsimage2_2.2.4-1 libdb5.3_5.3.28-12+b1 libdbus-1-3_1.10.20-1 libdebconfclient0_0.229 libdpkg-perl_1.18.24 libeatmydata1_105-5 libedit2_3.1-20170329-1 libexpat1_2.2.1-3 libfakeroot_1.21-3.1 libfdisk1_2.29.2-1 libffi6_3.2.1-6 libfile-stripnondeterminism-perl_0.035-2 libfontconfig1_2.12.3-0.1 libfreetype6_2.8-0.2 libgc1c2_1:7.4.2-8 libgcc-6-dev_6.4.0-1 libgcc1_1:7.1.0-9 libgcrypt20_1.7.8-1 libgdbm3_1.8.3-14 libgfortran-6-dev_6.4.0-1 libgfortran3_6.4.0-1 libglib2.0-0_2.52.3-1 libgmp10_2:6.1.2+dfsg-1 libgnutls30_3.5.13-2 libgomp1_7.1.0-9 libgpg-error0_1.27-3 libgraphite2-3_1.3.10-2 libgs9_9.21~dfsg-1 libgs9-common_9.21~dfsg-1 libgssapi-krb5-2_1.15-1 libharfbuzz-icu0_1.4.2-1 libharfbuzz0b_1.4.2-1 libhogweed4_3.3-1+b1 libice6_2:1.0.9-2 libicu57_57.1-6 libidn11_1.33-1 libidn2-0_0.16-1+b1 libijs-0.35_0.35-12 libint-dev_1.1.6-2+b1 libint1_1.1.6-2+b1 libisl15_0.18-1 libitm1_7.1.0-9 libjbig0_2.1-3.1+b2 libjbig2dec0_0.13-4.1 libjpeg62-turbo_1:1.5.1-2 libjsoncpp1_1.7.4-3 libk5crypto3_1.15-1 libkeyutils1_1.5.9-9 libkpathsea6_2017.20170613.44572-2 libkrb5-3_1.15-1 libkrb5support0_1.15-1 liblapack-dev_3.7.1-1 liblapack3_3.7.1-1 liblcms2-2_2.8-4 libllvm3.9_1:3.9.1-10 liblsan0_7.1.0-9 liblz4-1_0.0~r131-2+b1 liblzma5_5.2.2-1.2+b1 libmagic-mgc_1:5.30-1 libmagic1_1:5.30-1 libmount1_2.29.2-1 libmpc3_1.0.3-1+b2 libmpfr4_3.1.5-1 libmpx2_7.1.0-9 libncurses5_6.0+20161126-1 libncursesw5_6.0+20161126-1 libnettle6_3.3-1+b1 libnspr4_2:4.15-1 libnss3_2:3.31-1 libobjc-6-dev_6.4.0-1 libobjc4_7.1.0-9 libopenjp2-7_2.1.2-1.1 libp11-kit0_0.23.7-2 libpam-modules_1.1.8-3.6 libpam-modules-bin_1.1.8-3.6 libpam-runtime_1.1.8-3.6 libpam0g_1.1.8-3.6 libpaper-utils_1.1.24+nmu5 libpaper1_1.1.24+nmu5 libpcre3_2:8.39-3 libperl5.24_5.24.1-6 libpipeline1_1.4.1-2 libpixman-1-0_0.34.0-1 libpng16-16_1.6.29-3 libpoppler64_0.48.0-2 libpotrace0_1.14-2 libptexenc1_2017.20170613.44572-2 libquadmath0_7.1.0-9 libselinux1_2.6-3+b2 libsemanage-common_2.6-2 libsemanage1_2.6-2+b1 libsepol1_2.6-2 libsigsegv2_2.11-1 libsm6_2:1.2.2-1+b3 libsmartcols1_2.29.2-1 libsqlite3-0_3.16.2-5 libss2_1.43.4-2 libstdc++-6-dev_6.4.0-1 libstdc++6_7.1.0-9 libsynctex1_2017.20170613.44572-2 libsystemd0_233-10 libtasn1-6_4.12-2 libtexlua52_2017.20170613.44572-2 libtexluajit2_2017.20170613.44572-2 libtiff5_4.0.8-3 libtimedate-perl_2.3000-2 libtinfo5_6.0+20161126-1 libtool_2.4.6-2 libtsan0_7.1.0-9 libubsan0_7.1.0-9 libudev1_233-10 libunistring2_0.9.7-2 libustr-1.0-1_1.0.4-6 libuuid1_2.29.2-1 libx11-6_2:1.6.4-3 libx11-data_2:1.6.4-3 libxau6_1:1.0.8-1 libxaw7_2:1.0.13-1+b2 libxcb-render0_1.12-1 libxcb-shm0_1.12-1 libxcb1_1.12-1 libxdmcp6_1:1.1.2-3 libxext6_2:1.3.3-1+b2 libxi6_2:1.7.9-1 libxml2_2.9.4+dfsg1-3 libxmu6_2:1.1.2-2 libxpm4_1:3.5.12-1 libxrender1_1:0.9.10-1 libxt6_1:1.1.5-1 libzzip-0-13_0.13.62-3.1 linux-libc-dev_4.11.6-1 login_1:4.4-4.1 lsb-base_9.20161125 m4_1.4.18-1 make_4.1-9.1 man-db_2.7.6.1-2 mawk_1.3.3-17+b3 mount_2.29.2-1 multiarch-support_2.24-12 ncurses-base_6.0+20161126-1 ncurses-bin_6.0+20161126-1 passwd_1:4.4-4.1 patch_2.7.5-1+b2 perl_5.24.1-6 perl-base_5.24.1-6 perl-modules-5.24_5.24.1-6 po-debconf_1.0.20 poppler-data_0.4.7-8 sbuild-build-depends-core-dummy_0.invalid.0 sbuild-build-depends-psicode-dummy_0.invalid.0 sed_4.4-1 sensible-utils_0.0.9 sysvinit-utils_2.88dsf-59.9 t1utils_1.39-2 tar_1.29b-1.1 tex-common_6.07 texlive-base_2017.20170629-1 texlive-binaries_2017.20170613.44572-2 texlive-latex-base_2017.20170629-1 texlive-latex-recommended_2017.20170629-1 ucf_3.0036 util-linux_2.29.2-1 x11-common_1:7.7+19 xdg-utils_1.1.1-1 xz-utils_5.2.2-1.2+b1 zlib1g_1:1.2.8.dfsg-5 +------------------------------------------------------------------------------+ | Build | +------------------------------------------------------------------------------+ Unpack source ------------- gpgv: unknown type of key resource 'trustedkeys.kbx' gpgv: keyblock resource '/sbuild-nonexistent/.gnupg/trustedkeys.kbx': General error gpgv: Signature made Sat Sep 12 12:39:03 2015 UTC gpgv: using RSA key DC686A27B43481B0 gpgv: Can't check signature: No public key dpkg-source: warning: failed to verify signature on ./psicode_3.4.0-6.dsc dpkg-source: info: extracting psicode in /<> dpkg-source: info: unpacking psicode_3.4.0.orig.tar.gz dpkg-source: info: unpacking psicode_3.4.0-6.debian.tar.xz 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 dpkg-source: info: applying 15_713570_gcc-4.8_ftbfs.patch Check disk space ---------------- Sufficient free space for build User Environment ---------------- APT_CONFIG=/var/lib/sbuild/apt.conf HOME=/sbuild-nonexistent LANG=en_US.UTF-8 LC_ALL=POSIX LOGNAME=user42 PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games SCHROOT_ALIAS_NAME=unstable-amd64-sbuild SCHROOT_CHROOT_NAME=unstable-amd64-sbuild SCHROOT_COMMAND=env SCHROOT_GID=1001 SCHROOT_GROUP=user42 SCHROOT_SESSION_ID=unstable-amd64-sbuild-2b7982c6-fb15-4a1a-8836-a525fe97ea4c SCHROOT_UID=1001 SCHROOT_USER=user42 SHELL=/bin/sh USER=user42 dpkg-buildpackage ----------------- dpkg-buildpackage: info: source package psicode dpkg-buildpackage: info: source version 3.4.0-6 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Michael Banck dpkg-source --before-build psicode-3.4.0 dpkg-buildpackage: info: host architecture amd64 fakeroot debian/rules clean dh clean --with autotools_dev --parallel dh: Compatibility levels before 9 are deprecated (level 7 in use) dh_testdir -O--parallel debian/rules override_dh_auto_clean make[1]: Entering directory '/<>' dh_auto_clean dh_auto_clean: Compatibility levels before 9 are deprecated (level 7 in use) (cd tests; /usr/bin/make quicktestsclean) make[2]: Entering directory '/<>/tests' make[2]: *** No rule to make target 'quicktestsclean'. Stop. make[2]: Leaving directory '/<>/tests' debian/rules:12: recipe for target 'override_dh_auto_clean' failed make[1]: [override_dh_auto_clean] Error 2 (ignored) (cd doc/userman; /usr/bin/make realclean) make[2]: Entering directory '/<>/doc/userman' make[2]: *** No rule to make target 'realclean'. Stop. make[2]: Leaving directory '/<>/doc/userman' debian/rules:12: recipe for target 'override_dh_auto_clean' failed make[1]: [override_dh_auto_clean] Error 2 (ignored) find /<> \( -name Makefile -o -name MakeVars -o -name MakeRules -o -name "*_config.h" \) -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 '/<>' dh_autotools-dev_restoreconfig -O--parallel dh_clean -O--parallel dh_clean: Compatibility levels before 9 are deprecated (level 7 in use) debian/rules build-arch dh build-arch --with autotools_dev --parallel dh: Compatibility levels before 9 are deprecated (level 7 in use) dh_testdir -a -O--parallel dh_update_autotools_config -a -O--parallel dh_autotools-dev_updateconfig -a -O--parallel debian/rules override_dh_auto_configure make[1]: Entering directory '/<>' dh_auto_configure -- --bindir=/usr/lib/psi --docdir=/usr/share/doc/psi3 dh_auto_configure: Compatibility levels before 9 are deprecated (level 7 in use) ./configure --build=x86_64-linux-gnu --prefix=/usr --includedir=\${prefix}/include --mandir=\${prefix}/share/man --infodir=\${prefix}/share/info --sysconfdir=/etc --localstatedir=/var --disable-silent-rules --libexecdir=\${prefix}/lib/psicode --disable-maintainer-mode --disable-dependency-tracking --bindir=/usr/lib/psi --docdir=/usr/share/doc/psi3 checking build system type... x86_64-pc-linux-gnu checking host system type... x86_64-pc-linux-gnu checking target system type... x86_64-pc-linux-gnu checking whether make sets $(MAKE)... yes checking for gcc... gcc checking for C compiler default output file name... a.out checking whether the C compiler works... yes checking whether we are cross compiling... no checking for suffix of executables... checking for suffix of object files... o checking whether we are using the GNU C compiler... yes checking whether gcc accepts -g... yes checking for gcc option to accept ISO C89... none needed checking for g++... g++ checking whether we are using the GNU C++ compiler... yes checking whether g++ accepts -g... yes checking for g77... no checking for f77... f77 checking whether we are using the GNU Fortran 77 compiler... yes checking whether f77 accepts -g... yes checking if fortran compiler works... yes checking fortran symbols... lowercase with underscore checking for ranlib... ranlib checking how to run the C preprocessor... gcc -E checking how to run the C++ preprocessor... g++ -E checking for flex... flex checking for yywrap in -lfl... no checking for yywrap in -ll... no checking lex output file root... lex.yy checking whether yytext is a pointer... no checking for bison... no checking for byacc... byacc checking for a BSD-compatible install... /usr/bin/install -c checking whether ln -s works... yes checking for ar... ar checking for perl... perl checking for latex... latex checking for latex2html... no checking for dvips... dvips checking for bibtex... bibtex checking for doxygen... no checking for dot... NO checking how to get verbose linking output from f77... -v checking for Fortran 77 libraries of f77... -L/usr/lib/gcc/x86_64-linux-gnu/6 -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../../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/6/../../.. -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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config.status: creating tests/scf-mvd-opt-numer-puream/Makefile config.status: creating tests/scf+d-opt1/Makefile config.status: creating tests/scf+d-freq/Makefile config.status: creating src/bin/giao/Makefile config.status: creating tests/casscf-sp-reorder/Makefile config.status: creating src/samples/Makefile config.status: creating src/samples/MakeVars config.status: creating src/samples/MakeRules config.status: creating src/samples/mints/Makefile config.status: creating include/psiconfig.h configure: Unable to locate libruby-static.a will not link the psirb module. configure: Unable to locate ruby.h will not link the psirb module. make[1]: Leaving directory '/<>' debian/rules override_dh_auto_build make[1]: Entering directory '/<>' (cd doc/userman; /usr/bin/make) make[2]: Entering directory '/<>/doc/userman' echo /<>/doc/userman /<>/doc/userman TEXINPUTS=:/<>/doc/userman:/<>/doc/userman/..:..:; export TEXINPUTS; \ BIBINPUTS=:/<>/doc/userman:/<>/doc/userman/..:..:; export BIBINPUTS; \ latex userman.tex; bibtex userman; latex userman.tex; latex userman.tex This is pdfTeX, Version 3.14159265-2.6-1.40.18 (TeX Live 2017/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2017-04-15> Babel <3.11> and hyphenation patterns for 3 language(s) loaded. 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LaTeX Warning: Reference `table:dunningbasis' on page 18 undefined on input lin e 474. LaTeX Warning: Reference `table:wachtersbasis' on page 18 undefined on input li ne 475. LaTeX Warning: Reference `table:ccbasis' on page 18 undefined on input line 475 . Overfull \hbox (37.62495pt too wide) in paragraph at lines 472--477 \OT1/cmtt/m/n/12 PSI3 \OT1/cmr/m/n/12 de-fault ba-sis sets are lo-cated in \OT1 /cmtt/m/n/12 pbasis.dat \OT1/cmr/m/n/12 which may be found by de-fault in \OT1/ cmtt/m/n/12 $psipath/share\OT1/cmr/m/n/12 . [18] [19] [20] [21] [22]) (./methods.tex [23]) (./scf.tex [24]) (./mp2.tex Overfull \hbox (11.20796pt too wide) in paragraph at lines 1--1 []\OT1/cmr/bx/n/14.4 Second-order M^^\ller-Plesset The-ory: MP2 and MP2-R12 met h- LaTeX Warning: Reference `table:mp2summary' on page 25 undefined on input line 25. LaTeX Warning: `h' float specifier changed to `ht'. [25] [26] Overfull \hbox (48.75769pt too wide) in paragraph at lines 100--109 \OT1/cmr/m/n/12 lel Quan-tum Chem-istry (MPQC) pack-age (see [][][][]). [27]) (./cc.tex LaTeX Warning: Reference `table:ccsummary' on page 28 undefined on input line 7 . [28] [29] Overfull \hbox (17.21397pt too wide) in paragraph at lines 109--117 \OT1/cmr/m/n/12 ments are deleted from the cache based on a pre-de-fined or-der of pri-or-ity. If \OT1/cmtt/m/n/12 CACHETYPE=LRU\OT1/cmr/m/n/12 , [30] [31]) (./detci.tex LaTeX Warning: Citation `Handy:1980' on page 32 undefined on input line 27. LaTeX Warning: Citation `Olsen:1988' on page 32 undefined on input line 29. [32] [33] LaTeX Warning: Reference `symm-spec' on page 34 undefined on input line 148. [34]) (./detcas.tex LaTeX Warning: Citation `Roos:1980' on page 35 undefined on input line 8. LaTeX Warning: Citation `Chaban:1997:88' on page 35 undefined on input line 16. LaTeX Warning: Citation `Pulay:1980' on page 35 undefined on input line 18. 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Overfull \hbox (35.63474pt too wide) in paragraph at lines 9--37 [] LaTeX Warning: `h' float specifier changed to `ht'. [42] [43] [44] [45] [46] Overfull \hbox (8.16876pt too wide) in paragraph at lines 333--341 []\OT1/cmr/m/n/12 3-D grids can be pro-duced in two for-mats: \OT1/cmtt/m/n/12 megapovplus \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 gausscube \OT1/cmr/m/n/12 (see \OT1/cmtt/m/n/12 GRID[]FORMAT\OT1/cmr/m/n/12 ). [47] Overfull \hbox (9.44324pt too wide) in paragraph at lines 343--347 \OT1/cmr/m/n/12 gOpen-Mol and sam-ples of gOpen-Mol out-put may be found at [][ ][][]. ) (./psi-driver.tex [48] [49]) (./additional-docs.tex) Overfull \hbox (31.30466pt too wide) in paragraph at lines 2--75 \OT1/cmr/m/n/12 age is avail-able in the [][][][]. For pro-gram-mers, the [][][ ][] (/<>/doc/userman/../reference.tex) [50] No file userman.bbl. [51] (./userman.aux (./macros.aux)) Package rerunfilecheck Warning: File `userman.out' has changed. (rerunfilecheck) Rerun to get outlines right (rerunfilecheck) or use package `bookmark'. LaTeX Warning: There were undefined references. LaTeX Warning: Label(s) may have changed. Rerun to get cross-references right. ) (see the transcript file for additional information) Output written on userman.dvi (51 pages, 176636 bytes). Transcript written on userman.log. This is BibTeX, Version 0.99d (TeX Live 2017/Debian) The top-level auxiliary file: userman.aux A level-1 auxiliary file: macros.aux The style file: prsty.bst Database file #1: bibliography.bib This is pdfTeX, Version 3.14159265-2.6-1.40.18 (TeX Live 2017/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2017-04-15> Babel <3.11> and hyphenation patterns for 3 language(s) loaded. (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2014/09/29 v1.4h Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size12.clo)) (./html.sty (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/hobsub-hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/hobsub-generic.sty)) (/usr/share/texlive/texmf-dist/tex/latex/graphics/keyval.sty) (/usr/share/texlive/texmf-dist/tex/generic/ifxetex/ifxetex.sty) (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/auxhook.sty) (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/kvoptions.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pd1enc.def) (/usr/share/texlive/texmf-dist/tex/latex/latexconfig/hyperref.cfg) (/usr/share/texlive/texmf-dist/tex/latex/url/url.sty)) Package hyperref Message: Driver (default): hdvips. (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hdvips.def (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pdfmark.def (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/rerunfilecheck.sty)))) (./userman.aux (./macros.aux)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/gettitlestring.sty)) (./userman.out) (./userman.out) (/<>/doc/userman/../macros.tex) [1] (./userman.toc [2]) [3] (./introduction.tex (/<>/doc/userman/../reference.tex) LaTeX Warning: `h' float specifier changed to `ht'. [4] [5]) (./tutorial.tex [6] [7] [8] [9]) (./input.tex [10] (/usr/share/texlive/texmf-dist/tex/latex/base/omscmr.fd) Overfull \hbox (17.39906pt too wide) in paragraph at lines 13--15 []\OT1/cmr/m/n/12 string: A char-ac-ter se-quence sur-rounded by double-quotes. Ex-am-ple: \OT1/cmtt/m/n/12 basis = "cc-pVDZ" [11] [12] [13] [14] Overfull \hbox (0.12962pt too wide) in paragraph at lines 206--208 \OT1/cmr/m/n/12 It is also pos-si-ble to in-clude an in-ner set of paren-the-se s around each line con-tain-ing \OT1/cmtt/m/n/12 atomname1 [15] [16] [17] [18] Overfull \hbox (37.62495pt too wide) in paragraph at lines 472--477 \OT1/cmtt/m/n/12 PSI3 \OT1/cmr/m/n/12 de-fault ba-sis sets are lo-cated in \OT1 /cmtt/m/n/12 pbasis.dat \OT1/cmr/m/n/12 which may be found by de-fault in \OT1/ cmtt/m/n/12 $psipath/share\OT1/cmr/m/n/12 . [19] [20] [21] [22] [23]) (./methods.tex [24]) (./scf.tex [25]) (./mp2.tex Overfull \hbox (11.20796pt too wide) in paragraph at lines 1--1 []\OT1/cmr/bx/n/14.4 Second-order M^^\ller-Plesset The-ory: MP2 and MP2-R12 met h- LaTeX Warning: `h' float specifier changed to `ht'. [26] [27] Overfull \hbox (48.75769pt too wide) in paragraph at lines 100--109 \OT1/cmr/m/n/12 lel Quan-tum Chem-istry (MPQC) pack-age (see [][][][]). [28]) (./cc.tex [29] [30] Overfull \hbox (17.21397pt too wide) in paragraph at lines 109--117 \OT1/cmr/m/n/12 ments are deleted from the cache based on a pre-de-fined or-der of pri-or-ity. If \OT1/cmtt/m/n/12 CACHETYPE=LRU\OT1/cmr/m/n/12 , [31] [32]) (./detci.tex LaTeX Warning: Citation `Handy:1980' on page 33 undefined on input line 27. LaTeX Warning: Citation `Olsen:1988' on page 33 undefined on input line 29. [33] [34] [35]) (./detcas.tex LaTeX Warning: Citation `Roos:1980' on page 36 undefined on input line 8. LaTeX Warning: Citation `Chaban:1997:88' on page 36 undefined on input line 16. LaTeX Warning: Citation `Pulay:1980' on page 36 undefined on input line 18. LaTeX Warning: Citation `Malmqvist:1990:RASSCF' on page 36 undefined on input l ine 20. [36] Overfull \hbox (33.15479pt too wide) in paragraph at lines 25--38 []\OT1/cmr/m/n/12 Inactive or-bitals in the MC-SCF may be spec-i-fied by the \O T1/cmtt/m/n/12 RESTRICTED[]DOCC \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 RESTRICTED []UOCC LaTeX Warning: Citation `Docken:1972:4928' on page 37 undefined on input line 4 9. LaTeX Warning: Citation `Ruedenberg:1979:1069' on page 37 undefined on input li ne 49. [37] [38]) (./opt.tex Overfull \hbox (11.14594pt too wide) in paragraph at lines 14--23 \OT1/cmr/m/n/12 the ge-om-e-try was pro-vided in the in-put. 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[43] [44] [45] [46] [47] Overfull \hbox (8.16876pt too wide) in paragraph at lines 333--341 []\OT1/cmr/m/n/12 3-D grids can be pro-duced in two for-mats: \OT1/cmtt/m/n/12 megapovplus \OT1/cmr/m/n/12 and \OT1/cmtt/m/n/12 gausscube \OT1/cmr/m/n/12 (see \OT1/cmtt/m/n/12 GRID[]FORMAT\OT1/cmr/m/n/12 ). [48] Overfull \hbox (9.44324pt too wide) in paragraph at lines 343--347 \OT1/cmr/m/n/12 gOpen-Mol and sam-ples of gOpen-Mol out-put may be found at [][ ][][]. ) (./psi-driver.tex [49] [50]) (./additional-docs.tex) Overfull \hbox (31.30466pt too wide) in paragraph at lines 2--75 \OT1/cmr/m/n/12 age is avail-able in the [][][][]. For pro-gram-mers, the [][][ ][] (/<>/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, 213892 bytes). Transcript written on userman.log. This is pdfTeX, Version 3.14159265-2.6-1.40.18 (TeX Live 2017/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./userman.tex LaTeX2e <2017-04-15> Babel <3.11> and hyphenation patterns for 3 language(s) loaded. (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2014/09/29 v1.4h Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size12.clo)) (./html.sty (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/hobsub-hyperref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/hobsub-generic.sty)) (/usr/share/texlive/texmf-dist/tex/latex/graphics/keyval.sty) (/usr/share/texlive/texmf-dist/tex/generic/ifxetex/ifxetex.sty) (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/auxhook.sty) (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/kvoptions.sty) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pd1enc.def) (/usr/share/texlive/texmf-dist/tex/latex/latexconfig/hyperref.cfg) (/usr/share/texlive/texmf-dist/tex/latex/url/url.sty)) Package hyperref Message: Driver (default): hdvips. (/usr/share/texlive/texmf-dist/tex/latex/hyperref/hdvips.def (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pdfmark.def (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/rerunfilecheck.sty)))) (./userman.aux (./macros.aux)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/gettitlestring.sty)) (./userman.out) (./userman.out) (/<>/doc/userman/../macros.tex) [1] (./userman.toc [2]) [3] (./introduction.tex (/<>/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 [][][ ][] (/<>/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, 215456 bytes). Transcript written on userman.log. dvips -o userman.ps userman.dvi This is dvips(k) 5.997 Copyright 2017 Radical Eye Software (www.radicaleye.com) ' TeX output 2017.07.06:1955' -> 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 '/<>/doc/userman' dh_auto_build dh_auto_build: Compatibility levels before 9 are deprecated (level 7 in use) make -j16 make[2]: Entering directory '/<>' 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 '/<>/lib' make[3]: Nothing to be done for 'all'. make[3]: Leaving directory '/<>/lib' Making in include make[3]: Entering directory '/<>/include' make[3]: Nothing to be done for 'all'. make[3]: Leaving directory '/<>/include' Making in src make[3]: Entering directory '/<>/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 '/<>/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 '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/lib/libipv1 scan.c | sed 's/^scan.o/scan.o scan.d/g' > scan.d gcc -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c ip_read.cc -o ip_read.o parse.y:68:2: warning: implicit declaration of function 'ip_error' is invalid in C99 [-Wimplicit-function-declaration] {ip_error(s); ^ y.tab.c:326:23: warning: implicit declaration of function 'yylex' is invalid in C99 [-Wimplicit-function-declaration] if ((yychar = YYLEX) < 0) yychar = YYEOF; ^ y.tab.c:57:16: note: expanded from macro 'YYLEX' # define YYLEX yylex() ^ scan.l:17:9: warning: implicit declaration of function 'ip_error' is invalid in C99 [-Wimplicit-function-declaration] ip_error("{string} rule: malloc failed"); ^ 2 warnings generated. 1 warning generated. /<>/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 '/<>/src/lib/libipv1' ... Making in libciomr ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib add_arr.cc | sed 's/^add_arr.o/add_arr.o add_arr.d/g' > add_arr.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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. /<>/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 '/<>/src/lib/libciomr' ... Making in libchkpt ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib init.cc | sed 's/^init.o/init.o init.d/g' > init.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c disp.cc -o disp.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c keyword.cc -o keyword.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c frzcpi.cc -o frzcpi.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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c fragment_coeff.cc -o fragment_coeff.o 1 warning generated. /<>/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 '/<>/src/lib/libchkpt' ... Making in libqt ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib blas_intfc.cc | sed 's/^blas_intfc.o/blas_intfc.o blas_intfc.d/g' > blas_intfc.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DFC_SYMBOL=2 -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c v_3.cc -o v_3.o /<>/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 '/<>/src/lib/libqt' ... Making in libpsio ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib init.cc | sed 's/^init.o/init.o init.d/g' > init.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c get_numvols.cc -o get_numvols.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c write.cc -o write.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c tocprint.cc -o tocprint.o get_length.cc:24:25: warning: comparison of unsigned expression < 0 is always false [-Wtautological-compare] if (full_page_bytes < 0) { /* We're on a single page */ ~~~~~~~~~~~~~~~ ^ ~ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c rw.cc -o rw.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c tocread.cc -o tocread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c write_entry.cc -o write_entry.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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c filescfg.cc -o filescfg.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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c workaround.cc -o workaround.o /<>/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 '/<>/src/lib/libpsio' ... Making in libiwl ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib buf_close.cc | sed 's/^buf_close.o/buf_close.o buf_close.d/g' > buf_close.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c buf_toend.cc -o buf_toend.o buf_rd_all.cc:31:13: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:31:13: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:31:13: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:61:17: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:61:17: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:61:17: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:104:13: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:104:13: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:104:13: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:132:17: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:132:17: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:132:17: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:196:9: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:196:9: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:196:9: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:226:11: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:226:11: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:226:11: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:284:9: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:284:9: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:284:9: note: include the header or explicitly provide a declaration for 'std::abs' buf_rd_all.cc:312:11: warning: using floating point absolute value function 'fabs' when argument is of integer type [-Wabsolute-value] p = fabs((int) lblptr[idx++]); ^ buf_rd_all.cc:312:11: note: use function 'std::abs' instead p = fabs((int) lblptr[idx++]); ^~~~ std::abs buf_rd_all.cc:312:11: note: include the header or explicitly provide a declaration for 'std::abs' 8 warnings generated. /<>/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 '/<>/src/lib/libiwl' ... Making in libdpd ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib 4mat_irrep_print.cc | sed 's/^4mat_irrep_print.o/4mat_irrep_print.o 4mat_irrep_print.d/g' > 4mat_irrep_print.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c file4_mat_irrep_close.cc -o file4_mat_irrep_close.o contract422.cc:116:2: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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); ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c file4_mat_irrep_rd.cc -o file4_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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c buf4_mat_irrep_close_block.cc -o buf4_mat_irrep_close_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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c file4_mat_irrep_row_close.cc -o file4_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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c file4_mat_irrep_row_init.cc -o file4_mat_irrep_row_init.o contract444.cc:164:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if(!Ytrans && !Xtrans || Ytrans && Xtrans) { ~~~~~~~~^~~~~~~~~~ ~~ contract444.cc:164:18: note: place parentheses around the '&&' expression to silence this warning if(!Ytrans && !Xtrans || Ytrans && Xtrans) { ^ ( ) contract444.cc:164:39: warning: '&&' within '||' [-Wlogical-op-parentheses] if(!Ytrans && !Xtrans || Ytrans && Xtrans) { ~~ ~~~~~~~^~~~~~~~~ contract444.cc:164:39: note: place parentheses around the '&&' expression to silence this warning if(!Ytrans && !Xtrans || Ytrans && Xtrans) { ^ ( ) buf4_mat_irrep_close.cc:53:11: warning: expression result unused [-Wunused-value] 1; ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c dot24.cc -o dot24.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/<>/include -I/<>/src/lib -I../../../src/lib -c file4_mat_irrep_row_rd.cc -o file4_mat_irrep_row_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/<>/include -I/<>/src/lib -I../../../src/lib -c buf4_mat_irrep_rd.cc -o buf4_mat_irrep_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c file2_cache.cc -o file2_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/<>/include -I/<>/src/lib -I../../../src/lib -c file4_mat_irrep_wrt.cc -o file4_mat_irrep_wrt.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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c buf4_mat_irrep_row_wrt.cc -o buf4_mat_irrep_row_wrt.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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c trans4_close.cc -o trans4_close.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c buf4_mat_irrep_shift13.cc -o buf4_mat_irrep_shift13.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c buf4_sort_axpy.cc -o buf4_sort_axpy.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c 3d_sort.cc -o 3d_sort.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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c T3_RHF.cc -o T3_RHF.o buf4_sort.cc:133:12: warning: 17 enumeration values not handled in switch: 'pqrs', 'psqr', 'psrq'... [-Wswitch] g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c T3_RHF_ic.cc -o T3_RHF_ic.o 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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c cc3_sigma_UHF.cc -o cc3_sigma_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 -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c cc3_sigma_RHF_ic.cc -o cc3_sigma_RHF_ic.o buf4_sort_ooc.cc:1109:1: warning: control reaches end of non-void function [-Wreturn-type] } ^ buf4_sort_axpy.cc:2156:1: warning: control reaches end of non-void function [-Wreturn-type] } ^ 1 warning generated. 1 warning generated. 1 warning generated. /<>/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 '/<>/src/lib/libdpd' ... Making in libutil ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib stl_string.cc | sed 's/^stl_string.o/stl_string.o stl_string.d/g' > stl_string.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c combinations.cc -o combinations.o /<>/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 '/<>/src/lib/libutil' ... Making in liboptions ... make[5]: Entering directory '/<>/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/<>/include -I/<>/src/lib -I../../../src/lib liboptions.cc | sed 's/^liboptions.o/liboptions.o liboptions.d/g' > liboptions.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c liboptions.cc -o liboptions.o /<>/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 '/<>/src/lib/liboptions' ... Making in libmoinfo ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib moinfo_model_space.cc | sed 's/^moinfo_model_space.o/moinfo_model_space.o moinfo_model_space.d/g' > moinfo_model_space.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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 moinfo.cc:380:21: warning: if statement has empty body [-Wempty-body] if(clsdpi != NULL); ^ moinfo.cc:380:21: note: put the semicolon on a separate line to silence this warning moinfo.cc:382:21: warning: if statement has empty body [-Wempty-body] if(openpi != NULL); ^ moinfo.cc:382:21: note: put the semicolon on a separate line to silence this warning moinfo.cc:384:18: warning: if statement has empty body [-Wempty-body] if(scf != NULL); ^ moinfo.cc:384:18: note: put the semicolon on a separate line to silence this warning 1 warning generated. 3 warnings generated. 2 warnings generated. /<>/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 '/<>/src/lib/libmoinfo' ... Making in libbasis ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib basisset.cc | sed 's/^basisset.o/basisset.o basisset.d/g' > basisset.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c combinate.cc -o combinate.o /<>/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 '/<>/src/lib/libbasis' ... Making in libmints ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib basisset.cc | sed 's/^basisset.o/basisset.o basisset.d/g' > basisset.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c potential.cc -o potential.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c quadrupole.cc -o quadrupole.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c sobasis.cc -o sobasis.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c symmetry.cc -o 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 -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c transform.cc -o transform.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c twobody.cc -o twobody.o In file included from overlap.cc:4: In file included from /<>/src/lib/libmints/basisset.h:14: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from potential.cc:4: In file included from /<>/src/lib/libmints/basisset.h:14: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from kinetic.ccIn file included from eri.cc:6: In file included from /<>/src/lib/libmints/basisset.h:14: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ :3: In file included from /<>/src/lib/libmints/basisset.h:14: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from integral.cc:1: In file included from /<>/src/lib/libmints/basisset.h:14: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from basisset.cc:10: In file included from ./basisset.h:14: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from molecule.cc:4: /<>/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: /<>/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 /<>/src/lib/libmints/wavefunction.h:11: /<>/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 /<>/src/lib/libmints/basisset.h:14: /<>/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 /<>/src/lib/libmints/symmetry.h:13: /<>/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 /<>/src/lib/libmints/basisset.h:14: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ In file included from twobody.cc:4: In file included from /<>/src/lib/libmints/basisset.h:14: /<>/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 /<>/src/lib/libmints/wavefunction.h:11: /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c factory.cc -o factory.o In file included from transform.cc:3: In file included from /<>/src/lib/libmints/wavefunction.h:11: /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c matrix.cc -o matrix.o 1 warning generated. 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c vector.cc -o vector.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c wavefunction.cc -o wavefunction.o 1 warning generated. 1 warning generated. 1 warning generated. 1 warning generated. 1 warning generated. 1 warning generated. In file included from matrix.cc:14: In file included from ./wavefunction.h:11: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ 1 warning generated. 1 warning generated. In file included from wavefunction.cc:14: In file included from ./wavefunction.h:11: /<>/src/lib/libmints/molecule.h:28:5: warning: typedef requires a name [-Wmissing-declarations] typedef struct atom_info { ^~~~~~~ matrix.cc:553:18: warning: format string is not a string literal (potentially insecure) [-Wformat-security] fprintf(out, name_.c_str()); ^~~~~~~~~~~~~ matrix.cc:553:18: note: treat the string as an argument to avoid this fprintf(out, name_.c_str()); ^ "%s", matrix.cc:1087:18: warning: format string is not a string literal (potentially insecure) [-Wformat-security] fprintf(out, name_.c_str()); ^~~~~~~~~~~~~ matrix.cc:1087:18: note: treat the string as an argument to avoid this fprintf(out, name_.c_str()); ^ "%s", 1 warning generated. 1 warning generated. 1 warning generated. 1 warning generated. 3 warnings generated. 1 warning generated. /<>/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 '/<>/src/lib/libmints' make[4]: Leaving directory '/<>/src/lib' Making in bin make[4]: Entering directory '/<>/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 '/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" runcmd.cc | sed 's/^runcmd.o/runcmd.o runcmd.d/g' > runcmd.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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. /<>/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 '/<>/src/bin/psi3' ... Making in input ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" input.cc | sed 's/^input.o/input.o input.d/g' > input.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c init_elem_names.cc -o init_elem_names.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_transmat.cc -o build_transmat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_so_classes.cc -o build_so_classes.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c build_usotao.cc -o build_usotao.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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c write_to_chkpt.cc -o write_to_chkpt.o read_basis.cc:341:1: warning: control may reach end of non-void function [-Wreturn-type] } ^ 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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c projection.cc -o projection.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c overlap.cc -o overlap.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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c globals.cc -o globals.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c freeze_orbs.cc -o freeze_orbs.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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -DINSTALLEDPSIDATADIR=\"/usr/share/psi\" -c orient_fragments.cc -o orient_fragments.o 1 warning generated. /<>/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 '/<>/src/bin/input' ... Making in cints ... make[5]: Entering directory '/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT /<>/src/bin/cints/CC/cc_bt2.cc | sed 's/^cc_bt2.o/cc_bt2.o cc_bt2.d/g' > cc_bt2.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/DFT/calc_den_u.cc -o calc_den_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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/DFT/grid_init.cc -o grid_init.o /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc -o te_deriv1_scf_thread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.cc -o te_deriv1_scf_thread_symm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Default_Deriv2/deriv2.cc -o deriv2.o /<>/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. /<>/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) ~~~~~~~~~^~~~~~~~~~~ ~~ /<>/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) ^ ( ) /<>/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) ~~ ~~~~~~~~~^~~~~~~~~~~ /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Default_Deriv2/enuc_deriv2.cc -o enuc_deriv2.o /<>/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) ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ /<>/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) ^ ( ) /<>/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) ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ /<>/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) ^ ( ) /<>/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) ~~~~~~~~~^~~~~~~~~~~ ~~ /<>/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) ^ ( ) /<>/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) ~~ ~~~~~~~~~^~~~~~~~~~~ /<>/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) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc -o te_deriv2_scf_symm.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Default_Ints/oe_ints.cc -o oe_ints.o /<>/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) ~~~~~~~~~^~~~~~~~~~~ ~~ /<>/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) ^ ( ) /<>/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) ~~ ~~~~~~~~~^~~~~~~~~~~ /<>/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) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Default_Ints/oe_osrr.cc -o oe_osrr.o 2 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Default_Ints/te_ints.cc -o te_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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Fock/hash.cc -o hash.o /<>/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) ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ ~~ /<>/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) ^ ( ) /<>/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) ~~ ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ /<>/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) ^ ( ) /<>/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:309:16: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sj && si == sk || ~~~~~~~~~^~~~~~~~~~~ ~~ /<>/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 || ^ ( ) /<>/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:310:16: warning: '&&' within '||' [-Wlogical-op-parentheses] sj == sk && sj == sl || ~~~~~~~~~^~~~~~~~~~~ /<>/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 || ^ ( ) /<>/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:311:16: warning: '&&' within '||' [-Wlogical-op-parentheses] si == sj && si == sl || ~~~~~~~~~^~~~~~~~~~~ /<>/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 || ^ ( ) /<>/src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.cc:312:16: warning: '&&' within '||' [-Wlogical-op-parentheses] si == sk && si == sl) { ~~~~~~~~~^~~~~~~~~~~ /<>/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) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Fock/hf_fock.cc -o hf_fock.o /<>/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) ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ /<>/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) ^ ( ) /<>/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) ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ /<>/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) ^ ( ) 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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Fock/hf_fock_thread.cc -o hf_fock_thread.o /<>/src/bin/cints/Default_Ints/te_ints.cc:175:21: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ ~~ /<>/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) ^ ( ) /<>/src/bin/cints/Default_Ints/te_ints.cc:175:53: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~ ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ /<>/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) ^ ( ) /<>/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]) ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/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]) ^ ( ) /<>/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]) ^ == /<>/src/bin/cints/Default_Ints/te_ints.cc:457:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ /<>/src/bin/cints/Default_Ints/te_ints.cc:509:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ /<>/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]) ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/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]) ^ ( ) /<>/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]) ^ == /<>/src/bin/cints/Default_Ints/te_ints.cc:585:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else ^ /<>/src/bin/cints/Default_Ints/te_ints.cc:669:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else ^ /<>/src/bin/cints/Default_Ints/te_ints.cc:737:4: warning: add explicit braces to avoid dangling else [-Wdangling-else] else ^ /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/GIAO_Deriv/giao_deriv.cc -o giao_deriv.o /<>/src/bin/cints/Fock/hf_fock.cc:93:19: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] hf_fock_thread( (void *) (UserOptions.num_threads - 1) ); ^ /<>/src/bin/cints/Fock/hf_fock.cc:202:11: 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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/GIAO_Deriv/giao_oe_deriv.cc -o giao_oe_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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/GIAO_Deriv/giao_te_deriv.cc -o giao_te_deriv.o /<>/src/bin/cints/Fock/hf_fock_thread.cc:182:21: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ ~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:182:2 warnings generated. 21: note: place parentheses around the '&&' expression to silence this warning if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:182:53: warning: '&&' within '||' [-Wlogical-op-parentheses] if (usii == usjj && usii == uskk || usjj == uskk && usjj == usll) ~~ ~~~~~~~~~~~~~^~~~~~~~~~~~~~~ /<>/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) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MP2/mp2.cc -o mp2.o /<>/src/bin/cints/Fock/hf_fock_thread.cc:372:16: warning: '&&' within '||' [-Wlogical-op-parentheses] if (si == sj && si == sk || ~~~~~~~~~^~~~~~~~~~~ ~~ /<>/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 || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:373:16: warning: '&&' within '||' [-Wlogical-op-parentheses] sj == sk && sj == sl || ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:373:16: note: place parentheses around the '&&' expression to silence this warning sj == sk && sj == sl || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:374:16: warning: '&&' within '||' [-Wlogical-op-parentheses] si == sj && si == sl || ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:374:16: note: place parentheses around the '&&' expression to silence this warning si == sj && si == sl || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:375:16: warning: '&&' within '||' [-Wlogical-op-parentheses] si == sk && si == sl) { ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:375:16: note: place parentheses around the '&&' expression to silence this warning si == sk && si == sl) { ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:624:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ii == jj && ii == kk || ~~~~~~~~~^~~~~~~~~~~ ~~ /<>/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 || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:625:18: warning: '&&' within '||' [-Wlogical-op-parentheses] jj == kk && jj == ll || ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:625:18: note: place parentheses around the '&&' expression to silence this warning jj == kk && jj == ll || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:626:18: warning: '&&' within '||' [-Wlogical-op-parentheses] ii == jj && ii == ll || ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:626:18: note: place parentheses around the '&&' expression to silence this warning ii == jj && ii == ll || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:627:18: warning: '&&' within '||' [-Wlogical-op-parentheses] ii == kk && ii == ll) { ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:627:18: note: place parentheses around the '&&' expression to silence this warning ii == kk && ii == ll) { ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:696:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ii == jj && ii == kk || ~~~~~~~~~^~~~~~~~~~~ ~~ /<>/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 || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:697:18: warning: '&&' within '||' [-Wlogical-op-parentheses] jj == kk && jj == ll || ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:697:18: note: place parentheses around the '&&' expression to silence this warning jj == kk && jj == ll || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:698:18: warning: '&&' within '||' [-Wlogical-op-parentheses] ii == jj && ii == ll || ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:698:18: note: place parentheses around the '&&' expression to silence this warning ii == jj && ii == ll || ^ ( ) /<>/src/bin/cints/Fock/hf_fock_thread.cc:699:18: warning: '&&' within '||' [-Wlogical-op-parentheses] ii == kk && ii == ll) { ~~~~~~~~~^~~~~~~~~~~ /<>/src/bin/cints/Fock/hf_fock_thread.cc:699:18: note: place parentheses around the '&&' expression to silence this warning ii == kk && ii == ll) { ^ ( ) 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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MP2/rmp2_energy_thread.cc -o rmp2_energy_thread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MP2R12/mp2r12.cc -o mp2r12.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MP2R12/r12_quartet_data.cc -o r12_quartet_data.o /<>/src/bin/cints/MP2/rmp2_energy.cc:225:25: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] rmp2_energy_thread( (void *) (UserOptions.num_threads - 1) ); ^ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MP2R12/rmp2r12_energy_thread.cc -o rmp2r12_energy_thread.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MP2R12/ump2r12_energy_bb.cc -o ump2r12_energy_bb.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MP2R12/ump2r12_energy_thread_aa.cc -o ump2r12_energy_thread_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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MP2R12/ump2r12_energy_thread_bb.cc -o ump2r12_energy_thread_bb.o /<>/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) ); ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MkPT2/mkpt2.cc -o mkpt2.o /<>/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) ); ^ /<>/src/bin/cints/MP2R12/ump2r12_energy_bb.cc:221:29: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MkPT2/mkpt2_ints.cc -o mkpt2_ints.o 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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MkPT2/mkpt2_ints_thread.cc -o mkpt2_ints_thread.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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/MkPT2/read_mo_spaces.cc -o read_mo_spaces.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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/OEProp_Ints/angmom_ints.cc -o angmom_ints.o /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/OEProp_Ints/moment_ints.cc -o moment_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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/moinfo_corr.cc -o moinfo_corr.o 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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/molecule.cc -o molecule.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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/prints.cc -o prints.o /<>/src/bin/cints/Tools/moinfo_corr.cc:67:11: warning: enumeration values 'rohf' and 'twocon' not handled in switch [-Wswitch] switch (UserOptions.reftype) { ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/quartet_data.cc -o quartet_data.o /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/rad_extent.cc -o rad_extent.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/read_scf_occ_evec.cc -o read_scf_occ_evec.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/schwartz.cc -o schwartz.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/shell_block_matrix.cc -o shell_block_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 -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/small_fns.cc -o small_fns.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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/symm.cc -o symm.o /<>/src/bin/cints/Tools/read_scf_opdm.cc:188:8: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ /<>/src/bin/cints/Tools/read_scf_opdm.cc:217:5: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/taylor_fm_eval.cc -o taylor_fm_eval.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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c /<>/src/bin/cints/Tools/transmat.cc -o transmat.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c gprgid.cc -o gprgid.o /<>/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]) { ~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/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]) { ^ ( ) /<>/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]) { ^ == /<>/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]) { ~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/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]) { ^ ( ) /<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -I/<>/src/bin/cints -I/<>/src/bin/cints/Tools -I/<>/src/bin/cints/Default_Ints -I/<>/src/bin/cints/OEProp_Ints -I/<>/src/bin/cints/Fock -I/<>/src/bin/cints/MP2 -I/<>/src/bin/cints/Default_Deriv1 -I/<>/src/bin/cints/Default_Deriv2 -I/<>/src/bin/cints/CC -I/<>/src/bin/cints/MP2R12 -I/<>/src/bin/cints/GIAO_Deriv -I/<>/src/bin/cints/MkPT2 -I/<>/src/bin/cints/DFT -c parsing.cc -o parsing.o 3 warnings generated. 2 warnings generated. 8 warnings generated. /<>/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/6 -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../../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/6/../../.. -lgfortran -lm -lgcc_s -lquadmath -lpthread make[5]: Leaving directory '/<>/src/bin/cints' ... Making in cscf ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib occ_fun.cc | sed 's/^occ_fun.o/occ_fun.o occ_fun.d/g' > occ_fun.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib sortev.cc | sed 's/^sortev.o/sortev.o sortev.d/g' > sortev.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib guess.cc | sed 's/^guess.o/guess.o guess.d/g' > guess.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib phases.cc | sed 's/^phases.o/phases.o phases.d/g' > phases.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib check_rot.cc | sed 's/^check_rot.o/check_rot.o check_rot.d/g' > check_rot.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib sdot.cc | sed 's/^sdot.o/sdot.o sdot.d/g' > sdot.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 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] findit_uhf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev /* 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] uhf_iter.cc:12:1: 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 1.5.4.3 2004/04/10 19:41:32 crawdad ^ uhf_iter.cc:13:1: 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:/* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of38: 1:^ warning : '/*' within block comment [-Wcomment] uhf_iter.cc:14:1: warning: '/*' within block comment [-Wcomment]/* -Ed ^ schmit_uhf.cc:39:1: 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] /* ^ ^ 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] /* ^ 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] /* ^ 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.hIn file included from :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.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] ./common.h/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] :23/* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] :1/* 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] warning: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] '/*' 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. /* 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: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] ./common.h:/* 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 crawdad28:1: 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] shalf.cc:9:1: 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] /* Revision 1.4 2004/05/03 04:32:40 crawdad ^ shalf.cc:10:1: 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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ shalf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ shalf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: /* correctly beccause of changes in mid-March 2004 to optking.warning : ^'/*' within block comment [-Wcomment] shalf.cc:13/*: ^1 : warning./common.h: :'/*' within block comment [-Wcomment]36 :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 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: 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] /* 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/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: warning^: '/*' within block comment [-Wcomment] shalf.cc:17:1: 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ shalf.cc:18:1: 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/* when linear dependencies are present.: ^warning : '/*' within block comment [-Wcomment] shalf.cc:19:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :44:1:/* warning^: '/*' within block comment [-Wcomment] shalf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: /* Revision 1.3.6.3 2004/04/10 19:41:32 crawdad'/*' within block comment [-Wcomment] ^ shalf.cc:21:1: 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] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ shalf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ shalf.cc:23:1: 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] /* into the orthogonal AO basis. This code converges faster for test cases ^ shalf.cc:24:1: 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] /* like cc8, but fails for linearly dependent basis sets for unknown reasons./* ^^ ./common.hshalf.cc::5425::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: 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] /* 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] /* 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 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: 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] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: 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] /* 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ shalf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ /* Revision 1.8 2000/12/05 19:40:02 sbrownshalf.cc :34^: 1: ./common.hwarning:: 62'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ shalf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:36:1: warning/* Added Unrestricted Kohn-Sham DFT.: '/*' within block comment [-Wcomment]^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/11/24 22:52:17 crawdad ^ shalf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad /*^ ^ shalf.cc:./common.h41::671::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ shalf.cc:/* Revision 1.6 2000/08/23 17:15:16 sbrown42 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]:68 :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 /* Added portions to separate out the correlation and exchange energy at the^ ^ shalf.cc:./common.h45::691::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated./common.h:28:1/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: ^warning : '/*' within block comment [-Wcomment]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: /* Removing libfile30 from the repository. I believe that all code referencewarning : '/*' within block comment [-Wcomment]^ ./common.h:29:1: 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] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.3 1999/08/17 19:04:18 evaleev ^ shalf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1:/* Changed the default symmetric orthogonalization to the canonical warning : ^'/*' within block comment [-Wcomment] shalf.cc:52/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]33: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: 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] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^ ^ ./common.h:shalf.cc35::541::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no1 :^ warning: shalf.cc'/*' within block comment [-Wcomment]: 55:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk.^ ./common.h:70/* longer a square matrix. Had to rework some routines in libfile30, and add some.: 1:^ warning: shalf.cc'/*' within block comment [-Wcomment]: 56:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ shalf.cc:57:1: /* Revision 1.5 2000/07/10 18:03:30 sbrownwarning : ^'/*' within block comment [-Wcomment] ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ^ ./common.h:74shalf.cc::158: :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 18:39:03 evaleev/* ^^ ./common.hshalf.cc::7660::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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.^/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^^ shalf.cc./common.h::6478::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* -Ed ./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: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:83:1: warning: '/*' within block comment [-Wcomment] In file included from formg_direct.cc:9: ./common.h:10:1: 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] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:46/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 85:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density /* Revision 1.12 2002/04/03 02:06:01 janssen^ ^ ./common.h:86./common.h::149:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^/* ^ ./common.h:./common.h87::511::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88/* Revision 1.11 2002/03/25 02:51:57 janssen: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 52:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* libciomr.h -> libciomr/libciomr.h90 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: 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/* Modified cscf to use libpsio to store supermatrix files.: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) /* Fixed the problem with iconv: The new versions of linux had iconv already ^^ ./common.h:59:./common.h1:: 11warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning/* Major mods based on merge with stable psi-3-2-1 release. Note that this: '/*' within block comment [-Wcomment] ^ /* ./common.h^: 12:./common.h1::61 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: 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] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning/* Revision 1.7 2000/10/13 19:51:19 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:65:1: /* -TDCwarning : ^'/*' 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/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: warning^: '/*' within block comment [-Wcomment] ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown^/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h./common.h::1898::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ In file included from ./common.h:schmit_uhf.cc100::461: : ./common.hwarning: :'/*' within block comment [-Wcomment]10 :/* when linear dependencies are present.1 :^ warning: ./common.h:'/*' within block comment [-Wcomment]20 :1: warning: '/*' within block comment [-Wcomment] /* ^ /* that contains my psi files. ./common.h^: 21:1./common.h:: 101warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1/* mathematically right.: ^warning : '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking../common.h :^25 :1: ./common.hwarning:: '/*' within block comment [-Wcomment]14 :1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV/* -TDC ^^ ./common.h:./common.h26::151::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /*/* everything works. Also if you specify no DOCC and SOCC and restart, if the ./common.h ^:^ 27 :./common.h1./common.h:::106 16warning::: 11:'/*' within block comment [-Wcomment]: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1:/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev /* wavefunctions are different, it will guess again. warning ^: ^ '/*' within block comment [-Wcomment] ./common.h./common.h:107::171::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: /* Revision 1.8 1999/11/02 23:55:55 localpsi'/*' within block comment [-Wcomment] ^ ./common.h:109:1: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than inwarning : '/*' within block comment [-Wcomment]^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: /* AO basis, to avoid difficulties of transforming between MO and AO baseswarning : ^'/*' within block comment [-Wcomment] /*./common.h :^19 :1./common.h:: 111/* passes all test cases on my systems.:warning 1: ^: '/*' within block comment [-Wcomment]warning ./common.h: :'/*' within block comment [-Wcomment]31 :1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ /* when linear dependencies are present../common.h: 33^: 1: warning./common.h: :'/*' within block comment [-Wcomment]20 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: /* 1. Added the capability to do UHF. All of the features available with the'/*' within block comment [-Wcomment] ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:/* other refrences have been added for UHF.22 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]113 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* ^ /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect../common.h: 36^: 1: warning./common.h: :'/*' within block comment [-Wcomment]23 :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] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: /* Merging the gbye-file30 branch into the main trunk.warning : /* mathematically right.^'/*' within block comment [-Wcomment] ^ ./common.h:38./common.h::125:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1/* -TDC and EFV: warning^: '/*' within block comment [-Wcomment] ./common.h:26/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 40/* section of file30 that pointed to all of the data for the SCF caclulation.: 1^: /*warning./common.h : :^117'/*' within block comment [-Wcomment] : 1:./common.h :warning27: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: /* Revision 1.15 2003/08/17 22:57:37 crawdad'/*' within block comment [-Wcomment] ^ ./common.h:28:1: warning/* Functions were added to libfile30 to account for this and they are: '/*' within block comment [-Wcomment]^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ /* -TDC./common.h :^119 :1./common.h:: 43warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* ^ /* ./common.h^: 120:1./common.h:: 44warning:: 1'/*' within block comment [-Wcomment]:/* Removing libfile30 from the repository. I believe that all code reference warning: ^'/*' within block comment [-Wcomment] ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: /* 3. Updated and fixed all of the problems associated with my previous'/*' within block comment [-Wcomment] ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h/* passes all test cases on my systems.: 47^:1 : warning./common.h: /* guessing code. The code no longer uses OPENTYPE to specify the type of:'/*' within block comment [-Wcomment] 31^ :1:/*./common.h : ^122warning: : 1./common.h'/*' within block comment [-Wcomment]:: 48warning:: 1'/*' within block comment [-Wcomment]: 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 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ /* Revision 1.14 2002/12/22 17:01:14 evaleev ./common.h^: 123:1:./common.h :warning34: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: 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: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.'/*' within block comment [-Wcomment] ^ /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:./common.h35::152:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^^ ./common.h./common.h::53125::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* Revision 1.13 2002/11/24 22:52:17 crawdad./common.h :^54 :1: ./common.hwarning:: 37'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons./* Revision 1.10 2001/06/29 20:39:27 evaleev ^^ ./common.h./common.h::12655::11:: warningwarning: /* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ^ /* ./common.h^: 38:./common.h1::127 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* /* Modified cscf to use libpsio to store supermatrix files.^ ^ ./common.h:./common.h40::561::1 :warning /* Revision 1.7 1999/11/02 18:10:12 evaleev: warning'/*' within block comment [-Wcomment]^: '/*' within block comment [-Wcomment] ./common.h:/*128 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]57 :1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: '/*' within block comment [-Wcomment]^ ./common.h/*: /* Revision 1.9 2001/01/04 14:13:34 sbrown^41 :^./common.h :1130:./common.h: 1:warning58:: :'/*' within block comment [-Wcomment]warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ /* Revision 1.6 1999/10/22 19:47:17 evaleev ./common.h^ :42:./common.h1::131 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already/* -TDC ^^ ./common.h./common.h::5943::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: 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 1.12.2.1 2002/11/23 21:15:16 crawdad ^ /* assigned to something else so I changed all references of it to scf_conv. ./common.h^: 45:./common.h1::60 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^/* ^ ./common.h:./common.h134::611::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ /* -TDC./common.h: 62^: 1: ./common.hwarning:: 47'/*' within block comment [-Wcomment]: 1/* Changed the default symmetric orthogonalization to the canonical: ^warning : '/*' within block comment [-Wcomment] ./common.h:135:/*1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:48:1: 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 1.12 2002/04/03 02:06:01 janssen ^ ./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] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.^ ^ ./common.h./common.h::5266::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1:/* libciomr.h -> libciomr/libciomr.h warning : ^'/*' within block comment [-Wcomment] ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.6 2000/08/23 17:15:16 sbrown ./common.h^: 54:./common.h1::68 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: /* Revision 1.10 2001/06/29 20:39:27 evaleevwarning: '/*' within block comment [-Wcomment]^ ./common.h:55:1: 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] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: ^warning : '/*' within block comment [-Wcomment] ./common.h:140:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :57:/* end the calculation as well as do the consistency check on the integrated1 :^ warning: '/*' within block comment [-Wcomment]./common.h :70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.9 2001/01/04 14:13:34 sbrown72 :^1 : warning: ./common.h:'/*' within block comment [-Wcomment]/* and a whole bunch of other codes has to be fixed to work with such basis sets.58 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]141 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ /* Fixed the problem with iconv: The new versions of linux had iconv already./common.h :143^: 1: ./common.hwarning:: 59'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case./* assigned to something else so I changed all references of it to scf_conv. ^ ^ ./common.h:./common.h75:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.:60 1:^: 1 ./common.hwarning:: : '/*' within block comment [-Wcomment]144warning: 1: :'/*' within block comment [-Wcomment] /*warning : ^'/*' within block comment [-Wcomment] /*./common.h /*:^76 ^: 1:./common.h./common.h ::145warning:61: 1:'/*' within block comment [-Wcomment]1 :: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77/* Revision 1.8 2000/12/05 19:40:02 sbrown: 1^/* Revision 1.3 1999/08/11 18:39:03 evaleev: ^warning : '/*' within block comment [-Wcomment]./common.h./common.h ::14662::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: /* Added some checks on the lowest eigenvalue of the overlap matrix.warning : ^'/*' within block comment [-Wcomment] ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).'/*' within block comment [-Wcomment] ^ ./common.h:78:1: warning: /* Revision 1.2 1999/07/24 18:13:49 crawdad'/*' within block comment [-Wcomment] ^ /*./common.h :^149 :1./common.h:: 79warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT./* ^^ ./common.h/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.: 81./common.h^:: 166:./common.h :warning:1: 150'/*' within block comment [-Wcomment]:: 1 :warning : /*warning : ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h:82:1/*: ^/* -Danielwarning : ^'/*' within block comment [-Wcomment] ./common.h:./common.h67:151::11: :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global./common.h :^68 :1: ./common.hwarning:: 83'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ /* Added portions to separate out the correlation and exchange energy at the ^./common.h :84:1./common.h: :warning69: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1/* end the calculation as well as do the consistency check on the integrated: ^warning : '/*' within block comment [-Wcomment] ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: 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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ /* calculations. Only done for the RHF case. ./common.h^: 89:1:./common.h :warning75: :'/*' within block comment [-Wcomment]1 In file included from : warning/*uhf_iter.cc: :^'/*' within block comment [-Wcomment] 97 : ./common.h./common.h:/*90: :^10 1::./common.h 1:warning76:: : '/*' within block comment [-Wcomment]1warning :: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1/* Revision 1.4 2000/06/22 22:14:58 evaleev: warning: '/*' within block comment [-Wcomment] ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). /* Revision 1.16 2004/05/03 04:32:40 crawdad^ ^ ./common.h:78:1: warning: ./common.h'/*' within block comment [-Wcomment] :11:1/*: ^warning : /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)'/*' within block comment [-Wcomment]./common.h : ^79: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* /* Major mods based on merge with stable psi-3-2-1 release. Note that this^ ^ ./common.h:81:1: ./common.hwarning:: 12'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:82/* OH and in case your wondering who localpsi is, it is the superuser on my pc:1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: /* version has not been fully tested and some scf-optn test cases do not run'/*' within block comment [-Wcomment] ^ /* ^./common.h :13./common.h::1102::/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global 1warning^: : warning'/*' within block comment [-Wcomment]: ./common.h '/*' within block comment [-Wcomment]: 83:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: /* correctly beccause of changes in mid-March 2004 to optking.'/*' within block comment [-Wcomment] ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h/* -TDC: 84^: 1:./common.h :warning15: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: 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] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^^ ./common.h:./common.h17::851:: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in/* but avoids problems when accuracy is switched and we have to wipe out density ^ ^ ./common.h:./common.h18::861::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ /* matrices. Also added error message and exit if direct rohf singlet is/* AO basis, to avoid difficulties of transforming between MO and AO bases ./common.h^: 107 ^: 1./common.h:: ./common.h87warning::: 191:'/*' within block comment [-Wcomment]1: :warning : warning'/*' within block comment [-Wcomment]/*: ^'/*' within block comment [-Wcomment] ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h/* when linear dependencies are present.: 88^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 20:1: warning/* Revision 1.8 1999/11/02 23:55:55 localpsi: '/*' within block comment [-Wcomment]^ ./common.h/*/* --Joe Kenny: 109 :^^ 1 :./common.h ./common.hwarning::89: 21'/*' within block comment [-Wcomment]:: 11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:22:/* Revision 1.2 2000/03/28 15:45:31 evaleev./common.h 1^:: 110 :warning1: ./common.h:'/*' within block comment [-Wcomment]: 91 warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ /* ^./common.h :23:./common.h1:: 96warning:: 1:'/*' within block comment [-Wcomment] warning: /* 1. Added the capability to do UHF. All of the features available with the'/*' within block comment [-Wcomment] ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ /* other refrences have been added for UHF../common.h :^97 :1: ./common.hwarning:: /* The backtransformation of the DIIS error vectors to the AO basis was not'/*' within block comment [-Wcomment]113 :1^: warning: '/*' within block comment [-Wcomment] ./common.h:24:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 114:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ /* -TDC and EFV ./common.h^: 98:1./common.h::26 :warning1: :'/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for awarning : /*^ '/*' within block comment [-Wcomment]^ ./common.h./common.h::/*99115: :1^1:: warningwarning: ./common.h: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc /* map) This entailed adding a pointer array right after the header in the SCF^ ^ ./common.h./common.h::116100::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning/* Removing libfile30 from the repository. I believe that all code reference: '/*' within block comment [-Wcomment] ^ ./common.h:/*29 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]102 :1: warning/* section of file30 that pointed to all of the data for the SCF caclulation.: '/*' within block comment [-Wcomment]^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1:/* to the library have also been properly removed. The current version warning: ^'/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h/* incorporated in this code.: 31^: 1: warning./common.h: :'/*' within block comment [-Wcomment]119: 1: warning/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: '/*' within block comment [-Wcomment]/* -TDC ^ ^/* ./common.h^./common.h:: 10432::1./common.h1:: :warning120: '/*' within block comment [-Wcomment]: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ /* in G94 and also fixed restarting so that if you have different wavefuntions,./common.h /* 3. Updated and fixed all of the problems associated with my previous: ^34^ : 1:./common.h warning./common.h::: 105121:'/*' within block comment [-Wcomment]:1 1: :warning warning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^/* guessing code. The code no longer uses OPENTYPE to specify the type of /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.^ ./common.h^:./common.h106 ::1221::./common.h 1warning:: :'/*' within block comment [-Wcomment]35 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^/* ^ /* occupation. The keword REFERENCE and MULTP can now be used to indicate any./common.h./common.h ::108^37: :11:./common.h:: warning123warning: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ /* Merging the gbye-file30 branch into the main trunk. ./common.h^: 109:1: warning./common.h: :'/*' within block comment [-Wcomment] 38:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet/* -TDC ^^ ./common.h./common.h::12439::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: 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] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad /* ROHF calculation) This code was moved to occ_fun.c. The code can also^ ^ ./common.h:41:./common.h1::125 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:112./common.h::142:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons./* -TDC ^^ ./common.h./common.h::126:431::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* ^^ /* other refrences have been added for UHF. ./common.h :^./common.h127 ::144:./common.h ::113warning1:: 1:'/*' within block comment [-Wcomment]: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /*/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ^ ./common.h:130:./common.h1::115 :warning1: :'/*' within block comment [-Wcomment] 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] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ /* ^ ./common.h:131./common.h::148:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: 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] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h/* Finish changes to use new include paths for libraries.:117 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1:/* Revision 1.5 1999/08/17 19:04:13 evaleev warning : ^'/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118/* Revision 1.11 2002/03/25 02:51:57 janssen: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 52:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:/* incorporated in this code.1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:119:1/* libciomr.h -> libciomr/libciomr.h: warning^: '/*' within block comment [-Wcomment] ./common.h:53:/*1 :^ warning: '/*' within block comment [-Wcomment]./common.h :120:1: /*warning : '/*' within block comment [-Wcomment]^ ./common.h:54:1: 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] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:/* 3. Updated and fixed all of the problems associated with my previous1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1/* Modified cscf to use libpsio to store supermatrix files.: ^warning : '/*' within block comment [-Wcomment] ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ /* guessing code. The code no longer uses OPENTYPE to specify the type of ./common.h^: 57:1:./common.h :warning122: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ /* Revision 1.9 2001/01/04 14:13:34 sbrown ./common.h^: 138:1:./common.h :warning58: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1/* Fixed the problem with iconv: The new versions of linux had iconv already: ^warning : '/*' within block comment [-Wcomment] ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT/* assigned to something else so I changed all references of it to scf_conv. ^^ ./common.h:./common.h140::601::1 :warning: '/*' within block comment [-Wcomment]warning: /* ROHF calculation) This code was moved to occ_fun.c. The code can also'/*' within block comment [-Wcomment] ^ /* ./common.h^: 125:1./common.h: :warning61: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ^ ./common.h./common.h::14162::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^/* ^ ./common.h./common.h:126::1421::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^/* Added Unrestricted Kohn-Sham DFT. ^./common.h :127:./common.h1::63 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.4 1999/08/11 19:24:53 evaleev64 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 143:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] In file included from findit_uhf.cc:/* Revision 1.7 2000/10/13 19:51:19 evaleev54 : ^ ./common.h:10./common.h:/* Direct SCF improved1: :^65 :warning1./common.h: ::'/*' within block comment [-Wcomment] 129warning :: 1'/*' within block comment [-Wcomment]: 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 :^130 :1: warning./common.h: :'/*' within block comment [-Wcomment] 144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ /* Revision 1.3 1999/08/11 18:39:03 evaleev ./common.h^: 66:1:./common.h :warning146: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ./common.h^: 12:1./common.h:: 132warning:: 1'/*' within block comment [-Wcomment]: warning: /* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment] ^ /* Added some checks on the lowest eigenvalue of the overlap matrix. /*^./common.h :^68 ./common.h::./common.h1147:: :warning1331: ::'/*' within block comment [-Wcomment]1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ /* Added portions to separate out the correlation and exchange energy at the ^./common.h :149:1./common.h:: warning69: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1:/* Changed the default symmetric orthogonalization to the canonical warning^: '/*' within block comment [-Wcomment] ./common.h:135:1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. /*/* end the calculation as well as do the consistency check on the integrated^ ^ ^ ./common.h./common.h::./common.h15016:::7011:: :warning1 : :warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:/* density.151 :/* orthogonalization. Now, if near-linear dependencies in the basis are found,^1 ^: warning./common.h: ./common.h:'/*' within block comment [-Wcomment]:71 136::11:/*: warningwarning^: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ /*./common.h :^17 :1:./common.h :warning: 72'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ^ ./common.h:73./common.h::1137: :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 74^: 1: ./common.hwarning:: 138'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present./* ^^ ./common.h./common.h::7620::11/* longer a square matrix. Had to rework some routines in libfile30, and add some.:: ^warningwarning : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h:139:/*1 :^ warning : '/*' within block comment [-Wcomment] ./common.h:21:1: 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 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: 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/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).: 142^: 1: warning./common.h: :'/*' within block comment [-Wcomment]78 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning/* Revision 1.4 1999/08/11 19:24:53 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h/* mathematically right.: 80^: 1: warning./common.h: :25'/*' within block comment [-Wcomment]:1 : warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /*/* -TDC and EFV ^^ ./common.h./common.h::2682::11:: warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: 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 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global warning: ^'/*' within block comment [-Wcomment] ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of29 :^1 :/* Added some checks on the lowest eigenvalue of the overlap matrix. warning./common.h : :^'/*' within block comment [-Wcomment]84 : 1:./common.h warning:: 147:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version /* Revision 1.2 1999/07/24 18:13:49 crawdad^ ^ ./common.h:30:./common.h1::/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,149 : warning1^:: '/*' within block comment [-Wcomment] warning : ./common.h'/*' within block comment [-Wcomment]:85 :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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. /* ^^ ./common.h/* but avoids problems when accuracy is switched and we have to wipe out density./common.h: 150:^:33 1::1 ./common.h:warning :warning: 86'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* 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:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:35/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 90:1: /*warning ^: '/*' within block comment [-Wcomment] ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: 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] /* 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] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ /* ^ ./common.h:97./common.h::140:: 1warning:: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: 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] /* 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] /* 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 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: 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] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47/* Revision 1.9 1999/11/04 19:24:28 localpsi: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 103:1:/* 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:/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix warning^: '/*' within block comment [-Wcomment] ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: /* in G94 and also fixed restarting so that if you have different wavefuntions,warning: '/*' within block comment [-Wcomment]^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning/* libciomr.h -> libciomr/libciomr.h: '/*' within block comment [-Wcomment]^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: 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 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: 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] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: 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] /* 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] /* 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] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^/* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:./common.h116::631::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ /* section of file30 that pointed to all of the data for the SCF caclulation../common.h :65^: 1: warning: '/*' within block comment [-Wcomment]./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] /* 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] /* incorporated in this code. /*^ ^ ./common.h:./common.h119:67::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ /* density. ^ ./common.h:./common.h123::711::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: 1^: warning: '/*' within block comment [-Wcomment]./common.h :124:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^^ ./common.h:74./common.h::1:125 :warning1: :'/*' 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:/* guess at any multplicity in a highspin case, provided enough electrons.76 :1^: warning: '/*' within block comment [-Wcomment]./common.h :126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: 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] /* 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/* Revision 1.3 2000/06/02 13:32:14 kenny: ^warning : '/*' within block comment [-Wcomment] ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: /* Revision 1.5 1999/08/17 19:04:13 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^^ ./common.h./common.h::13583::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of /* orthogonalization. Now, if near-linear dependencies in the basis are found,^ ^ ./common.h:84./common.h::1136:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^ ^ ./common.h:./common.h85::1137:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1/* matrices. Also added error message and exit if direct rohf singlet is: ^warning : '/*' within block comment [-Wcomment] ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ./common.h^: 89:1:./common.h :warning140: :'/*' within block comment [-Wcomment]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] /* 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:In file included from 142:1occ_fun.cc:: warning: '/*' within block comment [-Wcomment] 18: ./common.h:10/* Increased the MAX_BASIS and MAXIOFF to 4096: 1^: warning./common.h: :92'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: /* Revision 1.4 1999/08/11 19:24:53 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi/* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ^ ./common.h:97:1:./common.h :warning11: :'/*' within block comment [-Wcomment]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] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:98:1./common.h::/* Revision 1.3 1999/08/11 18:39:03 evaleev 12 :warning1^: : '/*' within block comment [-Wcomment] warning: ./common.h'/*' within block comment [-Wcomment]:/* 146^: 1: ./common.hwarning:: 99'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^/* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:13./common.h:1::147 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:14:./common.h1::149 :1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ /* -TDC ^ ./common.h./common.h::15100::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:150:/*1: ^warning : '/*' within block comment [-Wcomment]./common.h /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: 102^: 1: warning./common.h: :/* -Daniel17'/*' within block comment [-Wcomment] : ^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] In file included from dmatuhf.cc:75/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: ./common.h^: 10:1./common.h:: 104:warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning/* when linear dependencies are present.: '/*' within block comment [-Wcomment]^ ./common.h:20:1: /* in G94 and also fixed restarting so that if you have different wavefuntions,warning : ^'/*' within block comment [-Wcomment] ./common.h:/*105 :^1 : ./common.hwarning:: 21'/*' within block comment [-Wcomment]: 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] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: 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] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ /* wavefunctions are different, it will guess again../common.h :^23 :1:./common.h :warning107: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: 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: /* Revision 1.8 1999/11/02 23:55:55 localpsiwarning : ^/* The backtransformation of the DIIS error vectors to the AO basis was not'/*' within block comment [-Wcomment] ^ ./common.h:/*109./common.h ::^1 24:: ./common.h1warning::: 16'/*' within block comment [-Wcomment]:warning 1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ /* -TDC and EFV ./common.h^: 17:/* Shawn Brown - (11/2/99) Modified to the code in a few major ways../common.h1 ::26^:1 :warning : warning./common.h'/*' within block comment [-Wcomment]:: 110 '/*' within block comment [-Wcomment]: 1: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h/*: 27^ :1:./common.h :warning111: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in/* Revision 1.15 2003/08/17 22:57:37 crawdad ^^ ./common.h:./common.h^:18 28::11:: warningwarning: : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] :68:1: warning: '/*' within block comment [-Wcomment]/* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF./* AO basis, to avoid difficulties of transforming between MO and AO bases ^^ /* Removing libfile30 from the repository. I believe that all code reference./common.h./common.h ::11319^:: 11/* Added portions to separate out the correlation and exchange energy at the:./common.h :: warning29: '/*' within block comment [-Wcomment]^:warning1 : : warning'/*' within block comment [-Wcomment]: ./common.h'/*' within block comment [-Wcomment]: /*69 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]114 :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] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a warning^: '/*' within block comment [-Wcomment] ./common.h:115:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad1 :^ warning: '/*' within block comment [-Wcomment]/* density../common.h :^22/* passes all test cases on my systems.: 1 :./common.h^: 71 warning:: 1'/*' within block comment [-Wcomment]:./common.h :warning31: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:72:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: /* Revision 1.5 2000/07/10 18:03:30 sbrown '/*' within block comment [-Wcomment] ^ ^ ./common.h./common.h::2373::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: /* Enabling cscf to send over just the occupied SCF eigenvector for DFT'/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not^ ^ ./common.h:./common.h74::241::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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] /* mathematically right. /*^ ^ ./common.h:./common.h25::361::1 :warning : warning/* calculations. Only done for the RHF case.'/*' within block comment [-Wcomment]: /* Functions were added to libfile30 to account for this and they are ^'/*' within block comment [-Wcomment] ^ ./common.h:75./common.h::1118:/* -TDC and EFV: 1warning:^ : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]./common.h :26/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]:/* Revision 1.13 2002/11/24 22:52:17 crawdad 76 :^1 /*: ^warning : ./common.h/* incorporated in this code.'/*' within block comment [-Wcomment] ./common.h:^:37 :271::./common.h 1:warning:119: :'/*' within block comment [-Wcomment]1warning :: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.4 2000/06/22 22:14:58 evaleev120 :1^: warning: ./common.h'/*' within block comment [-Wcomment]: 77:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ /* Revision 1.15 2003/08/17 22:57:37 crawdad./common.h :^38 :1:./common.h :warning: 28'/*' within block comment [-Wcomment]: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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^/* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:41./common.h::129:: 1warning:: 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). ^ /* guessing code. The code no longer uses OPENTYPE to specify the type of ^./common.h :78:./common.h1/* Removal of mxcoef stuff for chkpt runs.::122 : 1^warning :: '/*' within block comment [-Wcomment]./common.hwarning :: 42'/*' within block comment [-Wcomment]: 1/*: ^warning /* to the library have also been properly removed. The current version: '/*' within block comment [-Wcomment]./common.h ^: 79:1:./common.h :warning/* -TDC30: :^'/*' within block comment [-Wcomment]1 : ./common.hwarning:: 43'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ /* passes all test cases on my systems./* occupation. The keword REFERENCE and MULTP can now be used to indicate any ./common.h :^80^: 1: ./common.hwarning:./common.h31: ::'/*' within block comment [-Wcomment]1123 :: 1warning:: /*'/*' within block comment [-Wcomment] ^warning/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad : '/*' within block comment [-Wcomment]^./common.h :/* -TDC81 ./common.h:^:145 :: ./common.h1:warning:32: :'/*' within block comment [-Wcomment]warning1: :'/*' within block comment [-Wcomment] warning/*: '/*' within block comment [-Wcomment]^ ./common.h:82/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]33 :1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:46:./common.h1::124 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC/* Revision 1.14 2002/12/22 17:01:14 evaleev ^^ ./common.h./common.h::4734::11:: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few globalwarningwarning : : ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h/*: 83^: 1: ./common.hwarning:: 48'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:35:./common.h1:: 84warning:1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:36:1: warning: /* guess at any multplicity in a highspin case, provided enough electrons.'/*' within block comment [-Wcomment] ^ ./common.h:126:/* Finish changes to use new include paths for libraries.1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:50:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:127:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:/* Revision 1.13 2002/11/24 22:52:17 crawdad51 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 37:/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1: ^warning : '/*' within block comment [-Wcomment] ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1/* Revision 1.11 2002/03/25 02:51:57 janssen: ^warning : '/*' within block comment [-Wcomment] ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:/* -TDC1: ^warning : '/*' within block comment [-Wcomment] ./common.h:39/* but avoids problems when accuracy is switched and we have to wipe out density:/*/* libciomr.h -> libciomr/libciomr.h 1^ :^ ./common.h^: 86warning :: ./common.h1'/*' within block comment [-Wcomment]:./common.h: 130 ::53warning:/*1 : 1::^'/*' within block comment [-Wcomment] warningwarning: : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] : 40:1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:/* matrices. Also added error message and exit if direct rohf singlet is131: 1:^/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad warning : ^ '/*' within block comment [-Wcomment]./common.h /* Revision 1.10 2001/06/29 20:39:27 evaleev:./common.h87 ::41^:1 1:: ./common.hwarningwarning:: : 55'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ /* Removal of mxcoef stuff for chkpt runs./* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ./common.h :^88^ : 1:./common.h :warning132./common.h:: :1'/*' within block comment [-Wcomment]: 42warning:: /* Modified cscf to use libpsio to store supermatrix files.'/*' within block comment [-Wcomment]1 :^ warning/*: ./common.h /* --Joe Kenny^'/*' within block comment [-Wcomment] : 56^./common.h ::1133:./common.h:: 89/* -TDC1 :warning :^warning: 1 : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]./common.h : 43:warning1/*: : '/*' within block comment [-Wcomment] ^ warning : '/*' within block comment [-Wcomment]./common.h :/*57 :/*1^ : ^ warning./common.h: ./common.h:'/*' within block comment [-Wcomment]:90 44::11:: /* Revision 1.5 1999/08/17 19:04:13 evaleevwarningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad./common.h :^91 :1:./common.h: 45warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* Minor fixes related to libchkpt conversion../common.h/* Fixed the problem with iconv: The new versions of linux had iconv already : ^92^ : 1./common.h:./common.h: :46warning59:: :1'/*' within block comment [-Wcomment]:1 :warning : warning'/*' within block comment [-Wcomment]: /*'/*' within block comment [-Wcomment] ^ ./common.h/* -TDC: 96^: 1: ./common.hwarning:/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 47 :'/*' within block comment [-Wcomment]1^: warning: '/*' within block comment [-Wcomment]./common.h :136:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :48:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv./* Revision 1.10 1999/11/11 21:15:13 localpsi ^^ ./common.h./common.h::9760::11:: warning/* Revision 1.12 2002/04/03 02:06:01 janssen: warning'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment] ./common.h/*: 49^: 1: ./common.hwarning:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 61 '/*' within block comment [-Wcomment]:^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 137:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ /* Revision 1.8 2000/12/05 19:40:02 sbrown./common.h :^98/* Finish changes to use new include paths for libraries. : 1^: ./common.h :./common.hwarning:6250: ::'/*' within block comment [-Wcomment]11 :: warning/*warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^./common.h :/*99 ./common.h::^1381 ::1 ./common.h:warning:: '/*' within block comment [-Wcomment]51warning : :'/*' within block comment [-Wcomment]1 : warning/* Added Unrestricted Kohn-Sham DFT.: '/*' within block comment [-Wcomment] ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: 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: /* longer a square matrix. Had to rework some routines in libfile30, and add some.warning /* Revision 1.7 2000/10/13 19:51:19 evaleev: ^'/*' within block comment [-Wcomment] ^ ./common.h:139./common.h::165/* libciomr.h -> libciomr/libciomr.h:: 1 ^:warning : '/*' within block comment [-Wcomment]warning : ./common.h'/*' within block comment [-Wcomment]: 53:1:/* that contains my psi files. warning^: '/*' within block comment [-Wcomment] ./common.h:101:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 54:1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:55:./common.h1::140/* Revision 1.9 1999/11/04 19:24:28 localpsi :^warning 1/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: :./common.h '/*' within block comment [-Wcomment]warning^: : 103'/*' within block comment [-Wcomment]: ./common.h1:: 66warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] In file included from /*init_uhf.cc :^ ./common.h15:: 57:./common.h1::10 :warning1: :'/*' within block comment [-Wcomment] warning/* and a whole bunch of other codes has to be fixed to work with such basis sets.: /* Revision 1.6 2000/08/23 17:15:16 sbrown '/*' within block comment [-Wcomment] ^ ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ./common.h./common.h^:: 14168::./common.h11::: 104 warning:warning: : /* Revision 1.9 2001/01/04 14:13:34 sbrown1 '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment]: warning./common.h/*: :^'/*' within block comment [-Wcomment]58 : 1: ./common.hwarning:: 142'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment]/* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ /* Revision 1.4 1999/08/11 19:24:53 evaleev ./common.h^: 69:1/* in G94 and also fixed restarting so that if you have different wavefuntions,:./common.h :warning143^: /* Fixed the problem with iconv: The new versions of linux had iconv already: '/*' within block comment [-Wcomment]^./common.h :1105 :: 1./common.h:warning :: warning/* Major mods based on merge with stable psi-3-2-1 release. Note that this59'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]1^ : warning./common.h: :'/*' within block comment [-Wcomment]12 :1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1/* density.: /* assigned to something else so I changed all references of it to scf_conv. ^ warning/* version has not been fully tested and some scf-optn test cases do not run: ^ '/*' within block comment [-Wcomment]./common.h^: ./common.h/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. 71: :./common.h160^::: 131: :1 In file included from ./common.hwarning:: warningcmatsplit.cc:: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:144warning : : 171/*'/*' within block comment [-Wcomment]: :./common.h/* /* wavefunctions are different, it will guess again. : ^^warning^10 : :./common.h1./common.h:'/*' within block comment [-Wcomment]./common.h:: :10761warning:: 172::/*'/*' within block comment [-Wcomment]: 1 :1warning: ^: warningwarning'/*' within block comment [-Wcomment]: /* correctly beccause of changes in mid-March 2004 to optking../common.h: '/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] ^145 :1./common.h::/*14 : warning1: ^:'/*' within block comment [-Wcomment] warning./common.h: :'/*' within block comment [-Wcomment]108 :/* Revision 1.8 2000/12/05 19:40:02 sbrown 1:^ /* -TDC/* Revision 1.16 2004/05/03 04:32:40 crawdadwarning : ./common.h :^'/*' within block comment [-Wcomment] ^62/* Revision 1.5 2000/07/10 18:03:30 sbrown ./common.h:: 115./common.h^:: 1:: ./common.h11warningwarning::: : 731/* Revision 1.3 1999/08/11 18:39:03 evaleev'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :: 1 : warning^warning: /*'/*' within block comment [-Wcomment]/* Revision 1.8 1999/11/02 23:55:55 localpsi : '/*' within block comment [-Wcomment]^./common.h^ :146./common.h:./common.h/* Added Unrestricted Kohn-Sham DFT.:1 16::^ :1091 :warning:1 ./common.h:: warning: 63'/*' within block comment [-Wcomment]:: warning1'/*' within block comment [-Wcomment]:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT warning^: '/*' within block comment [-Wcomment] ./common.h:74:1/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: ^warning : '/*' within block comment [-Wcomment] ./common.h:17:1: warning: /* Revision 1.7 2000/10/13 19:51:19 evaleev'/*' within block comment [-Wcomment]/* Added some checks on the lowest eigenvalue of the overlap matrix. /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^^ ^ ./common.h:./common.h65./common.h:::1101147:::1 :1 warning:warning: '/*' within block comment [-Wcomment]: warning/* calculations. Only done for the RHF case.: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ /* ^/*^ ./common.h^: 75./common.h: ./common.h:1:13::./common.h111/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in 1::148 :warning^: :1 1 '/*' within block comment [-Wcomment]:warning: ./common.h : :warning18: '/*' within block comment [-Wcomment]/*warning:'/*' within block comment [-Wcomment] : 1 : ^'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] ./common.h:76:1: 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 1.2 1999/07/24 18:13:49 crawdad ^/* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:149./common.h::/* Revision 1.4 2000/06/22 22:14:58 evaleev114 ::^ /* 1. Added the capability to do UHF. All of the features available with the1warning: ./common.h: :'/*' within block comment [-Wcomment]77^warning : :'/*' within block comment [-Wcomment] 1 :/* AO basis, to avoid difficulties of transforming between MO and AO bases./common.h :^112 warning/* Revision 1.6 2000/08/23 17:15:16 sbrown/* -TDC:: ./common.h 1^'/*' within block comment [-Wcomment] :^: ./common.h19./common.h :::warning68115: :'/*' within block comment [-Wcomment]::1 1warning:: : '/*' within block comment [-Wcomment] warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. /* other refrences have been added for UHF.^ ^ /* when linear dependencies are present../common.h :./common.h150^::113 1::1./common.h ::warning20 : :warning'/*' within block comment [-Wcomment]1: '/*' within block comment [-Wcomment]/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev : /* Added portions to separate out the correlation and exchange energy at thewarning/*^ : ^^'/*' within block comment [-Wcomment] ./common.h /* -Daniel :./common.h17 :./common.h1:/*69^:: :114 ^1 :warning./common.h./common.h:: 1: :15121warning::'/*' within block comment [-Wcomment]1:: 1 '/*' within block comment [-Wcomment] :warning: : warning'/*' within block comment [-Wcomment]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 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in22/* end the calculation as well as do the consistency check on the integrated: 1^^: warning: ./common.h'/*' within block comment [-Wcomment]/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ./common.h: :^7018 ::1./common.h1::/* Revision 1.3 2000/06/02 13:32:14 kenny :warning115 : : warning'/*' within block comment [-Wcomment]1 ^: : '/*' within block comment [-Wcomment]warning : ./common.h'/*' within block comment [-Wcomment]: 80:1: warning: '/*' within block comment [-Wcomment] /* density. ^/* ^./common.h :71:./common.h1:81:: 1warning:: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.'/*' within block comment [-Wcomment]warning : ^'/*' within block comment [-Wcomment] /*./common.h :^23 :/*./common.h1 ::^72 warning:: 1'/*' within block comment [-Wcomment]:./common.h :warning82: :'/*' within block comment [-Wcomment]1 /* AO basis, to avoid difficulties of transforming between MO and AO bases: ^warning : '/*' within block comment [-Wcomment] ./common.h:19:1: /* map) This entailed adding a pointer array right after the header in the SCFwarning : ^'/*' within block comment [-Wcomment] ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: /* when linear dependencies are present.'/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not^ ^ ./common.h:./common.h20::241::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global /*^ ^ ./common.h./common.h:/* section of file30 that pointed to all of the data for the SCF caclulation.:8321 :^: 11:./common.h:: 117warning:warning: 1/* mathematically right.: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: ^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFTwarning ./common.h: ^: '/*' within block comment [-Wcomment]25 ./common.h::174:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ /* ./common.h^ :22:./common.h1:/* calculations. Only done for the RHF case.: 27 ^:warning1 : :./common.h /* Functions were added to libfile30 to account for this and they are'/*' within block comment [-Wcomment]warning: /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 75^ :'/*' within block comment [-Wcomment] 1^:./common.h : 118warning:./common.h1::: 84'/*' within block comment [-Wcomment]warning :: 1'/*' within block comment [-Wcomment]/*: warning^: '/*' within block comment [-Wcomment] ./common.h:76:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code./* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^^ ./common.h./common.h::11923::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: /* Revision 1.4 2000/06/22 22:14:58 evaleevwarning : ^ '/*' within block comment [-Wcomment] ./common.h:77:1: 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] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:/* to the library have also been properly removed. The current version1 /* -TDC and EFV: ^ ^warning ./common.h: :'/*' within block comment [-Wcomment]./common.h30 ::261::1 :warning : warning'/*' within block comment [-Wcomment]: /* guessing code. The code no longer uses OPENTYPE to specify the type of'/*' 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 : ^122 :1./common.h:./common.h:: 7827warning:: :'/*' within block comment [-Wcomment]11 :: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ /* ./common.h^: 31:1./common.h:: 79warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is/* -TDC ^^ ./common.h./common.h::3287::11:: warning: warning'/*' within block comment [-Wcomment]: /* Revision 1.15 2003/08/17 22:57:37 crawdad'/*' within block comment [-Wcomment] /*^ /* Revision 1.3 2000/06/02 13:32:14 kenny^ ^./common.h ./common.h::/* occupation. The keword REFERENCE and MULTP can now be used to indicate any33./common.h:28 :180:^1:: :1warning:./common.h :warning: '/*' within block comment [-Wcomment]123: : warning'/*' within block comment [-Wcomment]1 : :'/*' within block comment [-Wcomment] /* attempted since it doesn't work. warning : ^'/*' within block comment [-Wcomment] /* ^./common.h :88:./common.h1::81 :1warning:: '/*' within block comment [-Wcomment]warning : /* Revision 1.14 2002/12/22 17:01:14 evaleev'/*' within block comment [-Wcomment] ^ ./common.h/*: 34^: 1:./common.h :warning82: :'/*' within block comment [-Wcomment]1 /* --Joe Kenny: ^warning : '/*' within block comment [-Wcomment] ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^/* ^ ./common.h:./common.h29::901/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: :1^ :warning : warning./common.h'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]124 :1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:83./common.h::135:: 1warning:/* Revision 1.2 2000/03/28 15:45:31 evaleev : '/*' within block comment [-Wcomment]warning^: '/*' within block comment [-Wcomment] ./common.h:/*91 :^1 :/* to the library have also been properly removed. The current version ./common.h^warning :: 36./common.h'/*' within block comment [-Wcomment]/* ROHF calculation) This code was moved to occ_fun.c. The code can also:: 1^30:: 1warning./common.h:: :'/*' within block comment [-Wcomment]125warning :: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning/* Increased the MAX_BASIS and MAXIOFF to 4096: '/*' within block comment [-Wcomment]^ /* passes all test cases on my systems../common.h :/* Revision 1.13 2002/11/24 22:52:17 crawdad92^ : ^1 :./common.h :warning./common.h31: ::'/*' within block comment [-Wcomment]1 37:: 1warning:/* /* guess at any multplicity in a highspin case, provided enough electrons.: warning'/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment]^ ./common.h:./common.h126::1/* -TDC96 ::^ 1 warning:: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ./common.h'/*' within block comment [-Wcomment]warning^: 32: '/*' within block comment [-Wcomment]:/*1./common.h :: ^85warning :: ./common.h1'/*' within block comment [-Wcomment]:: 127 :/* Merging the gbye-file30 branch into the main trunk./* warning 1^: ^: '/*' within block comment [-Wcomment] ./common.h./common.h:: warning3338: ::1'/*' within block comment [-Wcomment]:1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ /* -TDC./common.h :97^: 1:./common.h :warning39: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^/* ^ ./common.h:./common.h/* Revision 1.14 2002/12/22 17:01:14 evaleev:128 :40^1:: /* but avoids problems when accuracy is switched and we have to wipe out density1warning: ./common.h: ^ :'/*' within block comment [-Wcomment]34 warning : ./common.h:'/*' within block comment [-Wcomment]:1 86::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ./common.h^: 130:1./common.h::/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad 98warning^: : 1'/*' within block comment [-Wcomment]./common.h ::41 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is /*^ ^ ./common.h:./common.h87::199:: 1/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.warning: : ^'/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* Revision 1.6 1999/10/22 19:47:17 evaleev ./common.h^: 35:1./common.h:: 131/* Removal of mxcoef stuff for chkpt runs.:warning 1: ^:'/*' within block comment [-Wcomment] warning: ./common.h'/*' within block comment [-Wcomment]:/* 42 :^1 : warning/* attempted since it doesn't work.: ./common.h^'/*' within block comment [-Wcomment]: 36:1./common.h:: 88/* -TDCwarning :: 1^'/*' within block comment [-Wcomment]: ./common.h:warning43: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* --Joe Kenny44 :^1 : ./common.hwarning:: 89'/*' within block comment [-Wcomment]: 1: /* OH and in case your wondering who localpsi is, it is the superuser on my pcwarning /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: ^'/*' within block comment [-Wcomment]^ ./common.h:./common.h/*/* Revision 1.13 2002/11/24 22:52:17 crawdad 100^: : 1132:: ^./common.h 1warning:./common.h:: 90warning:'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]371/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: : warning1: /*^ :^'/*' within block comment [-Wcomment] warning./common.h: ./common.h:'/*' within block comment [-Wcomment]:45 133::11:: warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.2 2000/03/28 15:45:31 evaleev./common.h ^: 102:1:./common.h :warning91: :/* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion.1 ^/* Revision 1.5 1999/08/17 19:04:13 evaleev:^ warning./common.h^./common.h: ::'/*' within block comment [-Wcomment]38 46./common.h:::11134:: : 1warningwarning:: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC /* -TDC^ ^ ./common.h:./common.h39:/* Revision 1.9 1999/11/04 19:24:28 localpsi: 47^/* Increased the MAX_BASIS and MAXIOFF to 40961: :^1 :./common.hwarning : warning:'/*' within block comment [-Wcomment]: ./common.h103: 92'/*' within block comment [-Wcomment]: :1/*1/*: : ^warning^warning : ./common.h: /* Changed the default symmetric orthogonalization to the canonical'/*' within block comment [-Wcomment]./common.h:'/*' within block comment [-Wcomment] ^:4840 /* : :^11./common.h :: :./common.h135 :warning:warning1: : 96:'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^./common.h :49:./common.h1/* Revision 1.10 1999/11/11 21:15:13 localpsi:/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix :^41 ^: 1warning./common.h: :'/*' within block comment [-Wcomment]: 97./common.h warning::/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 1041 :^'/*' within block comment [-Wcomment] : ./common.h1warning::: '/*' within block comment [-Wcomment]136warning :: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs./* Finish changes to use new include paths for libraries. ^^ ./common.h./common.h::5042::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h/* -TDC: 51^: 1: /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)./common.hwarning /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: : ^^43'/*' within block comment [-Wcomment] :/* in G94 and also fixed restarting so that if you have different wavefuntions,./common.h1:./common.h :137 ::^1warning98: '/*' within block comment [-Wcomment]:: 1./common.hwarning:/*: : '/*' within block comment [-Wcomment]^105warning :: 1'/*' within block comment [-Wcomment]./common.h:/* Revision 1.11 2002/03/25 02:51:57 janssen : 44warning/*^: : ^'/*' within block comment [-Wcomment]1./common.h : ./common.h:: 9952:warning1:: :1'/*' within block comment [-Wcomment]: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: /* libciomr.h -> libciomr/libciomr.h'/*' within block comment [-Wcomment] ^ ./common.h/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: 53^: 1: ./common.hwarning:: 45'/*' within block comment [-Wcomment]: /* everything works. Also if you specify no DOCC and SOCC and restart, if the1 : ^warning/*: /* OH and in case your wondering who localpsi is, it is the superuser on my pc '/*' within block comment [-Wcomment] ^ ./common.h^ : ./common.h106:./common.h:54:1:100:1: 1::warning warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:/* Minor fixes related to libchkpt conversion.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :46:1:/* that contains my psi files. warning^: '/*' within block comment [-Wcomment] ./common.h:101:1: /* Revision 1.10 2001/06/29 20:39:27 evaleevwarning : /* -TDC'/*' within block comment [-Wcomment]^ ^/* wavefunctions are different, it will guess again. /*./common.h :^55./common.h^ :: 147./common.h::./common.h:1 ::107102warning: :: 11:warning '/*' within block comment [-Wcomment]warning:: : '/*' within block comment [-Wcomment]warning/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT'/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment] /* ./common.h^: 140:1./common.h/*:: 48 :^1warning : :'/*' within block comment [-Wcomment] warning: ./common.h'/*' within block comment [-Wcomment]: 108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi /* Modified cscf to use libpsio to store supermatrix files.^ ^ ./common.h:./common.h103::561::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.12 2002/04/03 02:06:01 janssen: 57/* Revision 1.8 1999/11/02 23:55:55 localpsi^ : 1^: ./common.hwarning:./common.h: :49'/*' within block comment [-Wcomment]109/* and a whole bunch of other codes has to be fixed to work with such basis sets.: ^: 11:./common.h: : warning141warning: :: '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: warning^: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown./common.h :^104 :1:./common.h :warning58: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. /* Revision 1.4 1999/08/11 19:24:53 evaleev^ /* ^^ ./common.h:./common.h./common.h110::51::14311::1: : warning warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1:/* in G94 and also fixed restarting so that if you have different wavefuntions, /* Fixed the problem with iconv: The new versions of linux had iconv already warning ^: ^ '/*' within block comment [-Wcomment]./common.h :./common.h105::591::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^^ ./common.h./common.h::53144:/* 1. Added the capability to do UHF. All of the features available with the:1 1:^: /* assigned to something else so I changed all references of it to scf_conv. warning/* everything works. Also if you specify no DOCC and SOCC and restart, if the warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ ./common.h^ :/*112./common.h./common.h:/* ::1061:^^ 601 :::./common.h./common.h 1 ::145warningwarning:54 :warning: : : :1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1: : warningwarning: : '/*' within block comment [-Wcomment]/* '/*' within block comment [-Wcomment] ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:/* wavefunctions are different, it will guess again./* Revision 1.3 1999/08/11 18:39:03 evaleev113 : /* Revision 1.10 2001/06/29 20:39:27 evaleev^1^ : ^ /* Revision 1.8 2000/12/05 19:40:02 sbrownwarning./common.h ./common.h: :^:146./common.h'/*' within block comment [-Wcomment] 107 :::./common.h11/*:55:: warning :warning62: :^: 1'/*' within block comment [-Wcomment]:1 :'/*' within block comment [-Wcomment] warning ./common.h: warning/*: '/*' within block comment [-Wcomment]: 114'/*' within block comment [-Wcomment]^ : 1: ./common.hwarning:: 108'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ /* ^./common.h :/* Modified cscf to use libpsio to store supermatrix files.147 :./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi^1 : :./common.h64^ :: 1warning56: ./common.h::'/*' within block comment [-Wcomment]1: :109warning: 1: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a/*warning : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ ^ warning /*: ./common.h./common.h'/*' within block comment [-Wcomment]^: : 115148./common.h::1:1:57 ::warning 1: warning'/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ /* Revision 1.9 2001/01/04 14:13:34 sbrown ./common.h/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^: 149^:./common.h 1::58 :./common.hwarning1::: 110'/*' within block comment [-Wcomment] :warning 1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^/* ^ ./common.h:./common.h116::1111::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ /* Fixed the problem with iconv: The new versions of linux had iconv already ./common.h^: 150:1./common.h:: 59warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151/* section of file30 that pointed to all of the data for the SCF caclulation.:/* 1. Added the capability to do UHF. All of the features available with the 1/* Revision 1.6 2000/08/23 17:15:16 sbrown ^: ^ ^ warning: ./common.h'/*' within block comment [-Wcomment]./common.h ./common.h:::68/*:1121117: 1:^: : 1warningwarning: :: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: 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: /* Functions were added to libfile30 to account for this and they are/* Added portions to separate out the correlation and exchange energy at the/* Revision 1.8 2000/12/05 19:40:02 sbrownwarning : ^^ '/*' within block comment [-Wcomment]^ ./common.h:69./common.h:./common.h:1:118:62 :warning:11: ::'/*' within block comment [-Wcomment] warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* incorporated in this code. ^ /* Added Unrestricted Kohn-Sham DFT. ./common.h^:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a 119 :^./common.h1: :63 :./common.h1warning::115: :/* end the calculation as well as do the consistency check on the integrated1'/*' within block comment [-Wcomment]warning :: ^ '/*' within block comment [-Wcomment]/* warning./common.h^: : /*'/*' within block comment [-Wcomment]70 ./common.h :^: 1120::./common.h 1:warning:64: :'/*' within block comment [-Wcomment]warning1 : : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h/* Revision 1.7 2000/10/13 19:51:19 evaleev: 116^: 1: warning: ./common.h'/*' within block comment [-Wcomment] :65:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1:/* Revision 1.5 2000/07/10 18:03:30 sbrown warning^: '/*' within block comment [-Wcomment] ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ /* guessing code. The code no longer uses OPENTYPE to specify the type of./common.h :^66 :/* Enabling cscf to send over just the occupied SCF eigenvector for DFT1./common.h: : ^warning122: '/*' within block comment [-Wcomment]: 1./common.h:: /*74warning : :^'/*' within block comment [-Wcomment] 1 :./common.h :warning: 67'/*' within block comment [-Wcomment]/* Functions were added to libfile30 to account for this and they are :^1 : warning./common.h: :'/*' within block comment [-Wcomment]118 :1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75/* incorporated in this code.: 1^: warning: ./common.h'/*' within block comment [-Wcomment]/* Revision 1.6 2000/08/23 17:15:16 sbrown: 119^:/*1 : ^warning : ./common.h/* occupation. The keword REFERENCE and MULTP can now be used to indicate any:./common.h'/*' within block comment [-Wcomment]: 68 76^: /*: 1./common.h1::^123:: 1warning:: ./common.h'/*' within block comment [-Wcomment]warning : :warning'/*' within block comment [-Wcomment] 120: : 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ /* 3. Updated and fixed all of the problems associated with my previous/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet./common.h :^^ 69:./common.h1./common.h:::124121 ::warning11: ::'/*' within block comment [-Wcomment] warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70/* ROHF calculation) This code was moved to occ_fun.c. The code can also:/* guessing code. The code no longer uses OPENTYPE to specify the type of1 : ^ ^warning/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). : ./common.h ./common.h'/*' within block comment [-Wcomment]::122^125 : :11./common.h:: : 78warningwarning: :: '/*' within block comment [-Wcomment]1/* density.'/*' within block comment [-Wcomment] : ^warning : '/*' within block comment [-Wcomment] ./common.h:71:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 79:1: /*warning ^: '/*' within block comment [-Wcomment] ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ /* guess at any multplicity in a highspin case, provided enough electrons../common.h :^/* Revision 1.3 2000/06/02 13:32:14 kenny123 :^1 :./common.h :./common.hwarning/* Revision 1.5 2000/07/10 18:03:30 sbrown126:: : 80'/*' within block comment [-Wcomment]1^: 1:: warningwarning: : ./common.h'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] 73 :1:/*/* ^ warning : ^'/*' within block comment [-Wcomment] ./common.h :./common.h127::811::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ /* ./common.h^: 83/* ROHF calculation) This code was moved to occ_fun.c. The code can also: 1^:./common.h :warning: ./common.h130'/*' within block comment [-Wcomment]:: 1251::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.6 1999/10/22 19:47:17 evaleev ^./common.h :76:1:./common.h :warning131: :'/*' within block comment [-Wcomment]1 :/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of warning : ^'/*' within block comment [-Wcomment] ./common.h/* guess at any multplicity in a highspin case, provided enough electrons.: 84^: 1: ./common.hwarning:: 126'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: /* Revision 1.4 2000/06/22 22:14:58 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev /*^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,^ ./common.h^: 128./common.h:./common.h:1:133:85:: 11:warning :warning: '/*' within block comment [-Wcomment]: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1:/* Revision 1.5 1999/08/17 19:04:13 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).86 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :78:1: warning/* Revision 1.6 1999/10/22 19:47:17 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:131/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 79:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:/* Revision 1.3 2000/06/02 13:32:14 kenny87 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :80:1:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). warning^: '/*' within block comment [-Wcomment] ./common.h:132:/*1 :^ warning: '/*' within block comment [-Wcomment]./common.h :81:1/*: ^warning /* attempted since it doesn't work.: ./common.h :'/*' within block comment [-Wcomment]133^/* orthogonalization. Now, if near-linear dependencies in the basis are found, : ^1 ./common.h:/*: ./common.hwarning^: 88'/*' within block comment [-Wcomment]: : 1361./common.h:::1 82warning:: : '/*' within block comment [-Wcomment]1warning :: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:/* Revision 1.5 1999/08/17 19:04:13 evaleev89 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]134 :1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^^ ./common.h./common.h::13783::11::/* Revision 1.2 2000/03/28 15:45:31 evaleev warning^warning: /* Changed the default symmetric orthogonalization to the canonical : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]./common.h :^ 91:1./common.h:: 135warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment]/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/* ^^ ./common.h :84./common.h./common.h:::1138/* orthogonalization. Now, if near-linear dependencies in the basis are found,96:: 1: warning^: 1: :./common.h'/*' within block comment [-Wcomment]warning : :warning'/*' within block comment [-Wcomment]: 136 '/*' 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1/* longer a square matrix. Had to rework some routines in libfile30, and add some.: warning^: '/*' within block comment [-Wcomment]/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^./common.h :139:./common.h1::137 :warning1: :'/*' within block comment [-Wcomment] 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] /* ^ /* but avoids problems when accuracy is switched and we have to wipe out density ./common.h^: 99:1: ./common.hwarning:: 86'/*' within block comment [-Wcomment]: 1: warning/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: '/*' within block comment [-Wcomment]^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT./common.h :^138 :1:./common.h :warning140: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^/* matrices. Also added error message and exit if direct rohf singlet is ^./common.h :100:1./common.h:: 87warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:/* and a whole bunch of other codes has to be fixed to work with such basis sets.139: 1^: warning: ./common.h'/*' within block comment [-Wcomment]/* that contains my psi files.: 141^: 1: ./common.h/* attempted since it doesn't work.warning :^: 101'/*' within block comment [-Wcomment]: ./common.h1::88/* :^warning 1: :'/*' within block comment [-Wcomment] ./common.hwarning :: 142'/*' within block comment [-Wcomment]: /*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 102:1:/* --Joe Kenny warning : ^ '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT./common.h :^89 :1:./common.h :warning140: :'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:90:/* Revision 1.4 1999/08/11 19:24:53 evaleev1 :^ warning: /* Revision 1.9 1999/11/04 19:24:28 localpsi'/*' within block comment [-Wcomment]./common.h :^143 :1: ./common.hwarning:: 103'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: /* and a whole bunch of other codes has to be fixed to work with such basis sets.'/*' within block comment [-Wcomment] ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix /* Increased the MAX_BASIS and MAXIOFF to 4096^ ^/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ./common.h :104^./common.h ::192:: 1./common.h:warning: : 144warning/* Revision 1.4 1999/08/11 19:24:53 evaleev'/*' within block comment [-Wcomment]:: ^1 '/*' within block comment [-Wcomment]: ./common.hwarning:: /*143 '/*' within block comment [-Wcomment]: ^1 : warning/*: ./common.h :'/*' within block comment [-Wcomment]96^: 1: warning./common.h: :'/*' within block comment [-Wcomment]145 :1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: /* Revision 1.10 1999/11/11 21:15:13 localpsiwarning: '/*' within block comment [-Wcomment]^ /* Revision 1.3 1999/08/11 18:39:03 evaleev ^./common.h :97./common.h::1146:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment]/* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): 147^:1 : warning: ./common.h'/*' within block comment [-Wcomment]: 98:1: /*/* Revision 1.3 1999/08/11 18:39:03 evaleevwarning : ^ '/*' within block comment [-Wcomment]^ ./common.h :148:./common.h/*:1146 :: ^warning1/* wavefunctions are different, it will guess again.: : '/*' within block comment [-Wcomment]^ ./common.hwarning : : 99'/*' within block comment [-Wcomment]./common.h: :1107:: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ /* ^./common.h :/* OH and in case your wondering who localpsi is, it is the superuser on my pc109./common.h ::^1481: 1:: warningwarning: : '/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]: 100:1: 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] In file included from /* that contains my psi files.sortev.cc :^/* -Daniel /* Revision 1.2 1999/07/24 18:13:49 crawdad 14 ./common.h^: ^: ./common.h101: :./common.h10::11./common.h::151149/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: :warning:^warning1: :1 : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: warning./common.h: '/*' within block comment [-Wcomment] : warning110/*: : '/*' within block comment [-Wcomment]1^:/* warning^: ./common.h '/*' within block comment [-Wcomment]: 102:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ./common.h^: 103:1./common.h:: 150:warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the/* -Daniel ^^ ./common.h./common.h::112151::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:113:1./common.h:: 104warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:115:1: 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] /* ^ /* everything works. Also if you specify no DOCC and SOCC and restart, if the./common.h :^16 :1: warning./common.h: :'/*' within block comment [-Wcomment]106/* map) This entailed adding a pointer array right after the header in the SCF: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:/* wavefunctions are different, it will guess again.1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:/* section of file30 that pointed to all of the data for the SCF caclulation.1: ^warning : '/*' within block comment [-Wcomment] ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^^ ./common.h./common.h::18109::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ /* AO basis, to avoid difficulties of transforming between MO and AO bases/* Shawn Brown - (11/2/99) Modified to the code in a few major ways../common.h ^: ^120 :./common.h1::110./common.h: :warning119: :: '/*' within block comment [-Wcomment]1 warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous /*^ ^ ./common.h./common.h::12121::11:: warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF./* guessing code. The code no longer uses OPENTYPE to specify the type of ^^ ./common.h:113./common.h::1122:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1/* mathematically right.: /* map) This entailed adding a pointer array right after the header in the SCF^ warning^ : '/*' within block comment [-Wcomment] ./common.h:./common.h25::1116:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: 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] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: 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] /* /* Functions were added to libfile30 to account for this and they are^ ^ ./common.h:127./common.h::1118:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ /* ^ ./common.h:./common.h128::1201::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ /* Direct SCF improved ./common.h^: 30:1./common.h:: 129warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:/* passes all test cases on my systems.121 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]31 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ /* -TDC ^./common.h :131:./common.h1::32 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:/* Revision 1.14 2002/12/22 17:01:14 evaleev132 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :34:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: 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:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: 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]/* 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/* guess at any multplicity in a highspin case, provided enough electrons.: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be /*^ ^ ./common.h./common.h::137127::11:: warningwarning: : '/*' 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] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 42:^1 : warning: ./common.h'/*' within block comment [-Wcomment]/* Direct SCF improved: 138^: 1: ./common.hwarning:: 129'/*' within block comment [-Wcomment]:/* -TDC 1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 43:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:130:/*1 :^ warning: '/*' within block comment [-Wcomment]./common.h :44:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:139./common.h::1131::1 :warning : warning139 warnings generated. 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] 168/* Major mods based on merge with stable psi-3-2-1 release. Note that this warning s^ generated. ./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:15:1139: warning swarning generated. : '/*' 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 202^ warnings./common.h: generated. 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]g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib schmit.cc | sed 's/^schmit.o/schmit.o schmit.d/g' > schmit.d /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:139 warning28s:1 generated. : 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.h139: warning31s: generated. 1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* 195^ warning s generated. ./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. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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 ^ ./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] '/*' within block comment [-Wcomment] /* -TDC g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib scf_iter.cc | sed 's/^scf_iter.o/scf_iter.o scf_iter.d/g' > scf_iter.d ^ ./common.h:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).39 :^ 1: ./common.h:warning132: :'/*' within block comment [-Wcomment] 1:/* ^warning : '/*' within block comment [-Wcomment]./common.h :40/*: 1^ :165 warning warning./common.h: s'/*' within block comment [-Wcomment]: generated. 133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:41:./common.h1::134 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical/* -TDC ^^ ./common.h:./common.h43::1135::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^^ ./common.h./common.h::136:451:: 1:warning : warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* Minor fixes related to libchkpt conversion. ^^ ./common.h./common.h:46::1371::1 :warning warning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* -TDC ^ ./common.h/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 47^: 1./common.h::138 :1warning:: '/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:48/* longer a square matrix. Had to rework some routines in libfile30, and add some. :^ 1:./common.h :139warning: :'/*' within block comment [-Wcomment]1: warning/* Revision 1.12 2002/04/03 02:06:01 janssen: '/*' within block comment [-Wcomment] ^ ./common.h:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT 49:^ 1:./common.h: 140warning: :1'/*' within block comment [-Wcomment] : 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/<>/include -I/<>/src/lib -I../../../src/lib scf_input.cc | sed 's/^scf_input.o/scf_input.o scf_input.d/g' > scf_input.d '/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries. ^ ./common.h:50/* and a whole bunch of other codes has to be fixed to work with such basis sets.: 1:^ warning./common.h: :'/*' within block comment [-Wcomment]141 :1/* : ^ warning: ./common.h'/*' within block comment [-Wcomment]:51 :1/*: ^ warning: ./common.h'/*' within block comment [-Wcomment]:142 :1/* Revision 1.11 2002/03/25 02:51:57 janssen :^ warning: ./common.h'/*' within block comment [-Wcomment]: 52:1:/* Revision 1.4 1999/08/11 19:24:53 evaleev ^warning : '/*' within block comment [-Wcomment]./common.h :143:/* libciomr.h -> libciomr/libciomr.h1 :^ warning : '/*' within block comment [-Wcomment]./common.h :53:1: warning/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: ^'/*' within block comment [-Wcomment] /* ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib rotate_vector.cc | sed 's/^rotate_vector.o/rotate_vector.o rotate_vector.d/g' > rotate_vector.d ./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: g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib rdtwo.cc | sed 's/^rdtwo.o/rdtwo.o rdtwo.d/g' > rdtwo.d '/*' 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] /* g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib rdone.cc | sed 's/^rdone.o/rdone.o rdone.d/g' > rdone.d ^ ./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:./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]'/*' 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: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQTwarning: '/*' within block comment [-Wcomment] ^ /* ^ ./common.h:140:1: 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/<>/include -I/<>/src/lib -I../../../src/lib packit_o.cc | sed 's/^packit_o.o/packit_o.o packit_o.d/g' > packit_o.d /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:18 evaleev ^ sdot.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ sdot.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ sdot.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ sdot.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ sdot.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ sdot.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ sdot.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ sdot.cc:17/* 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] :1: warning: 63In 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] '/*' 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] sdot.cc:18/* correctly beccause of changes in mid-March 2004 to optking.: 1^ : ./common.h:warning14: :'/*' within block comment [-Wcomment]1 : warning/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev: '/*' within block comment [-Wcomment] ^ /* -TDCsdot.cc: 19^ :1./common.h:: 15warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* Added a version of CSCF that can work with CINTS. ^/* ^sdot.cc :20./common.h::116:: 1warning:: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment]/* -Ed ^ /* 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/* guessing code. The code no longer uses OPENTYPE to specify the type of:1: warning: '/*' within block comment [-Wcomment] ^ /* -TDC ^ ./common.h:39:1: warning./common.h: :'/*' within block comment [-Wcomment]122 :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 ^/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:41./common.h::1:123: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet '/*' within block comment [-Wcomment]^ ./common.h:124:1:/* -TDC ^warning : '/*' within block comment [-Wcomment]./common.h :43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad '/*' within block comment [-Wcomment] ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion./* guess at any multplicity in a highspin case, provided enough electrons. ^^ ./common.h./common.h:126::461:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* /* -TDC ^^ ./common.h:./common.h127::147: :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen/* Direct SCF improved ^^ ./common.h:./common.h129::491::1: warningwarning: : '/*' within block comment [-Wcomment]In file included from '/*' within block comment [-Wcomment] /* ^ phases.cc:./common.h:130:1: warning: '/*' within block comment [-Wcomment] 9: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning/* Revision 1.6 1999/10/22 19:47:17 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:/*131 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]51 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: /* Revision 1.11 2002/03/25 02:51:57 janssen'/*' within block comment [-Wcomment] ^ ./common.h:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).52: 1^: warning: '/*' within block comment [-Wcomment]./common.h :132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Major mods based on merge with stable psi-3-2-1 release. Note that this ./common.h^: 54:1: ./common.hwarning:: 12'/*' within block comment [-Wcomment] :1/* Revision 1.5 1999/08/17 19:04:13 evaleev: ^warning : '/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1/* Changed the default symmetric orthogonalization to the canonical: ^warning : '/*' within block comment [-Wcomment] ./common.h:135:1: 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] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 1^: /* Revision 1.9 2001/01/04 14:13:34 sbrown warning^: ./common.h '/*' within block comment [-Wcomment]: 136:./common.h1::58/* warning:^1: : '/*' within block comment [-Wcomment] warning./common.h: :'/*' within block comment [-Wcomment]16 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ./common.h./common.h::13759::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' 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] /* assigned to something else so I changed all references of it to scf_conv. /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no^ ^ ./common.h:./common.h60::1381::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment] ^ /* ./common.h^: 139:1./common.h: :warning21: :/* Added Unrestricted Kohn-Sham DFT.'/*' within block comment [-Wcomment]1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1::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: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdadwarning: '/*' within block comment [-Wcomment] ^ ./common.h:22:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ^ ./common.h:23:1: warning./common.h: :'/*' within block comment [-Wcomment]140 :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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1/* Revision 1.4 2000/06/22 22:14:58 evaleev: ^warning : '/*' within block comment [-Wcomment] ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: /* mathematically right.'/*' within block comment [-Wcomment] ^ ./common.h/*: ^25 :1./common.h:: 142warning:1: :'/*' 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 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. 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] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ /* Removing libfile30 from the repository. I believe that all code reference ./common.h^: 144:1:./common.h :warning29: :'/*' within block comment [-Wcomment]1 /* Revision 1.3 2000/06/02 13:32:14 kenny: warning/*: ^ '/*' within block comment [-Wcomment]^ ./common.h :80./common.h::1145:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ /* Revision 1.3 1999/08/11 18:39:03 evaleev ^./common.h :30:1./common.h::146 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: 1:^ warning: '/*' within block comment [-Wcomment]./common.h :83:1: warning: '/*' within block comment [-Wcomment]/* -TDC ^ ./common.h:32:1/* Added some checks on the lowest eigenvalue of the overlap matrix.: ^warning : '/*' within block comment [-Wcomment] ./common.h:147/*: 1^: warning: '/*' within block comment [-Wcomment]./common.h :33:1:/* ^warning : '/*' within block comment [-Wcomment] ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning/* Revision 1.14 2002/12/22 17:01:14 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:34:1: warning/* Revision 1.2 1999/07/24 18:13:49 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.: ^warning : '/*' within block comment [-Wcomment] ./common.h:150:/*1 :^ warning: '/*' within block comment [-Wcomment]./common.h :36:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:139139 warning warnings generated. s generated. 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: warningschmit.cc: '/*' within block comment [-Wcomment]:11 :1/* Major mods based on merge with stable psi-3-2-1 release. Note that this: ^ ./common.h:12:1warning: warning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run /* Revision 1.2 2000/10/13 19:51:22 evaleev^ ^ schmit.cc:12:1:./common.h:13 :1: warningwarning: '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^: schmit.cc1: :warning: '/*' within block comment [-Wcomment] 13/* -TDC ^ ./common.h:1:: warning: 15'/*' within block comment [-Wcomment] /*: ^1 schmit.cc: :warning: '/*' within block comment [-Wcomment] 14/* ^ ./common.h::161:1: :warning: '/*' within block comment [-Wcomment] warning/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev : ^ ./common.h'/*' within block comment [-Wcomment]:17:1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ schmit.cc:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in 15^ :./common.h:18:11: warning: :'/*' within block comment [-Wcomment] warning: /* AO basis, to avoid difficulties of transforming between MO and AO bases ^'/*' within block comment [-Wcomment] ./common.h :19:1/* Started PSI 3 repository: warning : '/*' within block comment [-Wcomment]^ /* when linear dependencies are present.schmit.cc: 16^: ./common.h1: warning: :'/*' within block comment [-Wcomment]20 :1: /*warning : '/*' within block comment [-Wcomment]^ /* ^ schmit.cc./common.h::17:211: warning: :1: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad/* Revision 1.2 1999/08/17 19:04:18 evaleev ^^ schmit.cc ./common.hIn file included from :18sdot.cc::1: warning:: '/*' within block comment [-Wcomment]22 :1:/* Changed the default symmetric orthogonalization to the canonical warning^: '/*' within block comment [-Wcomment]schmit.cc :19:1/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: ^warning : '/*' within block comment [-Wcomment]./common.h: 23:1: warning: /* orthogonalization. Now, if near-linear dependencies in the basis are found,'/*' within block comment [-Wcomment] ^ schmit.cc:/* The backtransformation of the DIIS error vectors to the AO basis was not20 :^ 1:./common.h :warning24: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be /* mathematically right.^ ^schmit.cc :21./common.h::251::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC and EFV/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^^ schmit.cc./common.h::2622::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:/* longer a square matrix. Had to rework some routines in libfile30, and add some.27 ^: 1schmit.cc:: 23151warning::: 1'/*' within block comment [-Wcomment]:1 :warning : warning/* Revision 1.15 2003/08/17 22:57:37 crawdad'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]^ ./common.h:/*28 :^1 : /* The progrem prints out a warning if near-linear dependencies are found. TRANSQTwarning/* Revision 1.13 2002/11/24 22:52:17 crawdad : '/*' within block comment [-Wcomment]^ ^schmit.cc :24:1: warning: '/*' within block comment [-Wcomment] ./common.h:37:1: 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ /* Merging the gbye-file30 branch into the main trunk.schmit.cc :^25 :1:./common.h :warning38: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ schmit.cc:26:/* -TDC1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 39:1: warning: '/*' within block comment [-Wcomment] /* /* to the library have also been properly removed. The current version^ ^ ./common.h:40./common.h::130:: 1warning:: '/*' within block comment [-Wcomment]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] /* passes all test cases on my systems. ^ ./common.h:31/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 41:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning/* Added a version of CSCF that can work with CINTS.: '/*' within block comment [-Wcomment] ^ /*schmit.cc :^28 :1./common.h:: 33warning:: 1/* Removal of mxcoef stuff for chkpt runs.'/*' within block comment [-Wcomment]: ^ warning: '/*' within block comment [-Wcomment]./common.h :42:1/* -Ed: ^warning : '/*' within block comment [-Wcomment] schmit.cc:29:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* ./common.h^: 43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev/* ^^ ./common.h./common.h::4434::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^/* Minor fixes related to libchkpt conversion. ^ ./common.h:36./common.h::146:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* 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] /* /* Finish changes to use new include paths for libraries.^ ^ ./common.h:40./common.h::150:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: 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] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1:/* libciomr.h -> libciomr/libciomr.h warning^: '/*' within block comment [-Wcomment] ./common.h:53:1: warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h/*: 43^: 1: ./common.hwarning:: 54'/*' within block comment [-Wcomment]: 1: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h/* Minor fixes related to libchkpt conversion.: 56^: 1: ./common.hwarning:: 46'/*' within block comment [-Wcomment]: 1: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:57:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1/* Finish changes to use new include paths for libraries.: ^warning : '/*' within block comment [-Wcomment] ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen/* assigned to something else so I changed all references of it to scf_conv. ^^ ./common.h./common.h::5260::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54/* Revision 1.8 2000/12/05 19:40:02 sbrown: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. /* Revision 1.10 2001/06/29 20:39:27 evaleev^ ^ ./common.h:./common.h63::551::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev ./common.h^: 56:1./common.h:: 65warning:: 1'/*' within block comment [-Wcomment]: 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] /* 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] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* 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:/* Added portions to separate out the correlation and exchange energy at the1 :^ warning: '/*' within block comment [-Wcomment]./common.h :69:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: 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/<>/include -I/<>/src/lib -I../../../src/lib packit_c.cc | sed 's/^packit_c.o/packit_c.o packit_c.d/g' > packit_c.d /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: /* Added Unrestricted Kohn-Sham DFT.'/*' within block comment [-Wcomment] ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment]/* density. ^ /* ./common.h^: 71:1./common.h:: 64warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: /* Revision 1.5 2000/07/10 18:03:30 sbrown'/*' within block comment [-Wcomment] ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: 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] /* 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 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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:/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).1 :^ warning: '/*' within block comment [-Wcomment]./common.h :78:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:72:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:/* Revision 1.3 2000/06/02 13:32:14 kenny1 :^ warning: '/*' within block comment [-Wcomment]./common.h :80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:/* calculations. Only done for the RHF case.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^^ ./common.h./common.h::7784::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: 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] /* ^25 : ./common.h:79/* but avoids problems when accuracy is switched and we have to wipe out density:./common.h 1:^: 10warning:: ./common.h1:'/*' within block comment [-Wcomment]86:: 1:warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad./common.h :^81: 1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ /* ./common.h^./common.h:: 1187:./common.h::1182::: 1warningwarning:: : 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] /* but avoids problems when accuracy is switched and we have to wipe out density /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ ^./common.h :rdone.cc:1186:1::1g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib init_scf.cc | sed 's/^init_scf.o/init_scf.o init_scf.d/g' > init_scf.d : 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] /* warning^: '/*' within block comment [-Wcomment]rdone.cc :14:/* matrices. Also added error message and exit if direct rohf singlet is1: ^warning : '/*' within block comment [-Wcomment]scf_iter_2.cc ./common.h::8714/* Revision 1.5 2002/04/03 02:06:01 janssen: ^:1 : 1rdone.ccwarning:15:1: :'/*' within block comment [-Wcomment]: warning: /* attempted since it doesn't work. '/*' within block comment [-Wcomment] ^ /* Finish changes to use new include paths for libraries../common.h :88^ : warning1: rdone.cc::'/*' within block comment [-Wcomment] 16 :warning1: '/*' within block comment [-Wcomment]/* Revision 1.2 2002/03/25 02:17:36 janssen : /* --Joe Kennywarning: ^'/*' within block comment [-Wcomment]^ scf_iter_2.cc/*./common.h ^:89:: 1rdone.cc:1517:: 1:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* /* Revision 1.4 2002/03/06 22:44:41 sherrill^ ^ rdone.cc./common.h:18::901::11 warning: warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :/* Revision 1.2 2000/03/28 15:45:31 evaleev/* Add new keyword orthog_only = true to just orthogonalize orbitals and do ^ warning^: '/*' within block comment [-Wcomment] rdone.cc:19:1:/* Get rid of tmpl. Use new naming scheme for libipv1 includes. ./common.hwarning^: '/*' within block comment [-Wcomment]scf_iter_2.cc :/* nothing else.16 :^1 :: rdone.cc:warning: 20:91:1'/*' within block comment [-Wcomment]: warning/*: ^'/*' within block comment [-Wcomment] 1: /* scf_iter_2.cc^:warning 17:rdone.cc1::21 :1warning:: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] : /* Revision 1.3 2001/06/21 21:00:37 crawdad'/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ ^/* Increased the MAX_BASIS and MAXIOFF to 4096 rdone.cc :^scf_iter_2.cc22: :181:./common.h:1: :92warning :: warning1'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Started PSI 3 repository/* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only /*^ ^ ^ /* attempted since it doesn't work. rdone.ccscf_iter_2.cc^::./common.h 2319:::96./common.h11:1::: : 88 warningwarning:warning: : 1: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] warning/*: ^'/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi /* read and write one-electron quantities and to more explicitly use the libpsioscf_iter_2.cc /* --Joe Kenny^: ^ 20 ^:./common.h 1:rdone.cc:97:./common.h :24:89warning1:warning:: :1 1'/*' within block comment [-Wcomment] :: warning: : '/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment] warning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.2 1999/08/17 19:04:17 evaleev :^90 :1: scf_iter_2.ccwarning:: 21'/*' within block comment [-Wcomment] :1: warning/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): '/*' within block comment [-Wcomment] ^/* structure to allow multiple quantities in a single one-electron IWL file. /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ./common.h ^^: 98:1:rdone.cc :warning25: ./common.h/* Revision 1.2 2000/03/28 15:45:31 evaleev:'/*' within block comment [-Wcomment]: 831: :^1 /* Changed the default symmetric orthogonalization to the canonical/*:warning : ./common.h^warning^'/*' within block comment [-Wcomment] :: 91'/*' within block comment [-Wcomment]./common.h:: 99scf_iter_2.cc1:::221: 1:warning: : warning'/*' within block comment [-Wcomment]warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^/* The frozen-core energy is no longer dealt with in these functions, but is ^ ./common.h:84/* Increased the MAX_BASIS and MAXIOFF to 4096:rdone.cc 1:^:26 :warning1: ./common.h:'/*' within block comment [-Wcomment]: 92warning:/* OH and in case your wondering who localpsi is, it is the superuser on my pc: 1'/*' within block comment [-Wcomment]/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^: ^warning : ./common.h'/*' within block comment [-Wcomment]: 100scf_iter_2.cc::1:23/*: 1/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,warning^: : ^'/*' within block comment [-Wcomment]warning : ./common.h/* now handled in libfile30. The argument lists for these functions have./common.h :'/*' within block comment [-Wcomment]:^85 96 :/* that contains my psi files.1:rdone.cc ::1^:27 :warningwarning1./common.h: : '/*' within block comment [-Wcomment]:: 101'/*' within block comment [-Wcomment]: 1 warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ./common.h/* Revision 1.10 1999/11/11 21:15:13 localpsiscf_iter_2.cc ::^10224 :/* but avoids problems when accuracy is switched and we have to wipe out density:1 1:./common.h^/* therefore changed quite a lot, and I've tried to correct all the PSI3 : : ./common.hwarningwarning97^: :'/*' within block comment [-Wcomment]86: '/*' within block comment [-Wcomment]: :rdone.cc11::: 28warning :warning: 1: '/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment]/* Revision 1.9 1999/11/04 19:24:28 localpsi warning^: '/*' within block comment [-Wcomment] ./common.h:103:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no1 :^ /* codes that are affected.warning: scf_iter_2.cc'/*' within block comment [-Wcomment]^: 25rdone.cc/* matrices. Also added error message and exit if direct rohf singlet is:: 129:^ :warning 1: /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)./common.h:'/*' within block comment [-Wcomment]: 87^warning: : 1:'/*' within block comment [-Wcomment]/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ./common.h : warning^98: /* -TDC'/*' within block comment [-Wcomment] :^ ./common.h1: :104 rdone.cc/* longer a square matrix. Had to rework some routines in libfile30, and add some./* attempted since it doesn't work.:warning: 1: 30^:'/*' within block comment [-Wcomment]^ :warning 1: :'/*' within block comment [-Wcomment]./common.hscf_iter_2.cc/* :: warning8826^: :: 1'/*' within block comment [-Wcomment]1./common.h: ::/* in G94 and also fixed restarting so that if you have different wavefuntions, 99 /*warningwarning:^ : : 1 ^: ./common.hwarning:rdone.cc: :105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the'/*' within block comment [-Wcomment]scf_iter.cc ^ : 9:./common.h1:106: :1warning:: /* OH and in case your wondering who localpsi is, it is the superuser on my pc warning'/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment] ./common.h:100:/* Revision 1.10 2004/05/03 04:32:40 crawdad1 :^ /* wavefunctions are different, it will guess again. warning : scf_iter.cc^'/*' within block comment [-Wcomment]: 10:./common.h1:/* that contains my psi files.:107 : warning1^: : '/*' within block comment [-Wcomment] ./common.h warning:: 101'/*' within block comment [-Wcomment]:1 :/* /* Major mods based on merge with stable psi-3-2-1 release. Note that this^warning ^ : ./common.h'/*' within block comment [-Wcomment]: scf_iter.cc108::/*111 ^:: 1 warning:./common.h: :'/*' within block comment [-Wcomment]warning102: :'/*' within block comment [-Wcomment]1 :/* Revision 1.8 1999/11/02 23:55:55 localpsi warning^ : '/*' within block comment [-Wcomment]./common.h :/* version has not been fully tested and some scf-optn test cases do not run109 :^ 1/* Revision 1.9 1999/11/04 19:24:28 localpsi: scf_iter.cc ^:warning 12: :'/*' within block comment [-Wcomment]1 : warning./common.h'/*' within block comment [-Wcomment]: :warning'/*' within block comment [-Wcomment]103 : :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1:/* correctly beccause of changes in mid-March 2004 to optking. warning^: '/*' within block comment [-Wcomment] scf_iter.cc:/* Revision 1.7 2000/10/13 19:51:19 evaleev/*13 : ^1 :^./common.h warning:: 111'/*' within block comment [-Wcomment]: 1: warning/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: /* -TDC '/*' within block comment [-Wcomment]^^ ./common.h^ : 65:scf_iter.cc./common.h1scf_iter_2.cc:::14: 104:271warning:::: 11:'/*' within block comment [-Wcomment] warning: warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:15:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.8.2 2004/04/21 15:45:07 evaleev ^ /* in G94 and also fixed restarting so that if you have different wavefuntions,scf_iter.cc :^16 /* other refrences have been added for UHF.:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT./* and a whole bunch of other codes has to be fixed to work with such basis sets. 1./common.h ^:^:^ warning./common.h105 : :scf_iter_2.cc:'/*' within block comment [-Wcomment]1 113:./common.h28:::: 11:66 warning::: warning1 '/*' within block comment [-Wcomment]: :warning : '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* /*^^ ^./common.h :scf_iter_2.cc114:./common.h:29::1167:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in:: 1^warningwarning: : : '/*' within block comment [-Wcomment]scf_iter.cc'/*' within block comment [-Wcomment] warning: 17: :1'/*' within block comment [-Wcomment]: warning/* everything works. Also if you specify no DOCC and SOCC and restart, if the: '/*' within block comment [-Wcomment]^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev /* Revision 1.6 2000/08/23 17:15:16 sbrown^ ^ scf_iter_2.cc:30./common.h::168: :warning1: :'/*' within block comment [-Wcomment] warning: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a/* wavefunctions are different, it will guess again.'/*' within block comment [-Wcomment] ^^ /* AO basis, to avoid difficulties of transforming between MO and AO bases./common.h :^115./common.h ::1scf_iter.cc107::: 181::warning1 :: warning'/*' within block comment [-Wcomment] : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* Added a version of CSCF that can work with CINTS. ./common.h^: 108:1scf_iter_2.cc:: 31warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:/* -Ed/* when linear dependencies are present.69 : ^^1 : warningscf_iter.cc: :'/*' within block comment [-Wcomment]19 :1: warning: /* map) This entailed adding a pointer array right after the header in the SCF'/*' within block comment [-Wcomment] ^ /* Revision 1.8 1999/11/02 23:55:55 localpsi./common.h /*: ^^116 :1:scf_iter.cc ./common.h:warning20:: :109'/*' within block comment [-Wcomment]1: :1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] rdtwo.cc:11/* end the calculation as well as do the consistency check on the integrated: 311^: :warning1./common.h: ::'/*' within block comment [-Wcomment]70 :/* Revision 1.9.8.1 2004/04/06 21:29:05 crawdadwarning 1: :^ '/*' within block comment [-Wcomment]warning/* section of file30 that pointed to all of the data for the SCF caclulation./* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: scf_iter.cc '/*' within block comment [-Wcomment]^:^ 21 :./common.h1::117 :warning1: ./common.h'/*' within block comment [-Wcomment]: :warning/* density.110: '/*' within block comment [-Wcomment]: ^1 : warning: '/*' within block comment [-Wcomment]./common.h :71:1:/* warning : ^'/*' within block comment [-Wcomment] ./common.h:/* Revision 1.4.4.1 2003/12/31 01:59:54 crawdad/* 111^^: /* Revision 1.2 2000/10/13 19:51:21 evaleev 1./common.h ::^72rdtwo.cc warning:: :'/*' within block comment [-Wcomment]1 12: :warning1: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.rdone.cc:'/*' within block comment [-Wcomment] warning: /* Functions were added to libfile30 to account for this and they are^: 32 '/*' within block comment [-Wcomment]^:scf_iter.cc1:: 22warning:: 1./common.h::'/*' within block comment [-Wcomment] 118 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: /* 1. Added the capability to do UHF. All of the features available with the'/*' within block comment [-Wcomment] ^ /* incorporated in this code. ^./common.h :112./common.h::1119:: warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^/* Removed use_iwl option, which was deprecated anyway. cscf now depends only ^./common.h/* The backtransformation of the DIIS error vectors to the AO basis was not :^120 :rdtwo.cc1scf_iter.cc::: 1323warning::: 1'/*' within block comment [-Wcomment]1 :: warningwarning: /* Enabling cscf to send over just the occupied SCF eigenvector for DFT: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* other refrences have been added for UHF. /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.^^ ^rotate_vector.cc ./common.h./common.h:::rdone.cc741139::::33/* mathematically right.:111 1::: ^ :/* on libpsio for its I/O functions.warning warning/* 3. Updated and fixed all of the problems associated with my previous ^: : warningscf_iter.cc'/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment]: : :^'/*' within block comment [-Wcomment] rdtwo.cc'/*' within block comment [-Wcomment]24 /*: :14 1/*./common.h:^: :1121 ^./common.h:warning:: :1'/*' within block comment [-Wcomment] 114warning:: rdone.cc: /* calculations. Only done for the RHF case.1warning:'/*' within block comment [-Wcomment] : :34 '/*' within block comment [-Wcomment]warning^/* -TDC and EFV: : 1 '/*' within block comment [-Wcomment]/* -TDC :^./common.h :^warning scf_iter.cc75: :/* Revision 1.2 1999/08/17 19:04:17 evaleevrdtwo.cc::1'/*' within block comment [-Wcomment]25 :151: ^:: warning1warning: :'/*' within block comment [-Wcomment]: rotate_vector.cc'/*' within block comment [-Wcomment]warning: /*: '/*' within block comment [-Wcomment]^ 10/* guessing code. The code no longer uses OPENTYPE to specify the type of/*:scf_iter.cc /*1:^^ : 26 ^/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a warning:./common.h./common.h^rdtwo.cc: 1/* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev:: :'/*' within block comment [-Wcomment]16 ::76 122: ./common.h1^: warning:: 1'/*' within block comment [-Wcomment]:115 1:rdone.cc: warning:1: : '/*' within block comment [-Wcomment]: 35 warningwarning: : :'/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment]1: : '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/04/03 02:06:01 janssen ^ scf_iter.cc:27:1/* Changed the default symmetric orthogonalization to the canonical: warning^: packit_o.cc/* Started PSI 3 repository :^9 :1rdone.cc::36 :warning1: :'/*' within block comment [-Wcomment] 139warning: warnings/* Revision 1.4 2002/12/06 15:50:32 crawdad'/*' within block comment [-Wcomment] generated. /* ^ ^ rdone.cc:packit_o.cc37::110:: warning1: : warning'/*' within block comment [-Wcomment]/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: '/*' within block comment [-Wcomment]^ /* Revision 1.3 1999/11/02 18:10:14 evaleev ./common.h^ :rdone.cc/* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as123: :381^ ::1 :packit_o.cc warning:warning: 11:: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 : warning/* Direct SCF improved: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet '/*' within block comment [-Wcomment]^^ rdone.cc:./common.hIn file included from :39/* necessary. This is new for the PSI3 execution driver.scf_input.cc:124 ^ :1:packit_o.cc:17:12:: : ./common.hwarning1::: 10'/*' within block comment [-Wcomment]warning: :'/*' within block comment [-Wcomment]/*1 :^/* -TDC warningwarningrdone.cc: : :'/*' within block comment [-Wcomment] 40'/*' within block comment [-Wcomment] ^ : packit_o.cc1::/* ROHF calculation) This code was moved to occ_fun.c. The code can also /* Revision 1.16 2004/05/03 04:32:40 crawdad 13warning ^:: 1'/*' within block comment [-Wcomment]^ : ./common.h :./common.h:warning12511: :/* Revision 1.2 1999/08/17 19:04:16 evaleev:'/*' within block comment [-Wcomment] 11: ^:warning rdone.cc/*: warning: ^: '/*' within block comment [-Wcomment]41 '/*' within block comment [-Wcomment] : packit_o.cc1:/* Major mods based on merge with stable psi-3-2-1 release. Note that this:14:/* guess at any multplicity in a highspin case, provided enough electrons. 1 ^warning^: : '/*' within block comment [-Wcomment]./common.h./common.hwarning ::12: 126:'/*' within block comment [-Wcomment] :/* Changed the default symmetric orthogonalization to the canonical11 :^/* Revision 1.3 2001/06/29 20:39:29 evaleev: warningwarning^rdone.cc: : :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]42packit_o.cc ::/*1/* version has not been fully tested and some scf-optn test cases do not run :15 ^:^ warning 1:./common.h:: ./common.h 13'/*' within block comment [-Wcomment]:warning: 127: 1:'/*' within block comment [-Wcomment]:1/* orthogonalization. Now, if near-linear dependencies in the basis are found, : warning ^/* Modified cscf to use libpsio to store supermatrix files.: warning : '/*' within block comment [-Wcomment]rdone.cc^'/*' within block comment [-Wcomment] : 43/* correctly beccause of changes in mid-March 2004 to optking.packit_o.cc/* Revision 1.7 1999/11/02 18:10:12 evaleev: ^ :16 1./common.h:^::14:1 1:warning:./common.h : :warning'/*' within block comment [-Wcomment]warning128: '/*' within block comment [-Wcomment] :: '/*' within block comment [-Wcomment]In file included from 1: schmit.cc:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* -TDC /* ^ 36warning: ^: '/*' within block comment [-Wcomment] ^ ./common.hrdone.cc ::./common.h/* Direct SCF improvedpackit_o.cc4410: ^ ::1:1517./common.h:1:::129 :11:warning : warning: : 1warning: warning'/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* warning/* Revision 1.16 2004/05/03 04:32:40 crawdad^ : /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no /* Revision 1.2 2000/06/22 22:15:01 evaleev^'/*' within block comment [-Wcomment] ./common.h ^:^ 16:/*./common.hrdone.ccpackit_o.cc 1:::18^:1145: :warning:1./common.h1: 1::::'/*' within block comment [-Wcomment] 130'/*' within block comment [-Wcomment] warning:warning warning: 1: : /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries.^ ^warning./common.h : :/* longer a square matrix. Had to rework some routines in libfile30, and add some./* Major mods based on merge with stable psi-3-2-1 release. Note that thisscf_iter.cc:'/*' within block comment [-Wcomment]17 /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).28 :^^:1^ /* Revision 1.6 1999/10/22 19:47:17 evaleev1: rdone.cc./common.h : packit_o.cc:::^ warning461912 warning: '/*' within block comment [-Wcomment]./common.h:::: :111'/*' within block comment [-Wcomment] 131:::/* : /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in1^warningwarningwarning : : : : '/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]scf_iter.cc warning /* Revision 1.4 2000/06/22 22:14:58 evaleev:'/*' within block comment [-Wcomment]./common.h/*: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]29: :18 ^^1: 1:: packit_o.ccwarningwarning./common.h/* --Joe Kenny: :: '/*' within block comment [-Wcomment]2077^/* version has not been fully tested and some scf-optn test cases do not run: '/*' within block comment [-Wcomment]: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT 1./common.h/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^::/* Revision 1.8 2000/07/10 18:03:34 sbrown ^ /* Major mods based on merge with stable psi-3-2-1 release. Note that this 89 ^ warning./common.h:^ rdone.cc^: :/* AO basis, to avoid difficulties of transforming between MO and AO bases:11 :./common.h scf_iter.cc'/*' within block comment [-Wcomment] 13::47:: ./common.h^: warning:13230: 1warning: 1:::: 12./common.h:1'/*' within block comment [-Wcomment] 1/* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev'/*' within block comment [-Wcomment]:: : warning: 119:warning : ^:/*1: warning'/*' within block comment [-Wcomment]warning warning:'/*' within block comment [-Wcomment]packit_o.cc: : ^: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]21 ./common.h:: /*:90'/*' within block comment [-Wcomment]/* correctly beccause of changes in mid-March 2004 to optking. 1: ^:/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). /* and a whole bunch of other codes has to be fixed to work with such basis sets.1^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFT : ^warning ./common.h/* version has not been fully tested and some scf-optn test cases do not run/* when linear dependencies are present.^ : :./common.h^ warning133'/*' within block comment [-Wcomment]: ^./common.h:^: :rdone.cc 14 scf_iter.cc '/*' within block comment [-Wcomment]78./common.h1::: ./common.h:::48131:/* Started PSI 3 repository 113 :::20/* Revision 1.2 2000/03/28 15:45:31 evaleev::^warning1 1: 1 : :warning:1^warning:packit_o.cc:'/*' within block comment [-Wcomment] : : : warning 22warning'/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment]./common.h: :: : warning :'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]/* -TDC'/*' within block comment [-Wcomment]: 91 :/* Revision 1.5 1999/08/17 19:04:13 evaleev/* '/*' within block comment [-Wcomment]: ^ ^ 1/*warning ^ : : /*/* correctly beccause of changes in mid-March 2004 to optking. ^./common.h./common.h/* calculations. Only done for the RHF case.'/*' within block comment [-Wcomment] warning :: ^./common.h:: ^134rdone.cc15^ /* ./common.h:'/*' within block comment [-Wcomment]79 ::: ^ scf_iter.cc 21:1491./common.h:::1:::packit_o.cc14321: 1 ::::/* Increased the MAX_BASIS and MAXIOFF to 4096warning :warning2311 : warning: :::warning^'/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment]1 : : '/*' within block comment [-Wcomment] :warningwarning'/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] : : /* : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 92: ^/* Changed the default symmetric orthogonalization to the canonical:'/*' within block comment [-Wcomment]/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad/* -TDC /* Revision 1.3 2000/06/02 13:32:14 kenny/*./common.h/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev 1 ^::^^^^ ^16 :./common.h/* Revision 1.4 1999/11/02 23:55:59 localpsi warning./common.h./common.hscf_iter.cc1:rdone.cc./common.h:: :^:::135:80'/*' within block comment [-Wcomment]22 1533 :50 ::::warning1:packit_o.cc:1111: /*:124::::'/*' within block comment [-Wcomment] :: ^warning 1warningwarningwarningwarning : warning:: : : : '/*' within block comment [-Wcomment]: ./common.h '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :warning 96:g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib gprgid.cc | sed 's/^gprgid.o/gprgid.o gprgid.d/g' > gprgid.d /* ^ ./common.h:16:1: warning: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect./* Revision 1.4 2002/12/06 15:50:32 crawdad: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ^^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways./* orthogonalization. Now, if near-linear dependencies in the basis are found,/* map) This entailed adding a pointer array right after the header in the SCF/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev rdtwo.cc./common.h ^^::^^ 1723 ./common.h:::packit_o.cc./common.h:./common.h1711116::::::1361 1::warningwarning :125: warning ::: : warning1 '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : :warning '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as/* The backtransformation of the DIIS error vectors to the AO basis was not ^ /* section of file30 that pointed to all of the data for the SCF caclulation./* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^rdtwo.cc^ : ^./common.h18^ ./common.h ::./common.h./common.h :117::warning24:181371:1:::: '/*' within block comment [-Wcomment] 1:1 1/*: :warning: warningwarning : ^: : warning'/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] : packit_o.cc '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: /* necessary. This is new for the PSI3 execution driver./* mathematically right.26/* Functions were added to libfile30 to account for this and they are ^ :/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^^/* AO basis, to avoid difficulties of transforming between MO and AO bases ^1: rdtwo.cc: warning^./common.h./common.h19./common.h: ::./common.h::'/*' within block comment [-Wcomment]118138:125: ::19: 111:warning:/* 1. Added the capability to do UHF. All of the features available with the::1: :'/*' within block comment [-Wcomment]warning^warningwarning warning : '/*' within block comment [-Wcomment] : : : /* -TDC packit_o.cc'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : /* -TDC and EFV ^27/* incorporated in this code.^ :/* when linear dependencies are present./* longer a square matrix. Had to rework some routines in libfile30, and add some. rdtwo.cc:1 ^^./common.h20:^ :26 : ./common.h:./common.h:warning1./common.h119:1: :::139:'/*' within block comment [-Wcomment] 201: warning::1warning: 1 :/* other refrences have been added for UHF.: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]warning : warning^ /* warning/*'/*' within block comment [-Wcomment]: packit_o.cc:^: '/*' within block comment [-Wcomment]28 '/*' within block comment [-Wcomment]^ /* ^: ./common.hrdtwo.cc/* 1:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: :./common.h27^21 :: :^warning1201:1./common.h : : warning::21./common.h:'/*' within block comment [-Wcomment]1:: :1140 warning'/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment]::/*: '/*' within block comment [-Wcomment] 1 warning:^/* Revision 1.15 2003/08/17 22:57:37 crawdad/* Revision 1.3 2002/04/03 02:06:01 janssen : /* 3. Updated and fixed all of the problems associated with my previous ^'/*' within block comment [-Wcomment]warning: packit_o.cc^^ :'/*' within block comment [-Wcomment] ./common.hrdtwo.cc29 ./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad:::1: 22121/* and a whole bunch of other codes has to be fixed to work with such basis sets.:28^ :: :./common.h:11^warning1:: : ./common.h'/*' within block comment [-Wcomment]warningwarning:: : 141'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] 1 /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: /* Removing libfile30 from the repository. I believe that all code reference warning ^^/* guessing code. The code no longer uses OPENTYPE to specify the type of: '/*' within block comment [-Wcomment]^packit_o.cc./common.h ::3029./common.h/* ^ :::./common.h11122:::: 142 1warningwarning:: :: 1 :warning : warning: 22:: 1warning: In file included from scf_iter_2.cc:36: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* Revision 1.16 2004/05/03 04:32:40 crawdad1 : ^ warning/* Revision 1.4 1999/08/11 19:24:53 evaleev/* Revision 1.7 2000/07/06 20:04:02 sbrown: ./common.h ^'/*' within block comment [-Wcomment]:11^ : ./common.h1scf_iter.cc:/* Revision 1.10 1999/11/11 21:15:13 localpsi::34 143:^: 1 1warning::./common.h: warning: :97'/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]: : /* Major mods based on merge with stable psi-3-2-1 release. Note that this1'/*' within block comment [-Wcomment] : /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ warning^ /* Added capabilities to send the eigenvector to cints for DFT: ./common.h: ./common.h^ '/*' within block comment [-Wcomment]12:: scf_iter.cc1144:::/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)35 1 :warning:^1: :'/*' within block comment [-Wcomment]warning./common.h : :warning98'/*' within block comment [-Wcomment]: /* version has not been fully tested and some scf-optn test cases do not run'/*' within block comment [-Wcomment]: 1/*^/* calculations.: ^ ./common.hwarning^./common.h:13: ::1'/*' within block comment [-Wcomment]scf_iter.cc145: :: 361/*warning:: 1: ^:'/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment]./common.hwarning: '/*' within block comment [-Wcomment] :/* correctly beccause of changes in mid-March 2004 to optking. 99 /* Revision 1.3 1999/08/11 18:39:03 evaleev :/*^^1 ^ : ./common.h./common.h:146warning:scf_iter.cc::: 14:371'/*' within block comment [-Wcomment]1:: :1warning :: '/*' within block comment [-Wcomment]/* OH and in case your wondering who localpsi is, it is the superuser on my pc warning ^: warning '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Added some checks on the lowest eigenvalue of the overlap matrix../common.h ^:/* -TDC ./common.h/* Revision 1.6 2000/07/05 21:47:31 sbrown100 ^ : :./common.h:147:1^15:1: scf_iter.cc1: warning: ::warning: '/*' within block comment [-Wcomment]38 warning'/*' within block comment [-Wcomment] :: /*1/* that contains my psi files.'/*' within block comment [-Wcomment] : ^ ^/* warning ^./common.h:: ./common.h 148:'/*' within block comment [-Wcomment]:./common.h:1 10116:::1 1/* Enabled the code to export the SCF eigenvector to CINTS when doing DFT.:warning: : warning^'/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment] : : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]scf_iter.cc :/* occupation. The keword REFERENCE and MULTP can now be used to indicate any/* Revision 1.2 1999/07/24 18:13:49 crawdad39 /* ^/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: ^ ^1^ ./common.h : :./common.h/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleevrotate_vector.cc'/*' within block comment [-Wcomment] 149./common.h./common.h:warning:: : :^11123: 117102 ::'/*' within block comment [-Wcomment]::/* Added a version of CSCF that can work with CINTS.:11./common.h 1 1::::warning^:/* 17warning : warning:: warning'/*' within block comment [-Wcomment]^warningrdone.cc: 1: '/*' within block comment [-Wcomment] : :51:'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]scf_iter.cc: :1/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.warning40: : :/* Revision 1.9 1999/11/04 19:24:28 localpsi/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^'/*' within block comment [-Wcomment]1/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ warning : ^ ^: ./common.h: ^ '/*' within block comment [-Wcomment]./common.h./common.h150warning ::/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than inrotate_vector.cc:: ./common.h103124 :/* -Ed1'/*' within block comment [-Wcomment]:18::^12 : :11 :^ ./common.h1::1 warning:/* Revision 1.5 2000/06/27 21:12:33 evaleev: :: 18 warningwarning '/*' within block comment [-Wcomment]:^'/*' within block comment [-Wcomment]warning : : warning: 1: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] scf_iter.cc: /* -Daniel/*:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] ^ 41 ^warning./common.h: 1: ::151'/*' within block comment [-Wcomment] : warning1: :'/*' within block comment [-Wcomment] ./common.h warning:: 81'/*' within block comment [-Wcomment]: 1/* .: /*^ ^ warning scf_iter.cc: :'/*' within block comment [-Wcomment]42/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix :1^: warning: '/*' within block comment [-Wcomment]./common.h :104:/*1/* /* AO basis, to avoid difficulties of transforming between MO and AO bases: ^ /* Finish changes to use new include paths for libraries. warning^/* ROHF calculation) This code was moved to occ_fun.c. The code can also/* map) This entailed adding a pointer array right after the header in the SCF : ^/* AO basis, to avoid difficulties of transforming between MO and AO bases ^'/*' within block comment [-Wcomment] ./common.h /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bescf_iter.cc ^^^./common.h :^:rdtwo.cc :82 :43./common.h:19rotate_vector.ccpackit_o.cc1::./common.h23::::131125::113: :::1191:warning1warning : 1::: :warning : warning:warning'/*' within block comment [-Wcomment]: 1: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning /* in G94 and also fixed restarting so that if you have different wavefuntions,: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: ^ '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning : /*./common.h '/*' within block comment [-Wcomment]:^ 105 :1:rdtwo.cc :warning24: :'/*' within block comment [-Wcomment]1 /* when linear dependencies are present.: /* Revision 1.4 2000/06/27 21:08:11 evaleev^warning : '/*' within block comment [-Wcomment]^ ./common.h:20scf_iter.cc:1:: 44warning/* when linear dependencies are present.: : 1^'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]./common.h/*: 20/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global :/* section of file30 that pointed to all of the data for the SCF caclulation./* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no^^1 ^ /* guess at any multplicity in a highspin case, provided enough electrons. :./common.h /* Revision 1.2 2002/03/25 02:17:36 janssen^^ ./common.h: 83packit_o.ccrotate_vector.cc:::warning14/* everything works. Also if you specify no DOCC and SOCC and restart, if the: :^./common.h132:'/*' within block comment [-Wcomment]^21 ::::1/* Fixed a minor string manipulation problem in scf_input.c1: 1^126rdtwo.cc : ::./common.h /* :warning25warning1:warning warning^:: 1: scf_iter.cc'/*' within block comment [-Wcomment]::10645: : : :'/*' within block comment [-Wcomment] :./common.h'/*' within block comment [-Wcomment]11:'/*' within block comment [-Wcomment] : warningwarning:: '/*' within block comment [-Wcomment] warning : warning21 : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]1 :/*/* warning^: ^'/*' within block comment [-Wcomment] scf_iter.cc:46./common.h::1127:: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of /* wavefunctions are different, it will guess again../common.h ^:^22 /* Functions were added to libfile30 to account for this and they are : ./common.h^: 184:./common.h:/* longer a square matrix. Had to rework some routines in libfile30, and add some.1 /* Get rid of tmpl. Use new naming scheme for libipv1 includes.:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdadpackit_o.cc ^warning : ^107 ./common.h:warning::/* Revision 1.3 2000/06/26 19:04:12 sbrown: ^'/*' within block comment [-Wcomment]1: 2233/* Revision 1.7 1999/11/02 18:10:12 evaleev: rotate_vector.cc:'/*' within block comment [-Wcomment]: 11:^:rdtwo.cc::1526: warning^ warning :1scf_iter.cc: :: 47warning:11./common.h::: '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]: : : 128 '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*warning: : warning 1^'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning./common.h :/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.108: :/*'/*' within block comment [-Wcomment]1 ^ : ^ /* incorporated in this code. ./common.hwarning rdtwo.cc:/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: ^^ :23'/*' within block comment [-Wcomment]: 27/* Direct SCF improvedpackit_o.cc :1:34 :./common.h::1/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT/* Added DFT capapbilities to interface with cints using direct scf^1 : 85warningwarning: ^^ :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^warning ./common.h1rotate_vector.cc : :'/*' within block comment [-Wcomment]: scf_iter.cc/* Revision 1.8 1999/11/02 23:55:55 localpsi:./common.h129/* : 4816::23:: warning^:1111^:: :: : '/*' within block comment [-Wcomment]warning./common.h warning : packit_o.cc:warning: warning'/*' within block comment [-Wcomment]: /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev:109: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ^35 ::'/*' within block comment [-Wcomment]/* 11rdtwo.cc/* The backtransformation of the DIIS error vectors to the AO basis was not^:/*:: ^28warning ^warning./common.h:: scf_iter.cc: '/*' within block comment [-Wcomment] :1::./common.h '/*' within block comment [-Wcomment]: 13049warning 24::: :11'/*' within block comment [-Wcomment]1::/* but avoids problems when accuracy is switched and we have to wipe out density : warning^warning/* The backtransformation of the DIIS error vectors to the AO basis was notwarning/* and a whole bunch of other codes has to be fixed to work with such basis sets.: : '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ./common.h'/*' within block comment [-Wcomment]^^/* Started PSI 3 repository : 86^:./common.hrotate_vector.cc :1:rdtwo.cc17/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.24:::29 : 1:^1warning:/* mathematically right. 1/* 3. Updated and fixed all of the problems associated with my previous :: ./common.h:warning /* Revision 1.2 2000/06/22 22:15:02 evaleev'/*' within block comment [-Wcomment]^ : : ^warningpackit_c.cc ^warning 110'/*' within block comment [-Wcomment]/* Revision 1.6 1999/10/22 19:47:17 evaleev : :'/*' within block comment [-Wcomment]: 12:./common.hscf_iter.cc /*packit_o.cc :'/*' within block comment [-Wcomment]36 :11::^^::1:/*25 50 :/* mathematically right. ^rotate_vector.ccwarning: :warning^11:./common.h: :: 18 : '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]131 /* matrices. Also added error message and exit if direct rohf singlet is:warning./common.h: rdtwo.ccwarningwarning:: : 1/*^:'/*' within block comment [-Wcomment]:130'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: ^ 25 :: ./common.hwarning 1 ::: :warning87/* Revision 1.3 2002/12/06 15:50:32 crawdad1./common.h '/*' within block comment [-Wcomment]: :/* -TDC and EFV: :warning^111 '/*' within block comment [-Wcomment] warning1: : ^1: :'/*' within block comment [-Wcomment] :packit_c.cc :'/*' within block comment [-Wcomment]13 ./common.hwarning:: warning:126'/*' within block comment [-Wcomment]: 1: :'/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of: warning/* -TDC and EFV /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev: '/*' within block comment [-Wcomment]^warning ^ : ^'/*' within block comment [-Wcomment] packit_o.cc ./common.h::rotate_vector.cc/* Revision 1.6 1999/11/02 23:55:59 localpsi2637:: /*:/* attempted since it doesn't work.191/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).^ 1 ::^ ^:warningrdtwo.cc1^/* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). : ::'/*' within block comment [-Wcomment] ^warning31^./common.h./common.h warning : ./common.hpackit_c.cc'/*' within block comment [-Wcomment]: /* 1. Added the capability to do UHF. All of the features available with the: 1::::'/*' within block comment [-Wcomment]14 :^132 scf_iter.cc2788:: :warning:/*./common.h :11:1::: 51:'/*' within block comment [-Wcomment]^ 1 :warning1112:warning/* Added a version of CSCF that can work with CINTS.: warning./common.h: :: warning'/*' within block comment [-Wcomment]: : :'/*' within block comment [-Wcomment] 1^ '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]27 warning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: /*rotate_vector.cc ::20: : 1 :^1'/*' within block comment [-Wcomment]:^warning /* necessary. This is new for the PSI3 execution driver./* Shawn Brown - (11/2/99) Modified to the code in a few major ways. /* --Joe Kenny : warning'/*' within block comment [-Wcomment] ^warning^: ./common.h'/*' within block comment [-Wcomment]^ /* : packit_o.cc :/* -Ed '/*' within block comment [-Wcomment]^./common.h::13389packit_c.ccrdtwo.cc/* Revision 1.15 2003/08/17 22:57:37 crawdad^ 38:::: :^1 scf_iter.cc11:./common.h: 1532:/* other refrences have been added for UHF.:: :warning warningwarning:1 52^28: : : 1::: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] 1./common.h:1/* Revision 1.15 2003/08/17 22:57:37 crawdad warningwarning: : warning'/*' within block comment [-Wcomment]: : ^113/*:: '/*' within block comment [-Wcomment]warning /*: 1'/*' within block comment [-Wcomment]:^ '/*' within block comment [-Wcomment] ./common.h warning^: ./common.h:/* -TDC: '/*' within block comment [-Wcomment]28 rdtwo.cc90::^/* Revision 1.5 1999/08/17 19:04:13 evaleev /* packit_c.cc :1133::^ :^:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet1 : warning16 /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleevwarning^ : :./common.h./common.h : : warning'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]:^134'/*' within block comment [-Wcomment]packit_o.cc : 114 : : :1scf_iter.cc:39: :warningwarning: : /* Removing libfile30 from the repository. I believe that all code reference1531'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :::1 :^ /*warning : warning^'/*' within block comment [-Wcomment]warning : : '/*' within block comment [-Wcomment]./common.hpackit_c.cc/* Revision 1.2 2000/03/28 15:45:31 evaleev '/*' within block comment [-Wcomment]:: 2917^:: 11:: ./common.hwarning:warning: 91'/*' within block comment [-Wcomment]: /* 1. Added the capability to do UHF. All of the features available with the: 1'/*' within block comment [-Wcomment]: /* Removing libfile30 from the repository. I believe that all code reference /* Started PSI 3 repositorywarning^: '/*' within block comment [-Wcomment] ^/* Changed the default symmetric orthogonalization to the canonical rdtwo.cc^: /* Revision 1.2 2001/06/29 20:39:29 evaleev^ 34./common.h /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ::scf_iter.cc29./common.h:^ 1::: 54warning /* ROHF calculation) This code was moved to occ_fun.c. The code can also^packit_c.cc1:135::: 18: 1^:'/*' within block comment [-Wcomment] :/* Increased the MAX_BASIS and MAXIOFF to 4096./common.h1:/* to the library have also been properly removed. The current version:warningwarning1packit_o.cc 115 : ^warning: : :: ^1 :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 40warning ./common.h : ./common.h:: warning'/*' within block comment [-Wcomment]92/* other refrences have been added for UHF./*:1: : : ^30'/*' within block comment [-Wcomment] 1^ :warning:scf_iter.cc 1warning: rdtwo.cc::: '/*' within block comment [-Wcomment]warning:: 55'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files.35 : :^11: /* to the library have also been properly removed. The current versionpackit_c.cc/*: : ^warning19^warning : : :./common.h /* orthogonalization. Now, if near-linear dependencies in the basis are found,'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1:/* map) This entailed adding a pointer array right after the header in the SCF^./common.h :96 warning/*: :/* passes all test cases on my systems.30:^1 '/*' within block comment [-Wcomment] ./common.h:/*:/* guess at any multplicity in a highspin case, provided enough electrons. ^warning^./common.h:1 ^ : :136116::^ '/*' within block comment [-Wcomment]packit_c.cc/* Revision 1.6 1999/11/04 19:24:31 localpsirdtwo.cc ./common.h::361: :packit_o.cc20^:1:1warning:: 31: :: warning411::scf_iter.cc '/*' within block comment [-Wcomment]: :1 :warning : warning:warning '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]warning: 56'/*' within block comment [-Wcomment]: : : :warning'/*' within block comment [-Wcomment]/* Revision 1.10 1999/11/11 21:15:13 localpsi'/*' within block comment [-Wcomment]1 : : '/*' within block comment [-Wcomment]^warning : /* -TDC'/*' within block comment [-Wcomment]./common.h /*/* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev:^ /* passes all test cases on my systems.^ ^ ^97 packit_o.cc ::packit_c.cc./common.h./common.h42:132::: ::21131warning1:::: 1:1/* section of file30 that pointed to all of the data for the SCF caclulation. :warning'/*' within block comment [-Wcomment] :warning : : warning/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: ^'/*' within block comment [-Wcomment]/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^^ : ^./common.h /*'/*' within block comment [-Wcomment] : rdtwo.cc./common.h117scf_iter.cc:/* -TDC:^: :1 :5737./common.h137^:: 1 :/* Started PSI 3 repository ::133/* Revision 1.3 1999/08/17 19:04:16 evaleev:warning1 ./common.hwarning:1 warning: :'/*' within block comment [-Wcomment]^ :: :32 ^warning: /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) '/*' within block comment [-Wcomment] packit_c.cc:^ : '/*' within block comment [-Wcomment]warning : : 1'/*' within block comment [-Wcomment]packit_o.cc '/*' within block comment [-Wcomment]22:./common.h: : :warning43: 198::'/*' within block comment [-Wcomment]1 ::warning1: '/*' within block comment [-Wcomment]warning:: /*'/*' within block comment [-Wcomment] warning/* Functions were added to libfile30 to account for this and they are/*^ : ^'/*' within block comment [-Wcomment]^ ./common.hpackit_c.cc::23/*:./common.h 33:/* Revision 1.14 2002/12/22 17:01:14 evaleev1^:118/* in G94 and also fixed restarting so that if you have different wavefuntions, : 1::^ ^1/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no./common.h warningwarning: :./common.h/* map) This entailed adding a pointer array right after the header in the SCFscf_iter.cc :: '/*' within block comment [-Wcomment]: :^^ 99'/*' within block comment [-Wcomment]warning34/* Changed the default symmetric orthogonalization to the canonical:581 :: rdtwo.cc: '/*' within block comment [-Wcomment]:^ 1warning./common.h: ::38 1 :'/*' within block comment [-Wcomment]138:: /* Revision 1.5 1999/11/04 19:24:30 localpsi :packit_o.cc1:144 warning/* Revision 1.14 2002/12/22 17:01:14 evaleev::: warning^: 1warning/* incorporated in this code.: warning ^: '/*' within block comment [-Wcomment]^: '/*' within block comment [-Wcomment] : packit_c.cc./common.h'/*' within block comment [-Wcomment]: 34 warning'/*' within block comment [-Wcomment]: ./common.h :: 24:1'/*' within block comment [-Wcomment]:119:: 1 1:warning: : warning'/*' within block comment [-Wcomment]: warning '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop../common.h :120^: 1: warning./common.h: :'/*' within block comment [-Wcomment]35 :1: warning: '/*' within block comment [-Wcomment] /*/* everything works. Also if you specify no DOCC and SOCC and restart, if the /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix^ /* OH and in case your wondering who localpsi is, it is the superuser on my pc^/* section of file30 that pointed to all of the data for the SCF caclulation. ^ ^scf_iter.cc ^/* longer a square matrix. Had to rework some routines in libfile30, and add some../common.hpackit_c.cc ::/* orthogonalization. Now, if near-linear dependencies in the basis are found,59 rdtwo.cc ^:./common.h:36: 39^: packit_o.cc25::451/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.:1::100:./common.h1:: 1391^:: /* 3. Updated and fixed all of the problems associated with my previous 1 ::warning : 1warning : warning'/*' within block comment [-Wcomment]1 : warningwarning:: ^./common.h : :'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]35./common.h warning'/*' within block comment [-Wcomment]warning ::: 121 : 1:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^/* ^ ./common.h./common.h::3736:/* in G94 and also fixed restarting so that if you have different wavefuntions,1: :/* wavefunctions are different, it will guess again.1^ /* that contains my psi files. : ^warning ^packit_c.ccwarning : :scf_iter.cc: '/*' within block comment [-Wcomment]26:./common.h'/*' within block comment [-Wcomment]/* Functions were added to libfile30 to account for this and they are : 160: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be:^ :101 : ^/* guessing code. The code no longer uses OPENTYPE to specify the type of1warning1: :rdtwo.cc:'/*' within block comment [-Wcomment]: ^packit_o.cc /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT40warning::./common.hwarning : ^1 46:: 122'/*' within block comment [-Wcomment]: ::/* Merging the gbye-file30 branch into the main trunk../common.h'/*' within block comment [-Wcomment]/* Revision 1.13 2002/11/24 22:52:17 crawdad 1/*1 : 140warning: /*:^^ :: /* everything works. Also if you specify no DOCC and SOCC and restart, if the'/*' within block comment [-Wcomment] ^^ warning1./common.h ./common.hwarningpackit_c.cc: :^scf_iter.cc: ::::'/*' within block comment [-Wcomment]27 '/*' within block comment [-Wcomment]61 37./common.h::38102 : :warning1: ::111:'/*' within block comment [-Wcomment]: 1/* incorporated in this code.: : warning: ^ warning: warningwarning: : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: rdtwo.cc'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] 41:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^/* ^ /* occupation. The keword REFERENCE and MULTP can now be used to indicate anyrdtwo.cc./common.h:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no /* wavefunctions are different, it will guess again.: 42 :^^39 ^1:packit_o.cc1 :./common.h::/* Revision 1.9 1999/11/04 19:24:28 localpsi123: /* Revision 1.5 1999/11/02 23:56:00 localpsi^packit_c.cc warning:47/* Merging the gbye-file30 branch into the main trunk. :: warning1: ^28./common.h:1: ^ ::'/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets.1'/*' within block comment [-Wcomment]: warning^: /* to the library have also been properly removed. The current version'/*' within block comment [-Wcomment]./common.h :^141:1/* : warning 103 warningwarning^:: ./common.h./common.h: : 1::'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:3830packit_c.cc :::warning1129/*::: : '/*' within block comment [-Wcomment]1^/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.warningwarning : /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: : ^./common.h '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment] : ^: 142./common.h '/*' within block comment [-Wcomment]:/* -TDC/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: 1./common.h/* passes all test cases on my systems. 23::^ ^: 124/* Revision 1.4 1999/11/02 23:55:58 localpsi ^ 1warning./common.h: ./common.h: ::1^: ./common.h'/*' within block comment [-Wcomment] 39::104packit_c.cc warning: 31::30: 1warning:1/* Revision 1.4 1999/08/11 19:24:53 evaleev::'/*' within block comment [-Wcomment]1: : ^ 1:'/*' within block comment [-Wcomment] warning: warning: : ./common.hwarningwarning/* The backtransformation of the DIIS error vectors to the AO basis was not'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:143: : /* ROHF calculation) This code was moved to occ_fun.c. The code can also :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^/*^1 :/* -TDC^/* in G94 and also fixed restarting so that if you have different wavefuntions,./common.h: ./common.h: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.24warning^ 125^./common.h: : :./common.h :1'/*' within block comment [-Wcomment]^1:40./common.h:: 32:: 105 packit_c.cc::1warning:warning: 311:: 1::'/*' within block comment [-Wcomment] :1/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.'/*' within block comment [-Wcomment] warning: warningwarning: ^/* mathematically right.: : '/*' within block comment [-Wcomment] warning '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* guess at any multplicity in a highspin case, provided enough electrons.: ^./common.h '/*' within block comment [-Wcomment]:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad^/* 144 ./common.h: :^./common.h/*/* everything works. Also if you specify no DOCC and SOCC and restart, if the25^ 1: ::126^./common.h^1./common.h : : ::warning141packit_c.cc33 ./common.h: ::::warning: '/*' within block comment [-Wcomment]1321: 106'/*' within block comment [-Wcomment]warning ::1::1 : /*: :'/*' within block comment [-Wcomment]warning ^/* -TDC and EFV warning : warning/*: warning'/*' within block comment [-Wcomment]^: '/*' within block comment [-Wcomment]./common.h:: '/*' within block comment [-Wcomment]^ 145'/*' within block comment [-Wcomment] ./common.h:: /* Removal of mxcoef stuff for chkpt runs. ./common.h/* Revision 1.14 2002/12/22 17:01:14 evaleev261:^: :1/* wavefunctions are different, it will guess again. /* 1. Added the capability to do UHF. All of the features available with the 127^./common.h:: warning : 42 ^: ^1./common.h:warning '/*' within block comment [-Wcomment] ::1: ./common.hpackit_c.cc 34:'/*' within block comment [-Wcomment]::warning: 10733/* Revision 1.3 1999/08/11 18:39:03 evaleev: 1warning: :/*'/*' within block comment [-Wcomment]:: 1^1 '/*' within block comment [-Wcomment]: :^warning ./common.h: : warning/* Revision 1.7 1999/11/02 18:10:12 evaleevwarning/* -TDC146./common.h'/*' within block comment [-Wcomment]: : :: '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment]^ 127./common.h :::./common.h/* 143: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop./* other refrences have been added for UHF.warning::128^ : warning1: ^^'/*' within block comment [-Wcomment]:: 1 ./common.h./common.h '/*' within block comment [-Wcomment]::packit_c.cc:35warning 108::: warning:34/* Added some checks on the lowest eigenvalue of the overlap matrix.1: 1:: :1: ^ warningwarning : : '/*' within block comment [-Wcomment]/*/* Revision 1.15 2003/08/17 22:57:37 crawdad /*^^ ^ ./common.h./common.h::./common.h:402844:::111: :: warningwarning warning: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad^/* Removing libfile30 from the repository. I believe that all code reference/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^^^./common.h :./common.h36./common.h./common.h::::4129:451:::111 : ::warning warning: : warningwarning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad/* to the library have also been properly removed. The current version /* Removal of mxcoef stuff for chkpt runs.^ /* Minor fixes related to libchkpt conversion. ^ ^./common.h:30 ^ :./common.h./common.h:./common.h1:37::42:init_scf.cc:146: 12::1warning: 1:: 1warning: '/*' within block comment [-Wcomment]:: warning '/*' within block comment [-Wcomment]warningwarning: /* passes all test cases on my systems.: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* -TDC/* Merging the gbye-file30 branch into the main trunk. ^ ^ /* -TDC ^^ ./common.h/* Revision 1.11.4.1 2004/04/06 21:29:05 crawdad :./common.h ^ ./common.h./common.h31:init_scf.cc:::43:47381:13:::: 1111:warning::: : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warningwarningwarning : : : /* -TDC'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/*'/*' within block comment [-Wcomment] ^ /*/* -TDC^/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ./common.h ^^:./common.h^ 32: ./common.h./common.h:144init_scf.cc::::1:3948 :14::warning :11: warning'/*' within block comment [-Wcomment]1::: : '/*' within block comment [-Wcomment] /* warningwarning warning: '/*' within block comment [-Wcomment]^: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ./common.h:33^/*/* The backtransformation of the DIIS error vectors to the AO basis was not: /* Revision 1.12 2002/04/03 02:06:01 janssen 1 ^./common.h^^ : : init_scf.cc45./common.h./common.h:warning:::40: 15491:'/*' within block comment [-Wcomment]:::1 1: 1 ::warningwarning/* Revision 1.14 2002/12/22 17:01:14 evaleev : : warning ^warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] : /* Minor fixes related to libchkpt conversion../common.h'/*' within block comment [-Wcomment] /* mathematically right. :/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^34/* Finish changes to use new include paths for libraries. ^ : ^1^init_scf.cc./common.h ./common.h: :::41 1646./common.h:warning:::501: 11:1::'/*' within block comment [-Wcomment]:: warningwarningwarningwarning: '/*' within block comment [-Wcomment]: : : /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ /*/* -TDC ./common.h/* -TDC and EFV/* Removal of mxcoef stuff for chkpt runs. ^^: ^^ 35 ./common.h:./common.hinit_scf.cc:./common.h::1:17:4751: :42:11warning: 1:1: ::'/*' within block comment [-Wcomment] : warning warning/*warning: warning: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ ./common.h:/*/* Revision 1.11 2002/03/25 02:51:57 janssen/* -TDC/* 36 ^ :^^^init_scf.cc:1 ./common.h18:./common.h./common.h:52::: :1148warning43:::: :'/*' within block comment [-Wcomment] 11: warningwarning: : : /* Revision 1.13 2002/11/24 22:52:17 crawdad '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]warning : ^ : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ./common.h/* Revision 1.11 2003/08/17 22:57:37 crawdad/* ^:37 :^^ ./common.h:1 ./common.h:4453: ::11::/* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1:: warning : warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. /* longer a square matrix. Had to rework some routines in libfile30, and add some.^ ./common.h^: 50:packit_o.cc1:: warning: '/*' within block comment [-Wcomment]48 :1139/*: warnings ^ generated. warning: ./common.h'/*' within block comment [-Wcomment] :/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT 51:1^: warning: packit_o.cc'/*' within block comment [-Wcomment] :49/* Revision 1.11 2002/03/25 02:51:57 janssen ^:1 : ./common.h:52warning: '/*' within block comment [-Wcomment] :1/* and a whole bunch of other codes has to be fixed to work with such basis sets. :^ warning: '/*' within block comment [-Wcomment]packit_o.cc :50/* libciomr.h -> libciomr/libciomr.h: ^ 1:./common.h warning:53: :'/*' within block comment [-Wcomment] 1:/* warning^: '/*' within block comment [-Wcomment] /* packit_o.cc^ :./common.h:5154:In file included from :rdone.cc11:::56 warning: '/*' within block comment [-Wcomment] warning: /* Revision 1.2 1999/07/24 18:13:53 crawdad: ./common.h ^'/*' within block comment [-Wcomment]: 10:packit_o.cc1: /* Revision 1.10 2001/06/29 20:39:27 evaleev: warning: 52^'/*' within block comment [-Wcomment]:1 ./common.h : :55/* Revision 1.16 2004/05/03 04:32:40 crawdadwarning: : '/*' within block comment [-Wcomment]1:^ warning ./common.h/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.: '/*' within block comment [-Wcomment] : 11/* Modified cscf to use libpsio to store supermatrix files.^: 1In file included from ^ packit_o.cc:rotate_vector.cc./common.h:53 ::56:warning25: :1: ./common.h1:'/*' within block comment [-Wcomment] :: 10:warningwarning/* Major mods based on merge with stable psi-3-2-1 release. Note that this 1: : ^:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h/* -Daniel warning/*: :12:^ '/*' within block comment [-Wcomment]1^ packit_o.cc: :54 /* Revision 1.16 2004/05/03 04:32:40 crawdad./common.h::warning 571: '/*' within block comment [-Wcomment]^:: 1 '/*' within block comment [-Wcomment]./common.h:warning/* version has not been fully tested and some scf-optn test cases do not run :11 ^ :: /* 3. Updated and fixed all of the problems associated with my previouswarning./common.h:131'/*' within block comment [-Wcomment] : :: ^'/*' within block comment [-Wcomment]/* 1 warning: rdtwo.cc:/* Revision 1.9 2001/01/04 14:13:34 sbrown^: warning: '/*' within block comment [-Wcomment]43 '/*' 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/<>/include -I/<>/src/lib -I../../../src/lib form_vec.cc | sed 's/^form_vec.o/form_vec.o form_vec.d/g' > form_vec.d 1 warning'/*' within block comment [-Wcomment]warning/* correctly beccause of changes in mid-March 2004 to optking.init_scf.cc'/*' within block comment [-Wcomment] :./common.h./common.h : /* Major mods based on merge with stable psi-3-2-1 release. Note that this'/*' within block comment [-Wcomment] : :warning19 :^:/* ^'/*' within block comment [-Wcomment]: :warning1warning58 :147 ^./common.h'/*' within block comment [-Wcomment]: /* Direct SCF improved:: 1: 1./common.h: '/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment] packit_c.cc:: :warning14 warning ./common.h: : 12: ::'/*' within block comment [-Wcomment]35 warning:: '/*' within block comment [-Wcomment]1/* Merging the gbye-file30 branch into the main trunk./*129 :^1'/*' within block comment [-Wcomment] : :1 ::/* Revision 1.8 1999/11/02 23:55:55 localpsi warning ^: 1 /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad warning warning: : '/*' within block comment [-Wcomment]:./common.h ^/*'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.h::warning^ ^./common.h 5438:/* guessing code. The code no longer uses OPENTYPE to specify the type of1: : :: 1/* -TDC: '/*' within block comment [-Wcomment] 109./common.h^ ^ ./common.h/* Removing libfile30 from the repository. I believe that all code referencewarning :/* Fixed the problem with iconv: The new versions of linux had iconv already: warning:: 1^45/*:^1 : rdtwo.cc./common.h./common.h'/*' within block comment [-Wcomment]148: :'/*' within block comment [-Wcomment]:::59 : 1^warning 4415::init_scf.cc/* version has not been fully tested and some scf-optn test cases do not run: : warning:'/*' within block comment [-Wcomment]: 11:: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a/* -TDC^warning./common.h: 1'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment]:warning20: :/* Revision 1.10 2001/06/29 20:39:27 evaleev 130 '/*' within block comment [-Wcomment]: ^^./common.h :^1./common.hwarning:warning391 : :: : ::13packit_c.cc '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]1 ::warning ::warning136:: 55 /* Revision 1.2 1999/07/24 18:13:49 crawdadwarning: /*: '/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion.: ^: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. warning^/*: 1 ^ : '/*' within block comment [-Wcomment]: ./common.h /* assigned to something else so I changed all references of it to scf_conv.^^ ./common.h ./common.h:warning:: ./common.h :warning46: :40'/*' within block comment [-Wcomment]^::116149/* occupation. The keword REFERENCE and MULTP can now be used to indicate any./common.h '/*' within block comment [-Wcomment]:1 /* Revision 1.6 1999/10/22 19:47:17 evaleev ::: ./common.h^::110 warning11warning60: ::1: ^::/* correctly beccause of changes in mid-March 2004 to optking.'/*' within block comment [-Wcomment]/* to the library have also been properly removed. The current version 1:rdtwo.cc'/*' within block comment [-Wcomment] warning ./common.h:^ : warning/* map) This entailed adding a pointer array right after the header in the SCF: ^'/*' within block comment [-Wcomment]^: warning45init_scf.cc:: 1/* Modified cscf to use libpsio to store supermatrix files.'/*' within block comment [-Wcomment] /* -TDC131packit_c.ccwarning::: ::21 warning./common.h : /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad1'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment] ^ /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning37:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: 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] 1: warning: '/*' within block comment [-Wcomment]/* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62^:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ packit_c.cc:: 39:1/* Added Unrestricted Kohn-Sham DFT.: warning: '/*' within block comment [-Wcomment] ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: scf_iter.cc./common.h'/*' within block comment [-Wcomment] :: 47^62: :/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in11./common.h :: :^ warningwarning132: : :'/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]: 1: 18 :warning/* /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.1: ^ :'/*' within block comment [-Wcomment] ^ ./common.hwarning/*scf_iter.cc::./common.h: 48:14::'/*' within block comment [-Wcomment]^ :63561 1::./common.h: :warning11: : :'/*' within block comment [-Wcomment]:133/* AO basis, to avoid difficulties of transforming between MO and AO baseswarning : : warning1warning/* -TDC'/*' within block comment [-Wcomment]^: :'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ^./common.h/* Revision 1.12 2002/04/03 02:06:01 janssenwarning: /* : /*'/*' within block comment [-Wcomment]^19./common.h^ :: ^./common.h115./common.h /* Revision 1.5 1999/08/17 19:04:13 evaleev::::scf_iter.cc49: 157:64:warning^::1: 1 1::'/*' within block comment [-Wcomment]:warning./common.h warning : :warning134/* when linear dependencies are present.: '/*' within block comment [-Wcomment]warning: : :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1 /* ^ :/* Finish changes to use new include paths for libraries.^ /* 1. Added the capability to do UHF. All of the features available with the ./common.h/* Revision 1.9 2001/01/04 14:13:34 sbrownwarning^ :./common.h20 : '/*' within block comment [-Wcomment] ^:16::^ ./common.h 11 :scf_iter.cc:::./common.h50/* Changed the default symmetric orthogonalization to the canonical65 warning: :warning:: 1^ 1: 58:'/*' within block comment [-Wcomment]:./common.h:'/*' within block comment [-Wcomment]1 : :warning135warning/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* : :1 : '/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]:^ ^: /* other refrences have been added for UHF.warning./common.h '/*' within block comment [-Wcomment]/* : :./common.h ^17:'/*' within block comment [-Wcomment]^ :21 /* Fixed the problem with iconv: The new versions of linux had iconv already scf_iter.cc^1:./common.h: :1::/* orthogonalization. Now, if near-linear dependencies in the basis are found,66 ./common.h: 51 :^ warning59warning:1:: ./common.h::: 1 '/*' within block comment [-Wcomment] 1136'/*' within block comment [-Wcomment]:warning:: : 1warning/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in'/*' within block comment [-Wcomment]/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdadwarning:: : '/*' within block comment [-Wcomment] ^/* ^'/*' within block comment [-Wcomment] warning ^ : ./common.h/* Revision 1.11 2002/03/25 02:51:57 janssen '/*' within block comment [-Wcomment]/* assigned to something else so I changed all references of it to scf_conv../common.h :18scf_iter.cc :^::^22 167 :/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be:./common.h:1./common.h ^:1:::warning 52 60: :./common.hwarningwarning:1'/*' within block comment [-Wcomment]:: : 1: 137'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: : warningwarning1/* AO basis, to avoid difficulties of transforming between MO and AO bases : : :^/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.'/*' within block comment [-Wcomment]/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a'/*' within block comment [-Wcomment] ./common.h warning^:^: /* '/*' within block comment [-Wcomment]/* libciomr.h -> libciomr/libciomr.h 19 ^ :./common.hscf_iter.cc ^1:: ./common.h:2368/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no./common.h: :: :611warning1^53::: '/*' within block comment [-Wcomment]: :1 warning./common.h:1:warninggprgid.cc: :/* when linear dependencies are present.138 : :'/*' within block comment [-Wcomment] :warning'/*' within block comment [-Wcomment]9warning^1: :: :/* map) This entailed adding a pointer array right after the header in the SCF'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment] ./common.h/* The backtransformation of the DIIS error vectors to the AO basis was not : warning:20 ^ : /*'/*' within block comment [-Wcomment]/* Revision 1.8 2000/12/05 19:40:02 sbrown:^ warning: 1 scf_iter.cc:^'/*' within block comment [-Wcomment] ^:./common.h69 :24'/*' within block comment [-Wcomment] ./common.h/* passes all test cases on my systems./*:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict./* Revision 1.2 1999/08/17 19:04:15 evaleev/* incorporated in this code./* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singletwarning: 1^ : 63^^: ^^'/*' within block comment [-Wcomment]: ^ ./common.h 1 rdtwo.ccpackit_c.ccwarning:::init_scf.cc/*./common.hgprgid.cc:: 150 46 :::40'/*' within block comment [-Wcomment]:warning:^2211110: : 11 :::1:'/*' within block comment [-Wcomment]:111/* mathematically right.: ./common.h ::: warning:/*warning ^: warning21 : warningwarningwarning '/*' within block comment [-Wcomment]: :^'/*' within block comment [-Wcomment]: : : 1'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h: ./common.h :/* -Daniel :25/*/* -TDC warning64: ^/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^: :1/* Changed the default symmetric orthogonalization to the canonical ^ packit_c.cc'/*' within block comment [-Wcomment]/* 1. Added the capability to do UHF. All of the features available with the1./common.h: ^ : : :^ init_scf.cc:41rdtwo.cc warning^151 23::warning: :1:147: gprgid.cc'/*' within block comment [-Wcomment]./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad::1:'/*' within block comment [-Wcomment]: : ^ :1 /* -TDC and EFV11112 warningwarning: ::: : warning^./common.h11'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning: :/* Revision 1.7 2000/10/13 19:51:19 evaleev:: : '/*' within block comment [-Wcomment]22./common.h '/*' within block comment [-Wcomment] ::^/*warningwarning/* 126 : : ::^./common.h/* 3. Updated and fixed all of the problems associated with my previous'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ 1/* longer a square matrix. Had to rework some routines in libfile30, and add some. : warning: : 65 '/*' within block comment [-Wcomment] ^ :init_scf.cc1/* guess at any multplicity in a highspin case, provided enough electrons.^^ warning:: :packit_c.cc ^ '/*' within block comment [-Wcomment]24 : warning42/*./common.h:::: rdtwo.cc'/*' within block comment [-Wcomment]: ./common.h^1::1/* other refrences have been added for UHF.139 48 41 :warning: :warning:./common.h1/* orthogonalization. Now, if near-linear dependencies in the basis are found,: ^'/*' within block comment [-Wcomment]^1 : 1:'/*' within block comment [-Wcomment]27: ::./common.hgprgid.cc ::warning /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. :warning121: warning 113: ^::1 '/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]1 :warning '/*' within block comment [-Wcomment]./common.h :: warning : '/*' within block comment [-Wcomment]: /*23warning'/*' within block comment [-Wcomment]: /* Revision 1.10 2003/04/10 20:36:01 crawdad:'/*' within block comment [-Wcomment]^/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. 1 /* guessing code. The code no longer uses OPENTYPE to specify the type of^rdtwo.cc:^ /* ^:/* Revision 1.15 2003/08/17 22:57:37 crawdad warning /* Removal of mxcoef stuff for chkpt runs.49 :init_scf.cc: packit_c.cc./common.h^ ^1:'/*' within block comment [-Wcomment]25:::1 ^ : 43warning66:::1./common.h./common.h::./common.h: 1'/*' within block comment [-Wcomment] :114 28/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: :warning:warning1:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT142^ : warning: gprgid.cc:: :'/*' within block comment [-Wcomment]1 : '/*' within block comment [-Wcomment]: 13 ^: '/*' within block comment [-Wcomment] warning:warning1 /* Revision 1.5 1999/08/17 19:04:16 evaleev warning: ./common.h: /*: : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] ^^warning'/*' within block comment [-Wcomment] 140/* The backtransformation of the DIIS error vectors to the AO basis was not : '/*' within block comment [-Wcomment]: ./common.hrdtwo.cc 1^::67:/* -TDC 50: :1^./common.hwarning:1: :: 24 :./common.h'/*' within block comment [-Wcomment]warningwarning /* Removing libfile30 from the repository. I believe that all code reference1 :: : warning: /* Modifications to cscf to account for *very* large cases. Mainly converted^ 43'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^:./common.h '/*' within block comment [-Wcomment] 1:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a^ : ^29 init_scf.cc :packit_c.cc:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning26./common.h1:: : :'/*' within block comment [-Wcomment]:144^/* mathematically right.warning : 115'/*' within block comment [-Wcomment]: : : /*gprgid.cc/* Revision 1.6 2000/08/23 17:15:16 sbrown11: :^ : ^/* and a whole bunch of other codes has to be fixed to work with such basis sets.warning : ^14 warning : warning^: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical: ./common.h./common.h'/*' within block comment [-Wcomment]: ./common.h25: 68'/*' within block comment [-Wcomment]/* to the library have also been properly removed. The current version1 :^: :: 1./common.h^: 44warningrdtwo.cc1: 141:: ::51 ./common.hwarning:: 11'/*' within block comment [-Wcomment]: 1warning::'/*' within block comment [-Wcomment]:: : 30 : warningwarning'/*' within block comment [-Wcomment]warning1: : : :'/*' within block comment [-Wcomment]/* map) This entailed adding a pointer array right after the header in the SCF'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* terms to unsigned ints and more carefully computed pk-block sizes to avoid /* -TDC and EFV warning/*^^^ : '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^init_scf.cc ./common.h ./common.h::27./common.h:^1::116: 142/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad26 ::1/* passes all test cases on my systems.: /* longer a square matrix. Had to rework some routines in libfile30, and add some.packit_c.cc :^1warning1 ^:^: :1: :warning : /* Added portions to separate out the correlation and exchange energy at the 45 :/* orthogonalization. Now, if near-linear dependencies in the basis are found,gprgid.cc'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]./common.hwarning ./common.h^:warning 1 : 15 ::45: ::1 : warning:: ^1'/*' within block comment [-Wcomment]/* overflows.'/*' within block comment [-Wcomment] 31:'/*' within block comment [-Wcomment]./common.h : warning: rdtwo.cc::^ warning69: 152: : 1: ::'/*' within block comment [-Wcomment]warning /*warninginit_scf.cc'/*' within block comment [-Wcomment] 1: '/*' within block comment [-Wcomment]: : warning:^'/*' within block comment [-Wcomment]28: :warning/* section of file30 that pointed to all of the data for the SCF caclulation. '/*' within block comment [-Wcomment]1: ^: ./common.h /* Revision 1.4 1999/08/11 19:24:53 evaleev./common.h'/*' within block comment [-Wcomment] /* -TDC^ ::warning117: '/*' within block comment [-Wcomment] 27::/* section of file30 that pointed to all of the data for the SCF caclulation.1 /* Minor fixes related to libchkpt conversion.^ 1^: ./common.h :: ./common.h^./common.h 143/* -TDC:warning:: :'/*' within block comment [-Wcomment]warning/* ROHF calculation) This code was moved to occ_fun.c. The code can also 1^4632scf_iter.cc : ^: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT :^::1'/*' within block comment [-Wcomment] init_scf.ccpackit_c.cc1 70:: warningwarning::29:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will begprgid.cc :: : '/*' within block comment [-Wcomment]/* end the calculation as well as do the consistency check on the integrated 46::11 :16warning:: '/*' within block comment [-Wcomment] 1^: ^ 1'/*' within block comment [-Wcomment] : /* Functions were added to libfile30 to account for this and they arewarning./common.hrdtwo.cc/* Revision 1.15 2003/08/17 22:57:37 crawdad: warning : :^:/* -TDC warningwarning/*: '/*' within block comment [-Wcomment]53 70 ^: : '/*' within block comment [-Wcomment] ::./common.h^ '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ 11: ./common.h :./common.h :118 ./common.h:::warning33: :/*:warning128:47'/*' within block comment [-Wcomment]1 : ^ ::1init_scf.cc:'/*' within block comment [-Wcomment] warningwarning/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.1:: : 30: '/*' within block comment [-Wcomment] : :'/*' within block comment [-Wcomment]warning^ 1 : /* Functions were added to libfile30 to account for this and they are/* density.warning/* guess at any multplicity in a highspin case, provided enough electrons.: '/*' within block comment [-Wcomment] warning^ ./common.h^:: 144^:: 1/* and a whole bunch of other codes has to be fixed to work with such basis sets.:/* incorporated in this code. warningscf_iter.cc: ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no^ :: packit_c.cc^: 47/*:^ ^71./common.h:711/*:./common.h1 ^ :gprgid.cc: 1 :warning: 119 rdtwo.ccwarning:: ^/* Removing libfile30 from the repository. I believe that all code reference: 34^: :./common.h::/* Revision 1.9 2002/11/24 22:52:17 crawdad17'/*' within block comment [-Wcomment]: 1 ::'/*' within block comment [-Wcomment]./common.h154145 warning./common.h :1: ::1:^: /*warning48:29 :1'/*' within block comment [-Wcomment]: :init_scf.cc:warning1warning : '/*' within block comment [-Wcomment]^warning1:: :31: warning/* incorporated in this code. /*: :/* '/*' within block comment [-Wcomment]warning :'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ^^packit_c.cc'/*' within block comment [-Wcomment]: : warning1 /* 48^./common.h'/*' within block comment [-Wcomment]: : :scf_iter.cc^: :'/*' within block comment [-Wcomment]72 72warning1gprgid.cc ::./common.h1: ::/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.1 :^: 18 '/*' within block comment [-Wcomment]: 120 warningwarning:./common.hwarning/* Revision 1.3 1999/08/11 18:39:03 evaleev: 1: ^: /* Revision 1.12 2002/04/03 02:06:01 janssen1 :: 35: warning:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^./common.h :'/*' within block comment [-Wcomment]1/* longer a square matrix. Had to rework some routines in libfile30, and add some.: warning:: ./common.h146/* to the library have also been properly removed. The current version :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* Merging the gbye-file30 branch into the main trunk.: 1 ^/*^ 49:warning rdtwo.cc^: : warning^./common.h: 551'/*' within block comment [-Wcomment]: :/* Revision 1.5 2000/07/10 18:03:30 sbrown:scf_iter.cc:init_scf.cc'/*' within block comment [-Wcomment]/* Revision 1.3 1999/08/17 19:04:16 evaleev /* 30 1::: 73:: 1^^^ 1 warning32:/* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev :warning packit_c.cc: :/* 3. Updated and fixed all of the problems associated with my previous warning./common.h./common.h: warning:'/*' within block comment [-Wcomment]491^^ : ::'/*' within block comment [-Wcomment]: ::1 '/*' within block comment [-Wcomment]./common.h36:73121: '/*' within block comment [-Wcomment] : gprgid.cc::11 :warningwarning:1/* Added some checks on the lowest eigenvalue of the overlap matrix.:: : 19: : warning'/*' within block comment [-Wcomment]warning: : 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ warning : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: /* Finish changes to use new include paths for libraries. warning/* -TDC: ^./common.h :^'/*' within block comment [-Wcomment]/* passes all test cases on my systems../common.h 147: 50 /* Revision 1.13 2002/11/24 22:52:17 crawdad^init_scf.cc :::./common.h /* 3. Updated and fixed all of the problems associated with my previous1 331:^:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT:^:31 : 1^1 ./common.hscf_iter.cc::/* Enabling cscf to send over just the occupied SCF eigenvector for DFTwarning rdtwo.cc/* Changed the default symmetric orthogonalization to the canonicalwarning : :^37: 74 :: 1^'/*' within block comment [-Wcomment] : 56/* guessing code. The code no longer uses OPENTYPE to specify the type of'/*' within block comment [-Wcomment] :warning/* Added a version of CSCF that can work with CINTS.warning:./common.h: warning/*: 1packit_c.cc: : :1^ '/*' within block comment [-Wcomment]/*: :'/*' within block comment [-Wcomment]50^74'/*' within block comment [-Wcomment]: ^warning ^warning : : ./common.h: : '/*' within block comment [-Wcomment]/*: 1'/*' within block comment [-Wcomment]1gprgid.cc./common.h:122:./common.h /* -TDC : :warning20 :1481: 51^:: :warning::^1 '/*' within block comment [-Wcomment]1: 1 :: /* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment] warninginit_scf.cc: :'/*' within block comment [-Wcomment] ./common.h :^32:: warningwarning/* guessing code. The code no longer uses OPENTYPE to specify the type ofwarning 341: : '/*' within block comment [-Wcomment]: ./common.h::'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]:1 : 38warning /* and a whole bunch of other codes has to be fixed to work with such basis sets.scf_iter.cc :^1 : warning'/*' within block comment [-Wcomment]: /* -Ed:rdtwo.cc/* calculations. Only done for the RHF case.: 75 :warning/* '/*' within block comment [-Wcomment] : ^57: /* orthogonalization. Now, if near-linear dependencies in the basis are found,^ ^^ 1:'/*' within block comment [-Wcomment] :./common.h./common.h1/* Revision 1.2 1999/07/24 18:13:49 crawdad/* -TDC :/* Revision 1.11 2002/03/25 02:51:57 janssen33:packit_c.cc :warning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any75: warning ^^::1 51:'/*' within block comment [-Wcomment]: ^ :^:1/* Revision 1.8.2.1 2002/07/29 23:08:30 evaleev '/*' within block comment [-Wcomment] ./common.h warning./common.h: 1'/*' within block comment [-Wcomment]: /*:./common.h./common.h:::149 ^ 39:12352 :warningwarning ^:::1: : '/*' within block comment [-Wcomment] 111:init_scf.cc :warning'/*' within block comment [-Wcomment] : rdtwo.cc:/* :: /* Revision 1.14 2002/12/22 17:01:14 evaleev '/*' within block comment [-Wcomment]: 58warning:^1 :35warning : : ^ warning :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment] ./common.hwarning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: ^ :./common.h::'/*' within block comment [-Wcomment]scf_iter.cc :/*7676:34:: warning : ^111'/*' within block comment [-Wcomment]: ::./common.h warning :: warningwarning'/*' within block comment [-Wcomment]40: : '/*' within block comment [-Wcomment] :/* libciomr.h -> libciomr/libciomr.h/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be '/*' within block comment [-Wcomment]1 :^^^ warning ./common.h: /* Revision 1.4 1999/07/24 18:13:54 crawdad./common.h: '/*' within block comment [-Wcomment]packit_c.cc:53^ :124:12 1:521 warning::rdtwo.cc:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.s generated. :/* Revision 1.4 2000/06/22 22:14:58 evaleev1 warningwarning^59 ^:: : :'/*' within block comment [-Wcomment]/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad '/*' within block comment [-Wcomment]./common.h/*1/* A major set of changes designed to convert all psi modules to use libchkpt.:^ warning ./common.h./common.h ::^150^: : 4177warning : '/*' within block comment [-Wcomment]./common.h/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: :: 1 : init_scf.cc^1 1^:'/*' within block comment [-Wcomment]:54 :warning:36 scf_iter.cc :: 1 :: :warningwarning77./common.h:'/*' within block comment [-Wcomment]warning1: : '/*' within block comment [-Wcomment]:1 :: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 35 /* ROHF calculation) This code was moved to occ_fun.c. The code can also warning /* -Daniel: ^: warning'/*' within block comment [-Wcomment]1: ^ '/*' within block comment [-Wcomment]./common.h: : 151/* Removal of mxcoef stuff for chkpt runs../common.hwarning: /*/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: : 1^ 125^'/*' within block comment [-Wcomment]/* Revision 1.10 2001/06/29 20:39:27 evaleev::./common.h^: 42/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.: ^1 /* ^^1 packit_c.ccwarning :init_scf.cc ./common.h::37 :./common.h: :rdtwo.cc::warning153:: 36'/*' within block comment [-Wcomment]:/* ROHF calculation) This code was moved to occ_fun.c. The code can also warning5560: ::warning1 : :'/*' within block comment [-Wcomment]/* 11: ::^'/*' within block comment [-Wcomment]1 :^ /* -TDC'/*' within block comment [-Wcomment] : warningwarning : warningscf_iter.cc'/*' within block comment [-Wcomment]warning: : ^'/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment] ./common.h78'/*' 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).: 43 1^: /* -Daniel:1 ./common.h^ :: warningrdtwo.cc78:warning/* Revision 1.8 2002/05/15 02:29:14 sherrill: :61'/*' within block comment [-Wcomment]: :1 '/*' within block comment [-Wcomment]1::^ warning : warning/*: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] init_scf.cc^/* Revision 1.13 2002/11/24 22:52:17 crawdad /* guess at any multplicity in a highspin case, provided enough electrons.:/*/*38 :./common.h1 : ^ ^: ^^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib formgo.cc | sed 's/^formgo.o/formgo.o formgo.d/g' > formgo.d ./common.h./common.h./common.h./common.h/* longer a square matrix. Had to rework some routines in libfile30, and add some./* Modified cscf to use libpsio to store supermatrix files.:: :: 1266237^54^::: : 111packit_c.cc1::::54./common.h: : :warningwarningwarning1warning: 56: : :: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 1 : warningrdtwo.cc44 : ::warning/*'/*' within block comment [-Wcomment] 691: ^: :'/*' within block comment [-Wcomment] 1 warning:./common.h: :'/*' within block comment [-Wcomment]warning 127/*: : '/*' within block comment [-Wcomment]^1/* Added Unrestricted Kohn-Sham DFT. /* Merging the gbye-file30 branch into the main trunk.: /* Revision 1.10 2001/06/29 20:39:27 evaleev ./common.h^warning ^: : ^ 57'/*' within block comment [-Wcomment] : 1:./common.h./common.h ::/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdadwarning 63^./common.h38::: :'/*' within block comment [-Wcomment] 55/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev1/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT1./common.h: : ::1^ warning ^warning45:/* Revision 1.7 1999/11/02 18:10:12 evaleev: rdtwo.cc : : '/*' within block comment [-Wcomment]:^70'/*' within block comment [-Wcomment]1warningpackit_c.cc :: 1./common.h:: /* Revision 1.9 2001/01/04 14:13:34 sbrown55:::128/* -TDCwarning '/*' within block comment [-Wcomment]/* ^1:: ^ warning :1 ./common.h'/*' within block comment [-Wcomment]warning ^: : :: ./common.h'/*' within block comment [-Wcomment] 58'/*' within block comment [-Wcomment]: 39warning./common.h: 1:: ::64'/*' within block comment [-Wcomment]1 : 1::warning warning: /* Modified cscf to use libpsio to store supermatrix files.warning: '/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion.'/*' within block comment [-Wcomment] /* Direct SCF improved: ^ '/*' within block comment [-Wcomment]^ ^/* /* Added a version of CSCF that can work with CINTS. ./common.h./common.h^:./common.h^: 129::56./common.hrdtwo.cc:461::401:::71::11 /* and a whole bunch of other codes has to be fixed to work with such basis sets. 1warning:: ::warning '/*' within block comment [-Wcomment]warning : warning/* Revision 1.7 2000/10/13 19:51:19 evaleev^: warning'/*' within block comment [-Wcomment]: /*/* Fixed the problem with iconv: The new versions of linux had iconv already ^'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]packit_c.cc'/*' within block comment [-Wcomment] ^^ ./common.h :/*./common.h :56 :^59::/* -TDC./common.h57: /* -Ed11 :65: :./common.h^ :warning1 ^:1130::: ./common.h::warning 1/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad:'/*' within block comment [-Wcomment] 47warning: warning :: '/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment] 1warning:./common.h '/*' within block comment [-Wcomment]: /*:'/*' within block comment [-Wcomment]warning 41 : ^:'/*' within block comment [-Wcomment] 1 :packit_c.cc: 57/*:warning1 : :'/*' within block comment [-Wcomment] ^warning : '/*' within block comment [-Wcomment]./common.h :48:/* Revision 1.9 2001/01/04 14:13:34 sbrown1 :^ /* assigned to something else so I changed all references of it to scf_conv.warning : /* Revision 1.6 1999/10/22 19:47:17 evaleev^'/*' within block comment [-Wcomment]./common.h :^58 :/* Revision 1.2 1999/07/24 18:13:52 crawdad1./common.h./common.h :::131/* Removal of mxcoef stuff for chkpt runs.:^ 601 ^warningpackit_c.cc:: : :1warning:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.'/*' within block comment [-Wcomment]58./common.h::: 42 /* Revision 1.12 2002/04/03 02:06:01 janssen1'/*' within block comment [-Wcomment]: :warning^ ^1: warning :'/*' within block comment [-Wcomment]: ./common.h ./common.h :'/*' within block comment [-Wcomment]:warning/*49 :66: : 1'/*' within block comment [-Wcomment]:1 ^: warning warning: : '/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]: /* -TDC61 :^1/* : ^./common.h/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).:warning 43/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict../common.h: :'/*' within block comment [-Wcomment]:/* Fixed the problem with iconv: The new versions of linux had iconv already^ 67^ 1 ::^ packit_c.cc1./common.h warning:::/* Finish changes to use new include paths for libraries.132: 59./common.h : 59::^1'/*' within block comment [-Wcomment]:: warning1 1 : :/* Revision 1.8 2000/12/05 19:40:02 sbrown/*:warning./common.h'/*' within block comment [-Wcomment]: : 50'/*' within block comment [-Wcomment]:warning^: ^warning 1 '/*' within block comment [-Wcomment]: :./common.h '/*' within block comment [-Wcomment]/*./common.h : : ^44warning:621 ::: /* -Daniel'/*' within block comment [-Wcomment]1 ./common.hwarning ::: 133/*^ '/*' within block comment [-Wcomment]: /* Revision 1.6 2000/08/23 17:15:16 sbrownwarning 1packit_c.cc^: ^'/*' within block comment [-Wcomment]: : 60./common.hwarning::./common.h: 151::'/*' within block comment [-Wcomment] :68 warning1:: 1::'/*' within block comment [-Wcomment]/* assigned to something else so I changed all references of it to scf_conv. /* Added Unrestricted Kohn-Sham DFT. warning warning : /*'/*' within block comment [-Wcomment]/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad^ : ^ ^'/*' within block comment [-Wcomment] ./common.h^ :./common.h60:./common.h63:::11/* Revision 1.5 1999/08/17 19:04:13 evaleev45 :^:: 1warning:warning./common.h: : 134'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]: 1/* Revision 1.11 2002/03/25 02:51:57 janssen :'/*' within block comment [-Wcomment]/* /*warning : ^ ^^'/*' within block comment [-Wcomment] ./common.h :./common.h52./common.h:::/* Added portions to separate out the correlation and exchange energy at the61 164::^:11 : : warning./common.h warning: :warning: '/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion.69: '/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] ^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 46:1: warning/* Changed the default symmetric orthogonalization to the canonical: '/*' within block comment [-Wcomment]^ ./common.h:/* libciomr.h -> libciomr/libciomr.h135 /* -TDC: ^1^ : ./common.hwarning/* Revision 1.8 2000/12/05 19:40:02 sbrown/* Revision 1.7 2000/10/13 19:51:19 evaleev./common.h :^: :53'/*' within block comment [-Wcomment]./common.h^47: 1: ::651: ./common.h:1warning: :warning : 62: warning'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 1:/* end the calculation as well as do the consistency check on the integrated/* /*warning^^ : '/*' within block comment [-Wcomment]./common.h^./common.h : :70./common.h54::1:48:1: :warning1 :warning: /* orthogonalization. Now, if near-linear dependencies in the basis are found, : '/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment] ^: /* Added Unrestricted Kohn-Sham DFT.'/*' within block comment [-Wcomment] ./common.h^: /* density.136./common.h ::^631 :/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.1:./common.h ::71 :^warning : 1'/*' within block comment [-Wcomment] warning:: '/*' within block comment [-Wcomment] ./common.h/* Revision 1.10 2001/06/29 20:39:27 evaleevwarning : :/* Revision 1.12 2002/04/03 02:06:01 janssen^'/*' within block comment [-Wcomment]66 /*^ : ./common.h/*:1^./common.h 55: :/* guess at any multplicity in a highspin case, provided enough electrons.49./common.h^:: 1:: 64 :^warning./common.h1:: 1 :: 72 warning'/*' within block comment [-Wcomment]warningscf_iter.cc:warning: : : :'/*' within block comment [-Wcomment]791'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* :: 1^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: warning warning: ./common.h^: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]67 ./common.h::1137:: /*1 warning:^: '/*' within block comment [-Wcomment]warning scf_iter.cc: :'/*' within block comment [-Wcomment]/* Revision 1.7 2000/10/13 19:51:19 evaleev/* Modified cscf to use libpsio to store supermatrix files.80 :^^1/* Revision 1.5 2000/07/10 18:03:30 sbrown/* Finish changes to use new include paths for libraries. : ^ ./common.h^./common.h./common.hwarning: ::6550: 56/* Revision 1.6 2000/08/23 17:15:16 sbrown./common.h::'/*' within block comment [-Wcomment]1 ::11 :^73:: warning: warning: warning1: ./common.h: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] warning68: /*/*:'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no^1 :^ warning/* Revision 1.4 1999/10/22 19:47:19 evaleev: ./common.h ^'/*' within block comment [-Wcomment]:^ ./common.h57: 51:./common.h:scf_iter.cc1::811:::1381 ::warningwarning: 1'/*' within block comment [-Wcomment] :: '/*' within block comment [-Wcomment]warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT../common.h :/* Revision 1.11 2002/03/25 02:51:57 janssen^69 /* Revision 1.9 2001/01/04 14:13:34 sbrown:^1./common.h: :^ 66warning./common.h:: :1./common.h:'/*' within block comment [-Wcomment] 58:: 1warning52:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)./* calculations. Only done for the RHF case.:: '/*' within block comment [-Wcomment] ^1warning : /* longer a square matrix. Had to rework some routines in libfile30, and add some.scf_iter.cc^: '/*' within block comment [-Wcomment] :/*warning ^./common.h82: :^ : '/*' within block comment [-Wcomment]175 ./common.h:::./common.h 167:: warning:: warning1391'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]: 1 :warning/*/*: ^'/*' within block comment [-Wcomment]warning /* end the calculation as well as do the consistency check on the integrated^ : ./common.h /* libciomr.h -> libciomr/libciomr.h^ '/*' within block comment [-Wcomment]:scf_iter.cc76 :^83 ::./common.h 11::: ./common.h70warningwarning: /* Fixed the problem with iconv: The new versions of linux had iconv already:'/*' within block comment [-Wcomment]:: 53 ^1'/*' within block comment [-Wcomment]: : 1./common.h /* Revision 1.6 2000/08/23 17:15:16 sbrownwarning:: 59: ^'/*' within block comment [-Wcomment] : 1warning./common.h:: : '/*' within block comment [-Wcomment]warning68: /* density.: '/*' within block comment [-Wcomment]1 ^:/* ^warning./common.h: :/* Revision 1.3 1999/10/11 17:03:18 evaleev'/*' within block comment [-Wcomment]./common.h71 ^/* Revision 1.4 2000/06/22 22:14:58 evaleev: :/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT 54^1^:scf_iter.cc 1: ::84./common.h warning::1./common.h:warning : : 77::warning1'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] 140: :'/*' within block comment [-Wcomment]warning /* assigned to something else so I changed all references of it to scf_conv.1: :/* '/*' within block comment [-Wcomment] warning ^^: '/*' within block comment [-Wcomment] ./common.h./common.h::7260::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the/* ^^ /* Revision 1.10 2001/06/29 20:39:27 evaleev./common.h./common.h ::^6169 ::11./common.h::/* Modified the location of nmo in mconst array in file 30.: 55^: 1 :/* Revision 1.5 2000/07/10 18:03:30 sbrown warningwarning : : ^'/*' within block comment [-Wcomment]scf_iter.ccwarning:'/*' within block comment [-Wcomment] : 85/* and a whole bunch of other codes has to be fixed to work with such basis sets. '/*' within block comment [-Wcomment]:./common.h^ :173 :: 1warning:: ./common.h'/*' within block comment [-Wcomment] : 141warning:: /*'/*' within block comment [-Wcomment]1 :^ warning/* Revision 1.8 2000/12/05 19:40:02 sbrown: scf_iter.cc '/*' within block comment [-Wcomment]:^ 86 :1:./common.h/* :^warning /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).62: :./common.h'/*' within block comment [-Wcomment]^ 1: /* Modified cscf to use libpsio to store supermatrix files.: 142 :./common.h^:warning781/* end the calculation as well as do the consistency check on the integrated : :'/*' within block comment [-Wcomment]:^./common.h /* Enabling cscf to send over just the occupied SCF eigenvector for DFT1 : : 56./common.h warning^::/* Revision 1.2 1999/08/17 19:04:17 evaleevwarning: '/*' within block comment [-Wcomment]170./common.h : : ::^1'/*' within block comment [-Wcomment]74 /* Added Unrestricted Kohn-Sham DFT.: scf_iter.cc^::87warning/*: ^ 1::'/*' within block comment [-Wcomment] warning 1: ./common.h '/*' within block comment [-Wcomment]warning:./common.h: : :/*/* Revision 1.4 1999/08/11 19:24:53 evaleev6379::'/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* density.11 ^^ :: warning ^ : ./common.h./common.hwarning'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]./common.h : 143:57:711/*:::1 /* calculations. Only done for the RHF case.1 :warning^ warning:: ^./common.h : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]64./common.h:warning1 :: :'/*' within block comment [-Wcomment]75/* Changed the default symmetric orthogonalization to the canonical/* warning/* Revision 1.3 2000/06/02 13:32:14 kenny: : ^ '/*' within block comment [-Wcomment]1^ ^ : scf_iter.cc :./common.h88./common.h::warning80:: 72:11'/*' within block comment [-Wcomment]::: 1warningwarning:: : '/*' within block comment [-Wcomment]/* '/*' within block comment [-Wcomment]^ /* Revision 1.9 2001/01/04 14:13:34 sbrownwarning ./common.h^: :/*/* Revision 1.7 2000/10/13 19:51:19 evaleev ^'/*' within block comment [-Wcomment] 76 ./common.h:./common.h^/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. :1: 58./common.h:^81:: 65 warning:11:: 1./common.h:::'/*' within block comment [-Wcomment]: 144 warning:warningwarning: : 1: /* Revision 1.5 2000/07/10 18:03:30 sbrown'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:/* orthogonalization. Now, if near-linear dependencies in the basis are found,'/*' within block comment [-Wcomment] ^ warning^./common.h: /* :'/*' within block comment [-Wcomment] scf_iter.cc73 ^:: 89/*1 :./common.h::^821/* Revision 1.4 2000/06/22 22:14:58 evaleev: : ^warning./common.h1warning: : : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h145warning:: :1'/*' within block comment [-Wcomment]77:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.3 1999/08/11 18:39:03 evaleev /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ^ ./common.h:146:1: /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT/* ^^ ./common.h./common.h::79:1:74 warning: :'/*' within block comment [-Wcomment]1 : /* Revision 1.3 2000/06/02 13:32:14 kenny ^warning: '/*' within block comment [-Wcomment] ./common.h:/* calculations. Only done for the RHF case. 80^: 1:./common.h :warning: 75'/*' within block comment [-Wcomment] :/* 1^: ./common.hwarning:: 81:1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h/*: 76^: 1./common.h: warning: '/*' within block comment [-Wcomment]: 82:/* Revision 1.4 2000/06/22 22:14:58 evaleev ^ 1./common.h::77 :warning: 1: '/*' within block comment [-Wcomment]warning : /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global'/*' within block comment [-Wcomment] ^ ./common.h:83/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). :1^: warning: ./common.h:78'/*' within block comment [-Wcomment] :1/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of : warning^ : ./common.h'/*' within block comment [-Wcomment] :/* ^84 :1./common.h::79:1 warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h^: 80:1./common.h::85: warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* ^ /* but avoids problems when accuracy is switched and we have to wipe out density ./common.h:81^ :1: warning./common.h: :'/*' within block comment [-Wcomment]86 :/*1 ^ : ./common.h:warning82:1: : '/*' within block comment [-Wcomment]warning : 195'/*' within block comment [-Wcomment] warnings/* matrices. Also added error message and exit if direct rohf singlet is generated. ^ ./common.h:87/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ :1:./common.h:83 :warning1:: '/*' within block comment [-Wcomment] warning: /* attempted since it doesn't work.'/*' within block comment [-Wcomment] ^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of./common.h :88:^1 :./common.h warning:: 84'/*' within block comment [-Wcomment]: 1/* --Joe Kenny./common.h: warning ^:: 66'/*' within block comment [-Wcomment]:1./common.h :: 89/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,:warning 1: '/*' within block comment [-Wcomment]^ : ./common.h:85warning/* :: ^1'/*' within block comment [-Wcomment] : ./common.h /* :warning^67: '/*' within block comment [-Wcomment] :/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be 1./common.h/* assigned to something else so I changed all references of it to scf_conv.warning:: 90 warning:: : 1^: '/*' within block comment [-Wcomment]In file included from ^./common.h '/*' within block comment [-Wcomment]^ :./common.hpackit_o.cc: :warning79: 83:62scf_iter.cc'/*' within block comment [-Wcomment]:: 11:: ./common.h90: :./common.h: warning60:1warning: : :10'/*' within block comment [-Wcomment]/* but avoids problems when accuracy is switched and we have to wipe out density :'/*' within block comment [-Wcomment]1: 1 ^/* Revision 1.6 2000/08/23 17:15:16 sbrown ::warning ^./common.h: warningwarning/* Revision 1.2 2000/03/28 15:45:31 evaleev/* Added some checks on the lowest eigenvalue of the overlap matrix. :'/*' within block comment [-Wcomment]: : ^86 ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ :: 168./common.h/* Revision 1.3 2000/06/02 13:32:14 kenny::: 191warning^./common.h/*::: : 1'/*' within block comment [-Wcomment]147^./common.h warning: :./common.h:1:8061: :warning1: :'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of : 1 ^warningwarning:/* Revision 1.16 2004/05/03 04:32:40 crawdad : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h ^warning :/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no84 :: 1 /*:'/*' within block comment [-Wcomment] ^ ^ warning./common.h: ./common.h::/*'/*' within block comment [-Wcomment] scf_iter.cc^11 148/* matrices. Also added error message and exit if direct rohf singlet is: ::91./common.h1::1/* Increased the MAX_BASIS and MAXIOFF to 4096^:: 1 ^: 81warning/* Revision 1.8 2000/12/05 19:40:02 sbrown: warning : /* Added portions to separate out the correlation and exchange energy at the:./common.h1'/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment]warning./common.h ::: : ^87 92warning'/*' within block comment [-Wcomment]: ./common.h::./common.h'/*' within block comment [-Wcomment]: 162:: 691::/*warning:1 :1 : :/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^warningwarning'/*' within block comment [-Wcomment] : : warning^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h/* Revision 1.2 1999/07/24 18:13:49 crawdad: : '/*' within block comment [-Wcomment]82./common.h:^: /* 185 ./common.h::^1: /* Major mods based on merge with stable psi-3-2-1 release. Note that this149 ::warning/* attempted since it doesn't work.^1 : ./common.h warning^:'/*' within block comment [-Wcomment] warning:96: /* longer a square matrix. Had to rework some routines in libfile30, and add some../common.h: ./common.h/* Added Unrestricted Kohn-Sham DFT.::'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] 1 88^12 ^/* end the calculation as well as do the consistency check on the integrated:: : 1 1^./common.h warning:: scf_iter.cc'/*' within block comment [-Wcomment]:::./common.h 9263::warningwarning: :170: '/*' within block comment [-Wcomment]1 :::'/*' within block comment [-Wcomment] 1/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global warning:: warningwarning'/*' within block comment [-Wcomment]: ^: '/*' within block comment [-Wcomment]/* --Joe Kenny'/*' within block comment [-Wcomment]./common.h /* Revision 1.10 1999/11/11 21:15:13 localpsi :^ 83 ^:/*./common.h1 :/* density. /* but avoids problems when accuracy is switched and we have to wipe out density^:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.89 : warning./common.h 1^: :^^97: ./common.h'/*' within block comment [-Wcomment] : 1./common.h: 64./common.h./common.h:/* version has not been fully tested and some scf-optn test cases do not runwarning :: :'/*' within block comment [-Wcomment]: :1150^: 8671::/*1 :warning ./common.hwarning:: 1/* The program prints out a warning if near-linear dependencies are found. TRANSQT warning : : '/*' within block comment [-Wcomment]: 1:'/*' within block comment [-Wcomment]: ^^'/*' within block comment [-Wcomment] 13 warning:warning: scf_iter.cc'/*' within block comment [-Wcomment]: 93:1./common.h:1/* -Daniel: :^ warning/*/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: '/*' within block comment [-Wcomment]^90 : :warning'/*' within block comment [-Wcomment]./common.h./common.h:^1 :: '/*' within block comment [-Wcomment]/* Revision 1.7 2000/10/13 19:51:19 evaleev84:: 151./common.h 1warning::^72: :'/*' within block comment [-Wcomment]1 :: /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)warning 1./common.h : warning'/*' within block comment [-Wcomment]:: ^: 65warning :'/*' within block comment [-Wcomment]1: :/*/* matrices. Also added error message and exit if direct rohf singlet is./common.h '/*' within block comment [-Wcomment] :^ 98warning^ /* Revision 1.2 2000/03/28 15:45:31 evaleev:: /* correctly beccause of changes in mid-March 2004 to optking. ./common.h1'/*' within block comment [-Wcomment] ^:: ^ /* and a whole bunch of other codes have to be fixed to work with such basis sets.87warning./common.h :: :^1./common.h'/*' within block comment [-Wcomment]91 ::1/* Revision 1.5 2000/07/10 18:03:30 sbrown: :warning /*scf_iter.cc ^:14: :warning/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: ^'/*' within block comment [-Wcomment] 94'/*' within block comment [-Wcomment]:1 : warning./common.h: : 731^./common.h'/*' within block comment [-Wcomment]:: : 991:warning./common.h:: 85warning:1: :/* -TDC : 1'/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]: ^: /* attempted since it doesn't work. warning/* Increased the MAX_BASIS and MAXIOFF to 4096: '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] /*./common.h /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.^ :./common.h15 :^1 ^: 92:./common.h scf_iter.cc./common.h::::warning188:9566: : :warning:: '/*' within block comment [-Wcomment]111'/*' within block comment [-Wcomment] ::: /*warning /* Enabling cscf to send over just the occupied SCF eigenvector for DFTwarning/*: warning^: /* but avoids problems when accuracy is switched and we have to wipe out density^'/*' 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'/*' within block comment [-Wcomment] ^./common.h:^ :./common.h16:/*74 96./common.h:./common.h1: ::/* --Joe Kenny::1001 ^186 ::^1:warning :1 : : /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev :warning./common.h warning./common.h'/*' within block comment [-Wcomment] : :warning: :^89warning'/*' within block comment [-Wcomment]67: '/*' within block comment [-Wcomment] :: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]1 scf_iter.cc 1::: 96warningwarning:: : 1'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] warning/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: '/*' within block comment [-Wcomment]^/* /* that contains my psi files.^ ./common.h/* calculations. Only done for the RHF case.^: ./common.h17./common.h^/* Revision 1.10 1999/11/11 21:15:13 localpsi::901: ::101^:./common.h1 : warning1::./common.h : warning75 : /* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment]:/* matrices. Also added error message and exit if direct rohf singlet is97 '/*' within block comment [-Wcomment]^:warning /* Added a version of CSCF that can work with CINTS.^ : 1 : 1 ./common.h^:: ./common.h'/*' within block comment [-Wcomment]:87 scf_iter.cc:: :warning68: /*'/*' within block comment [-Wcomment]97warning:1: : 1:1::^'/*' within block comment [-Wcomment] warningwarning : '/*' within block comment [-Wcomment]/* Revision 1.2 2000/03/28 15:45:31 evaleev ./common.hwarning: /* '/*' within block comment [-Wcomment]: : 102 ^^'/*' within block comment [-Wcomment]: 1/* -Ed:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ./common.h ./common.h :warning:^^91: 76'/*' within block comment [-Wcomment] ::11:./common.h:: warning18/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)warning: /* attempted since it doesn't work.: 1: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :^ warning : ^ '/*' within block comment [-Wcomment] ./common.h./common.h::9888/* Added portions to separate out the correlation and exchange energy at the::1/* Revision 1.9 1999/11/04 19:24:28 localpsi 1:: ^^warningwarning : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h :/*./common.h103 ::^169 ::/* Revision 1.4 2000/06/22 22:14:58 evaleev 1 warning/* --Joe Kenny/* Increased the MAX_BASIS and MAXIOFF to 4096 ./common.h^:^: '/*' within block comment [-Wcomment]: ^./common.h 99./common.hwarning:::./common.h: 77'/*' within block comment [-Wcomment]89 1::92/* AO basis, to avoid difficulties of transforming between MO and AO bases:: 1warning:: 1: :1 warning^warning: '/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]./common.hwarning:: 19/*'/*' within block comment [-Wcomment]: 1^: /*warning./common.h : :'/*' within block comment [-Wcomment]^90 : 1/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: ./common.hwarning^: : 96'/*' within block comment [-Wcomment]:./common.h 1::104 :warning/* end the calculation as well as do the consistency check on the integrated: 1'/*' within block comment [-Wcomment] : ^ /* when linear dependencies are present.warning : ^./common.h'/*' within block comment [-Wcomment] :/* OH and in case your wondering who localpsi is, it is the superuser on my pc 70 ./common.h^:: 120::./common.h :/* Revision 1.2 2000/03/28 15:45:31 evaleev1001warning ::^: 1 '/*' within block comment [-Wcomment] :warning ./common.h : /* Revision 1.10 1999/11/11 21:15:13 localpsi:warning '/*' within block comment [-Wcomment]91: ^'/*' within block comment [-Wcomment] : 1/* density./*: ./common.h ^warning^: : '/*' within block comment [-Wcomment]97 ./common.h./common.h:::7121/* that contains my psi files.1::: 1^ :1/* in G94 and also fixed restarting so that if you have different wavefuntions, /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).warning :^ ^warning: : ./common.h'/*' within block comment [-Wcomment]warning ./common.h:'/*' within block comment [-Wcomment]101 :: 1:/* Increased the MAX_BASIS and MAXIOFF to 409678./common.h '/*' within block comment [-Wcomment]: ^::/* 1105^./common.hwarning::: 1: 92warning:'/*' within block comment [-Wcomment]: 1: :./common.h '/*' within block comment [-Wcomment]warning/*: :warning72 : '/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]^ /*: ^warning ./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad/*: :./common.h ^'/*' within block comment [-Wcomment] 102::^79 1 ./common.h:::/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)221:./common.h :1 :warning96^:warning:: 1 : warning'/*' within block comment [-Wcomment]: ./common.h'/*' within block comment [-Wcomment]:: 98 : warning'/*' within block comment [-Wcomment]1: : /* everything works. Also if you specify no DOCC and SOCC and restart, if the'/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrownwarning^ : ^'/*' within block comment [-Wcomment] ./common.h:./common.h106::73/*1:: 1^: /* Revision 1.9 1999/11/04 19:24:28 localpsi /* Revision 1.3 2000/06/02 13:32:14 kennywarning^ ./common.hwarning: : '/*' within block comment [-Wcomment]^ :./common.h'/*' within block comment [-Wcomment] 99/* Revision 1.10 1999/11/11 21:15:13 localpsi::103 : ./common.h11::^: 80warningwarning./common.h:: : :1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]97/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: :warning 1: :^ '/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment]./common.h :/* wavefunctions are different, it will guess again./*23 :^^ 1 : ./common.h./common.hwarning::: 10781::'/*' within block comment [-Wcomment]/* Enabling cscf to send over just the occupied SCF eigenvector for DFT 1 1:^ : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h :74:/*1 /*: ^ ^ warning ./common.h: :./common.h'/*' within block comment [-Wcomment]:82 108::11:: warning/* OH and in case your wondering who localpsi is, it is the superuser on my pc/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mixwarning: '/*' within block comment [-Wcomment] ^: '/*' within block comment [-Wcomment]^ ./common.h./common.h:/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): 104100:^1: :1 :./common.hwarning: : 98'/*' within block comment [-Wcomment]: 1warning/* The backtransformation of the DIIS error vectors to the AO basis was not: : ^/* calculations. Only done for the RHF case. '/*' within block comment [-Wcomment] warning./common.h^:: 24 '/*' within block comment [-Wcomment]: 1./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi:: /*warning : 75^ :'/*' within block comment [-Wcomment]^./common.h1: 109 :/* that contains my psi files./* Added dynamic integral accuracy cutoffs for direct scf. Added a few global:./common.h 1::warning ^warning^: 99: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, '/*' within block comment [-Wcomment]/* mathematically right.: ./common.h./common.h 1/*^: :^: 101^./common.h::83 1105./common.h::warning:: ./common.h :1warning1'/*' within block comment [-Wcomment]:25:: : 76::1 :'/*' within block comment [-Wcomment]warning : 1 : warning '/*' within block comment [-Wcomment]: warningwarning: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* : '/*' within block comment [-Wcomment]^ ^ ./common.h:./common.h110::1021::1 : warning/* -TDC and EFVwarning: : '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] ./common.h:26/*: 1:^ warning: '/*' within block comment [-Wcomment]/* OH and in case your wondering who localpsi is, it is the superuser on my pc ./common.h /* Revision 1.4 2000/06/22 22:14:58 evaleev^: /*^ 111 :./common.h./common.h1:^/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 100:77 /* everything works. Also if you specify no DOCC and SOCC and restart, if the: ./common.h:: 271^::1warning:/* Revision 1.9 1999/11/04 19:24:28 localpsi ^ 1 :warning: warning : ./common.h ./common.h: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^:warning84::'/*' within block comment [-Wcomment] : 1061'/*' within block comment [-Wcomment]::./common.h 1warning::: 103warning'/*' within block comment [-Wcomment]: : 1'/*' within block comment [-Wcomment]: /* that contains my psi files. warning^: '/*' within block comment [-Wcomment] ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.15 2003/08/17 22:57:37 crawdad: 102^: 1: /* 1. Added the capability to do UHF. All of the features available with the./common.h warning:^28: : 1'/*' within block comment [-Wcomment]/* wavefunctions are different, it will guess again.: ./common.h ^:warning : 112'/*' within block comment [-Wcomment]:./common.h /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1:: 107^ : warning1: :'/*' within block comment [-Wcomment]./common.h :warning85: :'/*' within block comment [-Wcomment]1 /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: /*^/* Revision 1.9 1999/11/04 19:24:28 localpsi warning^ : ^./common.h'/*' within block comment [-Wcomment] ./common.h ::./common.h103:104108:::11:1 ::warning : /* other refrences have been added for UHF. warning warning: ^: 139./common.h:In file included from rdtwo.cc:76: ./common.h:10:1'/*' within block comment [-Wcomment]: warning: /* in G94 and also fixed restarting so that if you have different wavefuntions, ^'/*' within block comment [-Wcomment] ./common.h/* Revision 1.16 2004/05/03 04:32:40 crawdad: 105^: 1./common.h::11 :warning1: '/*' within block comment [-Wcomment]: warning/* everything works. Also if you specify no DOCC and SOCC and restart, if the: '/*' within block comment [-Wcomment]^ ./common.h/* Major mods based on merge with stable psi-3-2-1 release. Note that this: 106^: form_vec.cc1./common.h:::1212: :11warning::: warning '/*' within block comment [-Wcomment]: warning '/*' within block comment [-Wcomment] : /* wavefunctions are different, it will guess again.'/*' within block comment [-Wcomment]/* version has not been fully tested and some scf-optn test cases do not run ^^ /* Revision 1.8.8.1 2004/04/10 19:41:32 crawdad./common.h./common.h ::^13107 :1: :form_vec.ccwarning: 1:'/*' within block comment [-Wcomment]: 13 warning:: '/*' within block comment [-Wcomment]/* correctly beccause of changes in mid-March 2004 to optking.1 : ^/* warning ^: ./common.h '/*' within block comment [-Wcomment]:14 ./common.h::/* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of1081: : 1^warning :: '/*' within block comment [-Wcomment] form_vec.cc :warning: In file included from /* -TDCpackit_c.cc14'/*' within block comment [-Wcomment] :: ^ 681./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi: :: ^ ./common.h: 15:1./common.h10:warning::109: warning1:'/*' within block comment [-Wcomment]: :1: '/*' within block comment [-Wcomment] warning warning/* building the error vector in the AO basis as FDS-SDF, followed by xformation: /* : '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment]^ ./common.h/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.form_vec.cc/* Revision 1.16 2004/05/03 04:32:40 crawdad:16 : :15^^ 1: ./common.h::1./common.h:11: :110:1:1warning :: warningwarning '/*' within block comment [-Wcomment] : : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ /*/* into the orthogonal AO basis. This code converges faster for test cases./common.h/* Major mods based on merge with stable psi-3-2-1 release. Note that this :^ ^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix17 ^ :1^./common.hform_vec.cc./common.h: ::11116:12 ./common.h::::warning104111: ::: :'/*' within block comment [-Wcomment]1 warning warning : : warning: warning: '/*' within block comment [-Wcomment]/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^ /* Removing libfile30 from the repository. I believe that all code reference/* like cc8, but fails for linearly dependent basis sets for unknown reasons./* 1. Added the capability to do UHF. All of the features available with the /* in G94 and also fixed restarting so that if you have different wavefuntions,^./common.h^/* Revision 1.8 1999/11/02 23:55:55 localpsi^ /* version has not been fully tested and some scf-optn test cases do not run : ^ ./common.hform_vec.cc18./common.h^ ^::17:: 112./common.h::129./common.h:./common.h11051::::::: 1109:13 1 warning: /* but avoids problems when accuracy is switched and we have to wipe out density1:warning:warning: warning:1 : : '/*' within block comment [-Wcomment]: :^warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning '/*' within block comment [-Wcomment] : : warning ./common.h'/*' within block comment [-Wcomment] /* -TDC: '/*' within block comment [-Wcomment]:/* AO basis, to avoid difficulties of transforming between MO and AO bases/* other refrences have been added for UHF. '/*' within block comment [-Wcomment]86 warning/* to the library have also been properly removed. The current version^ :^g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib formgc.cc | sed 's/^formgc.o/formgc.o formgc.d/g' > formgc.d ^ 113 1 :: /* everything works. Also if you specify no DOCC and SOCC and restart, if the^./common.h : ./common.hform_vec.cc./common.h'/*' within block comment [-Wcomment] :1113warning::: ::warning18 ^: 11930/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.::: '/*' within block comment [-Wcomment]: ./common.h: 11:'/*' within block comment [-Wcomment] 1::^/* correctly beccause of changes in mid-March 2004 to optking.: /* Read from checkpointwarning106 : warningwarning^ : warning1: : /* ./common.h^'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]./common.h warning : ^s 110:/*:141::'/*' within block comment [-Wcomment]init_scf.cc generated. /* /* matrices. Also added error message and exit if direct rohf singlet is^1 ./common.h ./common.h: :^ warningwarning:: :39^ /* when linear dependencies are present.: /* passes all test cases on my systems../common.h'/*' within block comment [-Wcomment]:11487114: '/*' within block comment [-Wcomment] :^1::1^form_vec.cc/*: :11 /* -TDC: 19^:./common.h:warning^/* wavefunctions are different, it will guess again. ./common.h: 1:: warning: : ./common.h warning^: warning20./common.h31 :'/*' within block comment [-Wcomment]1:'/*' within block comment [-Wcomment]: : ./common.h::1warning111 :15 :'/*' within block comment [-Wcomment]1 '/*' within block comment [-Wcomment]::107:: warning '/*' within block comment [-Wcomment]: :1: warning1/*:'/*' within block comment [-Wcomment]warning : : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* attempted since it doesn't work.^warning /* -TDCwarning /*/*: '/*' within block comment [-Wcomment]: ^ init_scf.cc :^^'/*' within block comment [-Wcomment] ^40 ./common.h:./common.h1./common.h/*::./common.h:: 21 /* Revision 1.8 2002/04/03 02:06:01 janssenwarning32 ::188::^: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a^16 : 11 '/*' within block comment [-Wcomment] :warning/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a::form_vec.cc./common.h ^1: : warning:: '/*' within block comment [-Wcomment]^ warningwarning: 108'/*' within block comment [-Wcomment]20/* 1. Added the capability to do UHF. All of the features available with the ./common.h: /*'/*' within block comment [-Wcomment]: : : :./common.h115 1'/*' within block comment [-Wcomment]1 :^ :warning/* --Joe Kenny: ^: /* Revision 1.7 2002/04/03 02:06:01 janssen ./common.h115: :1'/*' within block comment [-Wcomment]^ :./common.h1: warningwarning^./common.h::/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad33::: : 11289 : 11warning:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :init_scf.cc1^/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev:: ^ :: '/*' within block comment [-Wcomment]warning ./common.hwarning:: 41'/*' within block comment [-Wcomment] :warning: 22'/*' within block comment [-Wcomment]./common.h 1: :: 1/* Finish changes to use new include paths for libraries.:'/*' within block comment [-Wcomment]/*warning /* map) This entailed adding a pointer array right after the header in the SCF^: 17 : ^warning./common.h^/* Revision 1.8 1999/11/02 23:55:55 localpsi::'/*' within block comment [-Wcomment]1 :: ./common.h :90 '/*' within block comment [-Wcomment]^ 116::warning1form_vec.cc /* Revision 1.14 2002/12/22 17:01:14 evaleev1::: : '/*' within block comment [-Wcomment]21./common.h /* other refrences have been added for UHF.warning ^::1/* map) This entailed adding a pointer array right after the header in the SCFwarning: : ^'/*' within block comment [-Wcomment] 109: '/*' within block comment [-Wcomment] :./common.h1warning:: ^/* Finish changes to use new include paths for libraries../common.h'/*' within block comment [-Wcomment]:34 :./common.h ::warning^: 113116:11/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. '/*' within block comment [-Wcomment]/*:::^/* Revision 1.2 2000/03/28 15:45:31 evaleev init_scf.cc 1^ /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ :^./common.h42: warningwarning: ::./common.hwarning/* section of file30 that pointed to all of the data for the SCF caclulation.: : '/*' within block comment [-Wcomment]form_vec.cc'/*' within block comment [-Wcomment]231./common.h: 18'/*' within block comment [-Wcomment]^ : ::: :91 122:1/*./common.hwarning::1 :: :: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.'/*' within block comment [-Wcomment]1warning ^warning117 :: warning : :^'/*' within block comment [-Wcomment] : /*./common.h'/*' within block comment [-Wcomment]: 1 warning'/*' within block comment [-Wcomment] 114:: ./common.h^'/*' within block comment [-Wcomment]: : 1 :110warninginit_scf.cc /* section of file30 that pointed to all of the data for the SCF caclulation.:: :warning43/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: 11^'/*' within block comment [-Wcomment]/* AO basis, to avoid difficulties of transforming between MO and AO bases: :: '/*' within block comment [-Wcomment]/* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ^./common.h : warningwarning : ^117: ./common.h'/*' within block comment [-Wcomment]./common.h /* Revision 1.7 2002/03/25 02:51:57 janssen :'/*' within block comment [-Wcomment]1:/* The backtransformation of the DIIS error vectors to the AO basis was not: ^/* ./common.h :3519 ^: ./common.h :warning24: form_vec.cc:'/*' within block comment [-Wcomment]1: :1^92: 1::./common.h :warning:: /* Functions were added to libfile30 to account for this and they are'/*' within block comment [-Wcomment]23: : /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a1 warning1111:/*/* Revision 1.6 2002/03/24 18:31:19 crawdadwarning :^^: :'/*' within block comment [-Wcomment]1 : : warning ^ ^'/*' within block comment [-Wcomment]./common.h : warning : ./common.hwarning./common.h :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:: :115 36init_scf.cc /* mathematically right.118'/*' within block comment [-Wcomment]/* when linear dependencies are present.::::1/* Functions were added to libfile30 to account for this and they are/* ^^ 1144: ^::: 1./common.h ^ ./common.h::warningwarning:: warning25./common.h 118warning: '/*' within block comment [-Wcomment]/* libciomr.h -> libciomr/libciomr.h: :'/*' within block comment [-Wcomment]./common.h ::: 20'/*' within block comment [-Wcomment]1 1:: ^'/*' within block comment [-Wcomment]:: 96 :1 /* 1. Added the capability to do UHF. All of the features available with thewarning1form_vec.cc:warning : :: warning: ^'/*' within block comment [-Wcomment]24/* Revision 1.13 2002/11/24 22:52:17 crawdad: /* NOW it works.warning : /* incorporated in this code. '/*' within block comment [-Wcomment] 1^: ^'/*' within block comment [-Wcomment] ./common.h:'/*' within block comment [-Wcomment] ./common.hinit_scf.cc:^ warning::: 112./common.h/* -TDC and EFV'/*' within block comment [-Wcomment]:/* map) This entailed adding a pointer array right after the header in the SCF3745/*: ^1: /* incorporated in this code.^:119^ :1 /*warning 1: ./common.h:^ : ^/* Revision 1.10 1999/11/11 21:15:13 localpsi: ./common.h1./common.h :'/*' within block comment [-Wcomment] ./common.h ^: ::warning26 : :warning116form_vec.cc./common.h: 21::'/*' within block comment [-Wcomment]1119: ::2597warning1 :: '/*' within block comment [-Wcomment]1: :: :1 warning:11'/*' within block comment [-Wcomment]:warning: :/* other refrences have been added for UHF. :/* -TDC : warning'/*' within block comment [-Wcomment]: warning'/*' within block comment [-Wcomment] : warning ^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /*/*: warning '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk.^ ^/* : ./common.h ^^./common.h :^113'/*' within block comment [-Wcomment]init_scf.cc :./common.h120: : 1./common.h::46 ::27/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad:./common.h1::warning11: :38: : ^120::'/*' within block comment [-Wcomment]warning warningwarning 11 : : : '/*' within block comment [-Wcomment]:./common.h::'/*' within block comment [-Wcomment]/*'/*' within block comment [-Wcomment] warning22/* section of file30 that pointed to all of the data for the SCF caclulation. ^/* Revision 1.6 2000/10/13 19:51:20 evaleevwarning/*: : : /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]1^ ./common.h : ^:init_scf.cc114:/* -TDC47 : form_vec.cc./common.h/* Revision 1.15 2003/08/17 22:57:37 crawdad: warning^1:./common.h:: 1: '/*' within block comment [-Wcomment]: 26warning117::981^::./common.h: '/*' within block comment [-Wcomment]:warning1 : warning./common.h1: :39: ::28::/* 3. Updated and fixed all of the problems associated with my previous1'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1 :^warning/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.:warning : /* 3. Updated and fixed all of the problems associated with my previous : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^^./common.hwarning/* Revision 1.5 2002/03/24 18:30:08 crawdad : : /*'/*' within block comment [-Wcomment]./common.h121:^ ^./common.h :23 :/*1 ./common.h:121init_scf.cc::^ :1:48 1warning99:::./common.h/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: : 11 :'/*' within block comment [-Wcomment]^warning ::40 /* Functions were added to libfile30 to account for this and they are:warning1 : warning : :'/*' within block comment [-Wcomment]: /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.'/*' within block comment [-Wcomment]./common.h warning^ warning'/*' within block comment [-Wcomment]: /* Removing libfile30 from the repository. I believe that all code reference :: 115./common.h: '/*' within block comment [-Wcomment]^^'/*' within block comment [-Wcomment]:1 : 118 ./common.h::warning1: :29 form_vec.cc'/*' within block comment [-Wcomment]:warning /* The backtransformation of the DIIS error vectors to the AO basis was not: 1: 27^:'/*' within block comment [-Wcomment]: 1 warning:./common.h : :'/*' within block comment [-Wcomment]/* guessing code. The code no longer uses OPENTYPE to specify the type of warning24: :^1'/*' within block comment [-Wcomment] : warning/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: /* OH and in case your wondering who localpsi is, it is the superuser on my pc./common.h '/*' within block comment [-Wcomment]/*: ^122^ /* incorporated in this code. /* Beginning mods for libpsio-based file30. Current version works.:/* guessing code. The code no longer uses OPENTYPE to specify the type of ./common.h^ ./common.h :1 :^:^^41/* mathematically right.:form_vec.cc 100warning : '/*' within block comment [-Wcomment] 1^: /* map) This entailed adding a pointer array right after the header in the SCF28 :./common.hinit_scf.cc^/* to the library have also been properly removed. The current version: ./common.h::./common.h::111949::^./common.h 122:1: :warning1: :warning116./common.h: :'/*' within block comment [-Wcomment]2511 ::'/*' within block comment [-Wcomment] :warning:: '/*' within block comment [-Wcomment]: :warning : 1301: 1/*warning'/*' within block comment [-Wcomment]: ::warning :: '/*' within block comment [-Wcomment]^ warning : '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any warning./common.h: warning'/*' within block comment [-Wcomment] /* that contains my psi files.^'/*' within block comment [-Wcomment] :/* Removal of mxcoef stuff for chkpt runs.: /* -TDC'/*' within block comment [-Wcomment] ^120./common.h^ ::1 ^./common.h/* -TDC and EFV:123 ./common.hwarning:init_scf.cc :^::: 42101:/* Revision 1.5 2000/07/10 18:03:31 sbrown:50 1'/*' within block comment [-Wcomment]./common.h1 1::: ::26 :^1/* passes all test cases on my systems.: warningwarningwarning1 warning^: : : :'/*' within block comment [-Wcomment]: form_vec.cc'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.h /* occupation. The keword REFERENCE and MULTP can now be used to indicate any: /* section of file30 that pointed to all of the data for the SCF caclulation.warning :/*29 ^: ^'/*' within block comment [-Wcomment]/* -TDC31 /*^: ^ : 1./common.h :./common.h1:/*43:^:139 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/<>/include -I/<>/src/lib -I../../../src/lib formg2.cc | sed 's/^formg2.o/formg2.o formg2.d/g' > formg2.d s generated. ./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:127In file included from :scf_iter.cc:1102: :./common.h: warning10: :'/*' within block comment [-Wcomment]1: warning: /* Revision 1.7 1999/11/02 18:10:12 evaleev '/*' within block comment [-Wcomment]^ ./common.h/* Revision 1.16 2004/05/03 04:32:40 crawdad: 128^:1 : warning./common.h:11: :'/*' within block comment [-Wcomment]1 :/* Direct SCF improved init_scf.ccwarning^ :51: ./common.h::'/*' within block comment [-Wcomment]1 129:: 1/* Major mods based on merge with stable psi-3-2-1 release. Note that thiswarning: : g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib findit.cc | sed 's/^findit.o/findit.o findit.d/g' > findit.d '/*' within block comment [-Wcomment] warning: ^'/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/24 17:28:14 crawdad./common.h: /*12^ ^/* Modifications for KS DFT. 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^ ./common.h:^./common.h:52 :130:1./common.h27:::78:1 ::1:warning 1: : warning warning'/*' within block comment [-Wcomment]: warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Minor modifications in preparation for conversion to libpsio-based file30./* Revision 1.6 1999/10/22 19:47:17 evaleev/*/* Revision 1.15 2003/08/17 22:57:37 crawdad ^^^^ init_scf.cc:53./common.h./common.h:./common.h:::13117928:::: 11warning::1: :warning'/*' within block comment [-Wcomment]warning : : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* -TDC: '/*' within block comment [-Wcomment] ^ /* Revision 1.3 2000/06/02 13:32:14 kenny/* Removing libfile30 from the repository. I believe that all code referenceinit_scf.cc ^:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). 54 ^:^ ./common.h:801 ./common.h:1::./common.h :29:warning :132: warning1:'/*' within block comment [-Wcomment]: : 1 '/*' within block comment [-Wcomment]warning: /*: /*warning ^'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment] init_scf.cc: /*/* to the library have also been properly removed. The current version55:./common.h 1:^^:81 :./common.h./common.hwarning1::: :13330'/*' within block comment [-Wcomment] :1: warning : '/*' within block comment [-Wcomment]/* Revision 1.3 2000/10/13 19:51:21 evaleevwarning : /*'/*' within block comment [-Wcomment]^ ^ init_scf.cc/* Revision 1.5 1999/08/17 19:04:13 evaleev:56./common.h ::^182 :::./common.h1 1::warning:134 : :warning'/*' within block comment [-Wcomment]warning1: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning : /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT./* passes all test cases on my systems. '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global^ ^ init_scf.cc^/* Changed the default symmetric orthogonalization to the canonical: ./common.h: 57./common.h31^:::183 1::./common.h: 1:135 warning::warning: 1: '/*' within block comment [-Wcomment]warning:'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]/*warning/* -TDC : ^ '/*' within block comment [-Wcomment]^init_scf.cc/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of : ./common.h58^:: /* orthogonalization. Now, if near-linear dependencies in the basis are found, 32./common.h1:^::1 84 ::./common.hwarning 1:: warning:136:: '/*' within block comment [-Wcomment] warning1'/*' within block comment [-Wcomment] : : '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev/* warning 117^: ^ '/*' within block comment [-Wcomment]:init_scf.cc/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, 1: ./common.h:59:^ warning:33 : /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be 1:./common.h'/*' within block comment [-Wcomment]^1:: : 85:/* 3. Updated and fixed all of the problems associated with my previous warning./common.h:warning1: ::: 1'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]137 :warning^warning :/* Functions were added to libfile30 to account for this and they are : : 1 '/*' within block comment [-Wcomment]warning:'/*' within block comment [-Wcomment] ^ : ./common.hwarning '/*' within block comment [-Wcomment]:: /* Revision 1.14 2002/12/22 17:01:14 evaleev'/*' within block comment [-Wcomment] 121 :^ ./common.h :1118./common.h::/* -TDC:34/* 1 warning:^1 :^: : '/*' within block comment [-Wcomment] warning warning: ./common.h: '/*' within block comment [-Wcomment]./common.h :'/*' within block comment [-Wcomment]: 3244::11:: warning/* incorporated in this code.warning: : ^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* but avoids problems when accuracy is switched and we have to wipe out density ./common.h :119^/*:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no 1^./common.h : ^: 86./common.hwarning:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.:33./common.h:: 1::1138'/*' 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).warning ::/* guessing code. The code no longer uses OPENTYPE to specify the type of /*: ^ 1 :./common.h /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad'/*' within block comment [-Wcomment] warning^ :^35 : init_scf.cc./common.hwarning: ^::'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment] 60120 ./common.h: ::1:: ./common.h1 122warning::warning45::1: : 1::'/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]: warningwarning /*'/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is: : '/*' within block comment [-Wcomment] ^/* '/*' within block comment [-Wcomment]^/* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h ./common.h^::36init_scf.cc 87:::1161./common.h:::: 34 warning1::warning: /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment]/* 3. Updated and fixed all of the problems associated with my previous1: :'/*' within block comment [-Wcomment]warning^: ^'/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion. warning : ^'/*' within block comment [-Wcomment]./common.h ./common.h :/* Revision 1.13 2002/11/24 22:52:17 crawdad:./common.h/* occupation. The keword REFERENCE and MULTP can now be used to indicate any121 :^139 : ./common.h1:46^::1: /* attempted since it doesn't work.37 ^:1:./common.hwarning : :1 : 123'/*' within block comment [-Wcomment]warning./common.h:/* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev warning:: 1 :: : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning88^: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]init_scf.cc1: :62/* -TDC :warning : 1'/*' within block comment [-Wcomment]: ^warning : '/*' within block comment [-Wcomment]/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop./* guessing code. The code no longer uses OPENTYPE to specify the type of ./common.h :^^ 47/* --Joe Kenny:./common.h /* Merging the gbye-file30 branch into the main trunk.1 :^122./common.h^::35:/* Started PSI 3 repository :warning1: ^./common.h./common.h1:'/*' within block comment [-Wcomment] : :init_scf.cc:: 8938/*warning63warning:: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet'/*' within block comment [-Wcomment]: :1^:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT : warning1: '/*' within block comment [-Wcomment] 1 : '/*' within block comment [-Wcomment]/*:^ ^ ./common.h warning : warning'/*' within block comment [-Wcomment]:/*^ ./common.h: '/*' within block comment [-Wcomment]./common.h 48^ :::/* -TDC1/*./common.h:140./common.h:124 : :1:^: /* occupation. The keword REFERENCE and MULTP can now be used to indicate any^36warning901 ./common.h : :: 1::1warning^39 init_scf.cc:'/*' within block comment [-Wcomment]./common.h: : : warning:1 :warningwarning'/*' within block comment [-Wcomment]: 64: :'/*' within block comment [-Wcomment]123 : '/*' within block comment [-Wcomment]: 1::1 :'/*' within block comment [-Wcomment] warningwarning : : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:/* Revision 1.12 2002/04/03 02:06:01 janssen1 : ^warning /* Revision 1.2 2000/03/28 15:45:31 evaleev: '/*' within block comment [-Wcomment] ./common.h^: 49:1./common.h::91 :warning/* Revision 1.13 2002/11/24 22:52:17 crawdad: 1 '/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: /* Revision 1.6 1999/11/11 16:00:38 localpsi^ ^^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad./common.h warninginit_scf.cc :^124/* and a whole bunch of other codes has to be fixed to work with such basis sets.:: :./common.h65 :11: '/*' within block comment [-Wcomment]/* ROHF calculation) This code was moved to occ_fun.c. The code can also:./common.h: ^warning 37: 41: ^:warning1::1'/*' within block comment [-Wcomment] : ./common.h'/*' within block comment [-Wcomment] ./common.h: :/* Finish changes to use new include paths for libraries.141 warning:: warning125:^1: '/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]/* Increased the MAX_BASIS and MAXIOFF to 4096 1^ ./common.h: warning: 50: :./common.h1warning:/* ROHF calculation) This code was moved to occ_fun.c. The code can also '/*' within block comment [-Wcomment]warning:: : ^92'/*' within block comment [-Wcomment]/* Removal of mxcoef stuff for chkpt runs. /* Fixed minor bug in occupations. STB (11/11/99)'/*' within block comment [-Wcomment] :/* /* 1./common.h:: ^ ^ 125 ^./common.h^ warning:/* Merging the gbye-file30 branch into the main trunk.init_scf.cc:: 66 : 1 ./common.h42:./common.h'/*' within block comment [-Wcomment]:^ ::1:: warning 114251./common.h : /*: ^: ::warning'/*' within block comment [-Wcomment]warning1: ./common.h381: '/*' within block comment [-Wcomment]:::96/* guess at any multplicity in a highspin case, provided enough electrons.::1'/*' within block comment [-Wcomment] 1warning : ::warning/* -TDC/*^'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] warningwarning/* guess at any multplicity in a highspin case, provided enough electrons.: ^^: ./common.h'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]init_scf.cc./common.h::67 :126::./common.h4311::126/* -TDC::1: ^ :1 /* Revision 1.4 1999/08/11 19:24:53 evaleevwarning warning/* Revision 1.11 2002/03/25 02:51:57 janssen: ./common.hwarning : : ^'/*' within block comment [-Wcomment] ^:: '/*' within block comment [-Wcomment]/* Revision 1.10 1999/11/11 21:15:13 localpsi warning '/*' within block comment [-Wcomment]39 /*^: ./common.h:./common.h1 :'/*' within block comment [-Wcomment]: /*: /*^ ^./common.hwarning14352^ :: ./common.h::./common.h/* Revision 1.5 1999/11/04 19:24:29 localpsi1 97^./common.h:'/*' within block comment [-Wcomment]:1::: :1127 12744 :init_scf.cc :::warning/*warning :: warning1'/*' within block comment [-Wcomment]:11: ^68: : 1warning ::'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:: ./common.h '/*' within block comment [-Wcomment]warning:warningwarning40 : : : :'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:/* libciomr.h -> libciomr/libciomr.h1 :^ warning: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad'/*' within block comment [-Wcomment] ./common.h^ : 53./common.h::145::1: warningwarning/* Direct SCF improved: /* Revision 1.7 1999/11/02 18:10:12 evaleev: ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024./*^ ./common.h./common.h ^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix^ ::./common.h./common.h^: 128129./common.h: 4198::^1:/* Minor fixes related to libchkpt conversion.::11 ./common.h:1 54:::init_scf.cc :^ :warning warning144:warning 1: warning'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]69: ./common.h::: 1 :'/*' within block comment [-Wcomment] 46warning'/*' within block comment [-Wcomment]:1/*:: : 1^warning'/*' within block comment [-Wcomment]: warning'/*' within block comment [-Wcomment]/* Direct SCF improved: /* : ^ ./common.h'/*' within block comment [-Wcomment]warning ^:: 130./common.h'/*' within block comment [-Wcomment]: 1/* Removal of mxcoef stuff for chkpt runs../common.h:/*129/* -TDC:: : 1warning^99^^:: '/*' within block comment [-Wcomment]: ./common.h1/* Revision 1.10 2001/06/29 20:39:27 evaleev ./common.h./common.h::warning ::42145 ^: /* in G94 and also fixed restarting so that if you have different wavefuntions,warning47'/*' within block comment [-Wcomment]: : /* Revision 1.6 1999/10/22 19:47:17 evaleev: :'/*' within block comment [-Wcomment] 1^1 1./common.h: : /*: ^^ warning: init_scf.cc : warning./common.h./common.h55warning:'/*' within block comment [-Wcomment]: :::130: :70'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]13111:/*: ::1 : 1warning/* -TDC: warning^: '/*' within block comment [-Wcomment]^: warning '/*' within block comment [-Wcomment]: ./common.h./common.hwarning/* OH and in case your wondering who localpsi is, it is the superuser on my pc '/*' within block comment [-Wcomment]::: 48 :43'/*' within block comment [-Wcomment]:^1 /* Revision 1.3 1999/08/11 18:39:03 evaleev1 : : ./common.h^ warning :warning100: :: ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 1: :146 /*:warning 1: :/* Revision 1.6 1999/10/22 19:47:17 evaleev^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).'/*' within block comment [-Wcomment] ^ ^ /* everything works. Also if you specify no DOCC and SOCC and restart, if the ./common.hwarning./common.h : /* Revision 1.12 2002/04/03 02:06:01 janssen:/* Modified cscf to use libpsio to store supermatrix files.:'/*' within block comment [-Wcomment]./common.h^ 44 132^ : ^::1 131 /* that contains my psi files.init_scf.cc1./common.h:: ./common.h^::71:: 491 : 1./common.hwarning::56:warning:: 1 :101 : :'/*' within block comment [-Wcomment]:warningwarning1'/*' within block comment [-Wcomment] : : 1: warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:/* Added some checks on the lowest eigenvalue of the overlap matrix.: /* '/*' within block comment [-Wcomment] warning^^warning: : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] ./common.h: :133/*:147 :11/*^ /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad:/* Finish changes to use new include paths for libraries. : ^ ^ ./common.h ^/* wavefunctions are different, it will guess again. warning./common.h./common.h::warning : ^:./common.h57:45: ::'/*' within block comment [-Wcomment] 50102:init_scf.cc11:'/*' within block comment [-Wcomment]1/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). :::72 : 1 /*: ^:warningwarning: 1warning '/*' within block comment [-Wcomment]: ^:/* Revision 1.5 1999/08/17 19:04:13 evaleev: warning^: '/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /*: warning ./common.h ./common.h^132: ::1 :./common.h:'/*' within block comment [-Wcomment]148 :warning134 :51: ::1/*'/*' within block comment [-Wcomment]11::: ^/* Revision 1.9 1999/11/04 19:24:28 localpsi warninginit_scf.cc/*warning/* Revision 1.9 2001/01/04 14:13:34 sbrownwarning/* Minor fixes related to libchkpt conversion.^: : 73./common.h: : '/*' within block comment [-Wcomment]^ ^::'/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] 1 103: ./common.h : ./common.hwarning::1./common.h: 13346::'/*' within block comment [-Wcomment]/* Revision 1.11 2002/03/25 02:51:57 janssen:: 158warning 1::: : warning^: '/*' within block comment [-Wcomment]1/* Changed the default symmetric orthogonalization to the canonical'/*' within block comment [-Wcomment]./common.hwarning : :: ^/* Revision 1.2 1999/07/24 18:13:49 crawdad'/*' within block comment [-Wcomment]warning 52 : ^:'/*' within block comment [-Wcomment]./common.h 1 :/* -TDC:/* Revision 1.4 1999/11/02 18:10:13 evaleev135 ./common.h^ warning:: : 149^1'/*' within block comment [-Wcomment]init_scf.cc:: warning : :1/* Revision 1.5 1999/08/17 19:04:13 evaleev:'/*' within block comment [-Wcomment]74./common.h: :147 ^::warning /* libciomr.h -> libciomr/libciomr.h1: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix:warning ./common.h'/*' within block comment [-Wcomment]: ^ : warning^134'/*' within block comment [-Wcomment]: ./common.h:: 1'/*' within block comment [-Wcomment]./common.h 104:: 53::/* orthogonalization. Now, if near-linear dependencies in the basis are found,1/* Fixed the problem with iconv: The new versions of linux had iconv already/*warning 1 /* Direct SCF improved: : ^:^ ^'/*' within block comment [-Wcomment] warning^ warning: ./common.h ./common.h: '/*' within block comment [-Wcomment]./common.h :::'/*' within block comment [-Wcomment]48init_scf.cc:13659 :1::75/*:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.11::: 1 warning^: warning^:warning : '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]warning./common.h: '/*' within block comment [-Wcomment] :./common.h'/*' within block comment [-Wcomment] :54 :1501:: 1/* Changed the default symmetric orthogonalization to the canonical/*: warning/* in G94 and also fixed restarting so that if you have different wavefuntions, ^: ^warning '/*' within block comment [-Wcomment]^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: init_scf.cc ./common.h'/*' within block comment [-Wcomment]:./common.h^:76:135 : /* Revision 1.12 2002/04/03 02:06:01 janssen:1051./common.h1 ::^: /* -Daniel/* Revision 1.10 2001/06/29 20:39:27 evaleev:1 :137warning ./common.hwarning ::: ^^: warning'/*' within block comment [-Wcomment]1: 49'/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv.:'/*' within block comment [-Wcomment]: 1./common.h : ./common.h :^ 55warning:: warning: 1'/*' within block comment [-Wcomment]./common.h151: :: 1:'/*' within block comment [-Wcomment]60 : :warning 1: warning:'/*' within block comment [-Wcomment]: /* Revision 1.3 1999/08/17 19:04:15 evaleevwarning '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]^ /* init_scf.cc^/* : 77^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no :^1./common.h :: 61/* Modified cscf to use libpsio to store supermatrix files.:./common.h/* everything works. Also if you specify no DOCC and SOCC and restart, if thewarning1 : /* Finish changes to use new include paths for libraries.138/* orthogonalization. Now, if near-linear dependencies in the basis are found,: :'/*' within block comment [-Wcomment]^ ^: 1 : warning ^^warning./common.h./common.h: '/*' within block comment [-Wcomment]: :: 106./common.h'/*' within block comment [-Wcomment]:56./common.h:: 136:1501::: 1:: 1warningwarning: :'/*' within block comment [-Wcomment] : warningwarning: : /* Changed the default symmetric orthogonalization to the canonical'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/*'/*' within block comment [-Wcomment] ^ /* Revision 1.8 2000/12/05 19:40:02 sbrown/*/* longer a square matrix. Had to rework some routines in libfile30, and add some.^ init_scf.cc ^^:^./common.h : 78./common.h:57:./common.h./common.h:1:139:51:1:62: 1:1/* wavefunctions are different, it will guess again.::warning1: :'/*' within block comment [-Wcomment] : warningwarning^: warning'/*' within block comment [-Wcomment] : : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h : 107/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 137/* Revision 1.9 2001/01/04 14:13:34 sbrown: /*1^ : ^warning ./common.h: /* Revision 1.11 2002/03/25 02:51:57 janssen'/*' within block comment [-Wcomment]: ./common.h :58108^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT/* Added Unrestricted Kohn-Sham DFT. :^: 1/* orthogonalization. Now, if near-linear dependencies in the basis are found, 1 : ^: ./common.hwarning./common.h./common.h ^:: :52:warning 63'/*' within block comment [-Wcomment]140init_scf.cc:: : ::179'/*' within block comment [-Wcomment]:11:1 :: :warning warning: warning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]/* ^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h/* Fixed the problem with iconv: The new versions of linux had iconv already ./common.h^:: 64138./common.h::/* Revision 1.8 1999/11/02 23:55:55 localpsi: 5911::^1: warning:/* libciomr.h -> libciomr/libciomr.hwarning : ./common.h: /* and a whole bunch of other codes has to be fixed to work with such basis sets.:^'/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment] 109 : ^./common.h:'/*' within block comment [-Wcomment] 1 ./common.h:::141 53/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning: :^: 11: '/*' within block comment [-Wcomment]: init_scf.cc : 80warningwarning:: : 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: warning/*: /* assigned to something else so I changed all references of it to scf_conv. /*/* Revision 1.7 2000/10/13 19:51:19 evaleev '/*' within block comment [-Wcomment]^ ^ ^./common.h^ : 142 ./common.h::./common.h./common.h160:: ::warning54: 651:'/*' within block comment [-Wcomment]::/* longer a square matrix. Had to rework some routines in libfile30, and add some.1/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. :1 :warningwarning: ^^ : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning ./common.h./common.h: :/*'/*' within block comment [-Wcomment]/* Revision 1.4 1999/08/11 19:24:53 evaleev:110 139 : /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no1 :^^^ :1 init_scf.cc./common.h::81:./common.hwarning143: :warning:: 11: 61'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:/* Revision 1.10 2001/06/29 20:39:27 evaleev : : 1warning :/*: ^warning : '/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]^ : ./common.h '/*' within block comment [-Wcomment]./common.h:: 11155::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: 66^: /* Added Unrestricted Kohn-Sham DFT.1 ./common.h:^:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT 144 warning^:./common.h: /* longer a square matrix. Had to rework some routines in libfile30, and add some.1/* Modified cscf to use libpsio to store supermatrix files.: :./common.h63 ^::^:warning 1140 ./common.h:102formgo.cc::19:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^/* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ ./common.hformgo.cc:103:: 101./common.h::1: :56warning :: warning1'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment] warning/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix/* Started PSI 3 repository : '/*' within block comment [-Wcomment]^^ /*./common.hformgo.cc ::^10411:1 ::./common.h1 ::warning57 warning: :'/*' within block comment [-Wcomment]1: :'/*' within block comment [-Wcomment] /*warning /* in G94 and also fixed restarting so that if you have different wavefuntions,: ^ '/*' within block comment [-Wcomment]formgo.cc^ :12 :/* Revision 1.9 2001/01/04 14:13:34 sbrown ./common.h1^:: warning 105:: 1./common.h'/*' within block comment [-Wcomment]:: 58warning:/* Revision 1.4 1999/11/17 19:40:46 evaleev ^: 1 '/*' within block comment [-Wcomment]formgo.cc: : 13warning/* everything works. Also if you specify no DOCC and SOCC and restart, if the:1 : :^ '/*' within block comment [-Wcomment]warning ./common.h:106:: 1'/*' within block comment [-Wcomment]/* Fixed the problem with iconv: The new versions of linux had iconv already: /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though..warning^ : '/*' within block comment [-Wcomment]^./common.h :59formgo.cc/* wavefunctions are different, it will guess again.: :^114 ::./common.h: 1warning107:1::: '/*' within block comment [-Wcomment] warningwarning: : /* assigned to something else so I changed all references of it to scf_conv.'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^/* /* ^ ./common.h^: 60./common.h:formgo.cc:1:15108: warning:1:: :1:'/*' within block comment [-Wcomment] warningwarning: /*: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^/* Revision 1.3 1999/11/02 23:55:57 localpsi/* Revision 1.8 1999/11/02 23:55:55 localpsi ^./common.h^ :formgo.cc./common.h:10961:16:1::1: 1:warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^/* Revision 1.8 2000/12/05 19:40:02 sbrown ^./common.h :./common.h110::62::1 :1warning: '/*' within block comment [-Wcomment]warning: : '/*' within block comment [-Wcomment]warning /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. : /*'/*' within block comment [-Wcomment] ^ /* Added Unrestricted Kohn-Sham DFT.^ formgo.cc ^: ./common.h17./common.h:::1:1111:63:1: : :1 :warningwarning'/*' within block comment [-Wcomment]:warning : : '/*' within block comment [-Wcomment] : warning'/*' within block comment [-Wcomment]/*warning'/*' within block comment [-Wcomment]: /* 1. Added the capability to do UHF. All of the features available with the 1'/*' within block comment [-Wcomment]: ^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^'/*' within block comment [-Wcomment]: /* warning/* and a whole bunch of other codes has to be fixed to work with such basis sets../common.h:^^/*./common.h: '/*' within block comment [-Wcomment] 145 /* 1. Added the capability to do UHF. All of the features available with the:^ :formgo.cc^ form_vec.cc 1121: ^::./common.h:18 30./common.h1: :::./common.h/* version has not been fully tested and some scf-optn test cases do not run:14111warning64: :::: :112^1warning: '/*' within block comment [-Wcomment]1: : warningwarning '/*' within block comment [-Wcomment]:1./common.hwarning: : ::: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning: 13/* Revision 1.3 1999/08/11 18:39:03 evaleev'/*' within block comment [-Wcomment] warning:'/*' within block comment [-Wcomment]/* other refrences have been added for UHF. '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: 1 ^^/* /* calculations. Only done for the RHF case. '/*' within block comment [-Wcomment]: : ./common.h^ ^./common.h^/*: warning form_vec.cc/* 1. Added the capability to do UHF. All of the features available with the: 113 146: warning'/*' within block comment [-Wcomment]:./common.h^:^:: 1 31/* Revision 1.7 2000/10/13 19:51:19 evaleev: 1 formgo.cc:./common.h '/*' within block comment [-Wcomment]:: 1421warning^::warning 124./common.h::1:/* other refrences have been added for UHF.: '/*' within block comment [-Wcomment]19: ::11: warning : /*'/*' within block comment [-Wcomment] 67^::./common.hwarning:^'/*' within block comment [-Wcomment] : 1 /*: 65^/* correctly beccause of changes in mid-March 2004 to optking. /*:warningwarning'/*' within block comment [-Wcomment]: : ./common.h : ^: ./common.h form_vec.cc'/*' within block comment [-Wcomment]1 ./common.h^:64 warning:'/*' within block comment [-Wcomment]:1::114: : 1./common.h113::3214/* Added some checks on the lowest eigenvalue of the overlap matrix. '/*' within block comment [-Wcomment]warning::: '/*' within block comment [-Wcomment]:: ^ 1warningwarning11 :: :./common.h: :/* Revision 1.4 1999/08/11 19:24:53 evaleev '/*' within block comment [-Wcomment] :warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] warning ^147 warning/* other refrences have been added for UHF. : : 1/* ROHF calculation) This code was moved to occ_fun.c. The code can also: ./common.h '/*' within block comment [-Wcomment]:/* Revision 1.6 2000/08/23 17:15:16 sbrown '/*' within block comment [-Wcomment]:^^ /* 143 warning^ :./common.h1: /* -TDCformgo.cc^:./common.h::'/*' within block comment [-Wcomment] /* Revision 1.4 2000/07/06 21:06:05 sbrown : 20125/*68warning ^^: : ./common.hform_vec.cc^:::33/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.:: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a /* Revision 1.7 2000/10/13 19:51:19 evaleev11 11411:'/*' within block comment [-Wcomment] warning^^:./common.h:^ ./common.h: : : 1 :warning15./common.h:./common.h148'/*' within block comment [-Wcomment]:warningwarning: : ./common.h::::66: 1 : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1115:65 :::warning'/*' within block comment [-Wcomment] :warning1: 1: : warning '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]:warning : '/*' within block comment [-Wcomment]: /*warning : /* : /* Fixed a seg fault inf form_vec.c'/*' within block comment [-Wcomment]^/*'/*' within block comment [-Wcomment] warning : ^/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.^^'/*' within block comment [-Wcomment]/* Added portions to separate out the correlation and exchange energy at the formgo.cc :^ form_vec.cc /* guess at any multplicity in a highspin case, provided enough electrons../common.h./common.h./common.h21^: 34::::144 :^: 671161:./common.h:/* Revision 1.2 1999/07/24 18:13:49 crawdad1./common.h:: :1: :/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a1warning: :warning126: warning:^69 :: ^1warning '/*' within block comment [-Wcomment]:: 1 '/*' within block comment [-Wcomment]:/* map) This entailed adding a pointer array right after the header in the SCF : warning warning'/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]./common.h /*:: : /*:warning : ^'/*' within block comment [-Wcomment] 149/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 115^./common.h:: ^^: 11:: 116warning : /*./common.h ::'/*' within block comment [-Wcomment]form_vec.cc1^./common.hwarning145/* Revision 1.6 2000/08/23 17:15:16 sbrown :: :: : 35^ ./common.h66'/*' within block comment [-Wcomment]1 /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: warning::: 1/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: :'/*' within block comment [-Wcomment]127 :11./common.h^warning/* end the calculation as well as do the consistency check on the integrated: warning::: '/*' within block comment [-Wcomment]^: warning68: ^ ./common.h'/*' within block comment [-Wcomment]warning ./common.h:'/*' within block comment [-Wcomment]:formgo.cc17: :1 ::/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.70 '/*' within block comment [-Wcomment]: :22 1/*^1 :warning:: warning:/* Revision 1.3 1999/08/11 18:39:03 evaleev1./common.h/* map) This entailed adding a pointer array right after the header in the SCF'/*' within block comment [-Wcomment]^ : :/* Revision 1.3 2000/07/06 20:04:01 sbrown: ^warning'/*' within block comment [-Wcomment]: ./common.h^ :warning 67150/* section of file30 that pointed to all of the data for the SCF caclulation.: 1 :'/*' within block comment [-Wcomment] : ./common.h^:: /* Revision 1.7 1999/11/02 18:10:12 evaleev '/*' within block comment [-Wcomment]./common.h1116^ warning^form_vec.cc :::/* density. : :146 :1warning '/*' within block comment [-Wcomment]./common.h36./common.h1:: ^'/*' within block comment [-Wcomment]: :::128 117warning:1 :/* Added portions to separate out the correlation and exchange energy at the./common.h: /* -Daniel1 :^: warning1./common.h: :'/*' within block comment [-Wcomment]71/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in : : '/*' within block comment [-Wcomment]warning^ : 1^./common.hwarningwarning151: :/* map) This entailed adding a pointer array right after the header in the SCF: /* Revision 1.6 2000/08/23 17:15:16 sbrown:: : 69'/*' within block comment [-Wcomment]1 warning ./common.h'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment] ::^: :'/*' within block comment [-Wcomment] 1 18::warning./common.hformgo.cc: /*1::'/*' within block comment [-Wcomment]warning23 :/* Direct SCF improved68/* Added some checks on the lowest eigenvalue of the overlap matrix.: :^1 /*:^/* section of file30 that pointed to all of the data for the SCF caclulation.'/*' within block comment [-Wcomment] :warning : ^warning'/*' within block comment [-Wcomment] 1 ./common.h^ /* Added capabilities to send the eigenvector to cints for DFT:: 72^:./common.h/* Functions were added to libfile30 to account for this and they are ./common.h'/*' within block comment [-Wcomment]:: : 147^./common.h :1291171warning^: :::1: 11:form_vec.cc ./common.h :'/*' within block comment [-Wcomment]: :warning37::warning1 warning: : 118/* AO basis, to avoid difficulties of transforming between MO and AO bases:: warning'/*' within block comment [-Wcomment]:: 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated: warning : ./common.h /* '/*' within block comment [-Wcomment]: /*/* section of file30 that pointed to all of the data for the SCF caclulation.^ warning19 ^^ : :^1 '/*' within block comment [-Wcomment]./common.h :./common.h/* calculations.: formgo.cc./common.h:148: ^:24:70 warning130/* Revision 1.5 2000/07/10 18:03:30 sbrownform_vec.cc:1:: :'/*' within block comment [-Wcomment] :138:1/* Added portions to separate out the correlation and exchange energy at the: 1^:^ /* incorporated in this code.: :^1 /* Functions were added to libfile30 to account for this and they are warning : '/*' within block comment [-Wcomment] :warningwarning ./common.hwarning : /* when linear dependencies are present. ./common.h^: ./common.h: ^'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]69 warning:: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: :1191 ./common.h73:/* density.20::1./common.h :warning/*: :::/* Revision 1.6 1999/10/22 19:47:17 evaleev1'/*' within block comment [-Wcomment]^ ^ 1 118 :: :warning form_vec.ccwarning./common.h^ 1: :: :'/*' within block comment [-Wcomment]/* Revision 1.2 1999/07/24 18:13:49 crawdadwarning:: ./common.h'/*' within block comment [-Wcomment]39 71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* end the calculation as well as do the consistency check on the integrated:72 :1^: ./common.hwarning:: 70'/*' within block comment [-Wcomment]: 1:/* Revision 1.5 2000/07/10 18:03:30 sbrown warning^ : ./common.h'/*' within block comment [-Wcomment] :73/* density.:1 :^ warning: ./common.h'/*' within block comment [-Wcomment] :71/* Enabling cscf to send over just the occupied SCF eigenvector for DFT: 1^: ./common.h:warning74: '/*' within block comment [-Wcomment] :1/* ^: ./common.hwarning:: 72'/*' within block comment [-Wcomment]: 1:/* calculations. Only done for the RHF case. ^warning : ./common.h'/*' within block comment [-Wcomment]: 75:/* Revision 1.5 2000/07/10 18:03:30 sbrown1: ^ warning./common.h: :'/*' within block comment [-Wcomment]73 :/* 1^: warning: '/*' within block comment [-Wcomment]./common.h: 76:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT1 :^ warning : ./common.h'/*' within block comment [-Wcomment]: 74:/* Revision 1.4 2000/06/22 22:14:58 evaleev1: warning^: '/*' within block comment [-Wcomment]./common.h :77/* calculations. Only done for the RHF case. :^ 1./common.h:: 75warning: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./common.h::7678::11::151 warning warning warnings: : generated. '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* Revision 1.4 2000/06/22 22:14:58 evaleev ^^ ./common.h./common.h::7977::11: :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^^ ./common.h./common.h::'/*' within block comment [-Wcomment]78:80 1::1/* Enabling cscf to send over just the occupied SCF eigenvector for DFT : warning ^: warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h: 74 /* :1/*^: ^./common.h warning::./common.h: 13179::'/*' within block comment [-Wcomment]:181 1::1/* calculations. Only done for the RHF case.: : warningwarning^warning: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h :/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)./* Revision 1.3 2000/06/02 13:32:14 kenny/* 75 ^^:^ 1 : ./common.h./common.h./common.hwarning:80::: :82132:'/*' within block comment [-Wcomment]1: 11:::/* warningwarning: warning^: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]./common.h/* :76:1: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global/* ^ ^warning ^ : ./common.h'/*' within block comment [-Wcomment] ./common.h./common.h:::/* Revision 1.4 2000/06/22 22:14:58 evaleev8113383 :::^111 ::: ./common.h warning: warning:'/*' within block comment [-Wcomment]warning: 77'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]:/*/* Revision 1.5 1999/08/17 19:04:13 evaleev 1 ^:^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of warning ./common.h:^: ./common.h'/*' within block comment [-Wcomment]134 :82 :./common.h::1:841: warning:/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).warning: 1: : '/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment] warning /* Changed the default symmetric orthogonalization to the canonical: ./common.h: 78/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global'/*' within block comment [-Wcomment] ^: 1/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,./common.h: : ^formgc.ccwarning: 135'/*' 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/<>/include -I/<>/src/lib -I../../../src/lib errchk.cc | sed 's/^errchk.o/errchk.o errchk.d/g' > errchk.d :1 ./common.h:9:/*85:1 ::warning^ 1: : '/*' within block comment [-Wcomment]./common.hwarningwarning :79: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* orthogonalization. Now, if near-linear dependencies in the basis are found, 1: ^/* but avoids problems when accuracy is switched and we have to wipe out density/* Revision 1.1.1.1 2000/02/04 22:52:30 evaleevwarning ^: ^ ./common.h'/*' within block comment [-Wcomment] :formgc.cc:./common.h/* Revision 1.3 2000/06/02 13:32:14 kenny 136:10:^1::86 1:1warning:./common.h: : :'/*' within block comment [-Wcomment]warningwarning: '/*' within block comment [-Wcomment] 80 : :'/*' within block comment [-Wcomment] /* Started PSI 3 repository ^1/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: warning/* matrices. Also added error message and exit if direct rohf singlet isformgc.cc^ : '/*' within block comment [-Wcomment]:./common.h^ :11 137:/* :1./common.h1:^ ::87 warning./common.h warning:: :: 1'/*' within block comment [-Wcomment]81'/*' within block comment [-Wcomment]: : warning/*: '/*' within block comment [-Wcomment] ^ /* attempted since it doesn't work.formgc.cc :^12 :./common.h1:88:: 1/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning: : warning^'/*' within block comment [-Wcomment]: ^ '/*' within block comment [-Wcomment]./common.h :138/* Revision 1.3 1999/10/22 19:47:18 evaleev./common.h/* --Joe Kenny: :1^83 :^: 1formgc.cc : :warning : ./common.hwarning13'/*' within block comment [-Wcomment]::: 1891:'/*' within block comment [-Wcomment]::1 :warning/* longer a square matrix. Had to rework some routines in libfile30, and add some. : 157 warningswarning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc/* Functions were added to libfile30 to account for this and they are warning./common.h/*: :90^: 82'/*' within block comment [-Wcomment]::^^./common.h 11 :: generated. : /* ./common.h 149 formgo.cc^::warningwarning: 121: : :25:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h :1 ^:warning:1 82: : '/*' within block comment [-Wcomment]warning: 1 ./common.h: :warning'/*' within block comment [-Wcomment]:139 : warning : :warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: /* incorporated in this code./* incorporated in this code.'/*' within block comment [-Wcomment] ^^ formgo.cc/* -Daniel:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad 26./common.h^ ::^ 1119/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT./common.h/* Increased the MAX_BASIS and MAXIOFF to 4096./common.h::: 1 :: 151^^ warning22: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few globalwarning: 1./common.h::init_scf.cc : '/*' within block comment [-Wcomment]:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT921::1'/*' within block comment [-Wcomment]83 ^ /* /*::: 1warningwarning./common.h ^^ :warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: : ^ 83'/*' within block comment [-Wcomment] ./common.h/*./common.h: warning:/*1 formgo.cc:140^: ::120 :warning:'/*' within block comment [-Wcomment]^./common.h271::: 1 :961 '/*' within block comment [-Wcomment]:warning:: :1 : '/*' within block comment [-Wcomment]warningwarning: '/*' within block comment [-Wcomment] warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of/* and a whole bunch of other codes has to be fixed to work with such basis sets. '/*' within block comment [-Wcomment]^ /* 3. Updated and fixed all of the problems associated with my previous/* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h^^ : 84/* and a whole bunch of other codes has to be fixed to work with such basis sets.init_scf.ccformgo.cc./common.h:: 84:::1211^281:: 1::./common.h ::1 warning141warning :: :warning: warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not /*warning ^: ^'/*' within block comment [-Wcomment] ./common.hinit_scf.cc/*::85/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) 24^: 1/*:: 1^ :./common.h :warning142^./common.h warning: ::: '/*' within block comment [-Wcomment]198'/*' within block comment [-Wcomment] :./common.h:: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, 1120 warning::1^: '/*' within block comment [-Wcomment]:/* guessing code. The code no longer uses OPENTYPE to specify the type of/* guessing code. The code no longer uses OPENTYPE to specify the type of warning ./common.h : :warning^^'/*' within block comment [-Wcomment] 85/* mathematically right.: :formgo.cc1/* Revision 1.2 1999/08/11 19:24:53 evaleev /*'/*' within block comment [-Wcomment]./common.h: 29: ^ :: ^ ^1221:warning1 /* Revision 1.4 1999/08/11 19:24:53 evaleev :init_scf.cc ./common.h: :'/*' within block comment [-Wcomment] :warningwarning./common.h:: 99^: 86: : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]:251:: 143warning::11:: 1: '/*' within block comment [-Wcomment]:warningwarning /* 3. Updated and fixed all of the problems associated with my previous: : '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]^ : '/*' within block comment [-Wcomment]./common.h :121:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ /* but avoids problems when accuracy is switched and we have to wipe out density ./common.h^: 26:./common.h1::86 :warning1: :'/*' within block comment [-Wcomment] warning : /* occupation. The keword REFERENCE and MULTP can now be used to indicate any/* occupation. The keword REFERENCE and MULTP can now be used to indicate any'/*' within block comment [-Wcomment] ^ /*^ formgo.cc ^:./common.h :30/* OH and in case your wondering who localpsi is, it is the superuser on my pc:123./common.h: 11:^27:: : 1warningwarning./common.h: : ::'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 100 /* guessing code. The code no longer uses OPENTYPE to specify the type ofwarning :/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: ^'/*' within block comment [-Wcomment] 1 /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.^ :./common.h ^ : warning./common.hinit_scf.cc::12287: 144/* matrices. Also added error message and exit if direct rohf singlet is::: '/*' within block comment [-Wcomment]11:1^ : : warning warningwarning: : ./common.h'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]87 :/*1 :^ warning/*/* Revision 1.15 2003/08/17 22:57:37 crawdad./common.h: :^ '/*' within block comment [-Wcomment]145/* that contains my psi files. ^ : /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet init_scf.cc1/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet^ ^ ::88./common.h^ :warning./common.h: formgo.cc281./common.h:: ::::/* attempted since it doesn't work.'/*' within block comment [-Wcomment]warning101311:124: : /* occupation. The keword REFERENCE and MULTP can now be used to indicate any:1:1 :^ '/*' within block comment [-Wcomment] warning^:1warning : : '/*' within block comment [-Wcomment] :./common.h'/*' within block comment [-Wcomment]warning ./common.h::: warning'/*' within block comment [-Wcomment]88123::/*/* Revision 1.3 1999/08/11 18:39:03 evaleev: 11 '/*' within block comment [-Wcomment]^ :: ^ warningwarning./common.h: : ./common.h/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: 102^ 146: :11:init_scf.cc: :warningwarning/* --Joe Kenny89: : '/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] ^1 /* Removing libfile30 from the repository. I believe that all code reference : ^./common.hwarning :: 89'/*' within block comment [-Wcomment]./common.h: :129:/* Revision 1.9 1999/11/04 19:24:28 localpsi: warning1 : ^ : formg2.cc:9:g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib ecalc.cc | sed 's/^ecalc.o/ecalc.o ecalc.d/g' > ecalc.d 1: warning: '/*' within block comment [-Wcomment] warning./common.h: :103'/*' within block comment [-Wcomment]/* Revision 1.1.1.1 2000/02/04 22:52:30 evaleevfindit.cc ::111/* to the library have also been properly removed. The current version:^ ^ warning : ./common.hformg2.cc'/*' within block comment [-Wcomment] :10:30/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix :^1 :: ./common.hwarning:104: :1'/*' within block comment [-Wcomment]: :/* passes all test cases on my systems.warning : ^1 '/*' within block comment [-Wcomment]: warning ./common.h: /* in G94 and also fixed restarting so that if you have different wavefuntions,'/*' within block comment [-Wcomment]: 31^: /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev1: ./common.h warning^: : '/*' within block comment [-Wcomment]105: findit.cc1::12 /* -TDC:warning 1: '/*' within block comment [-Wcomment]^ : ./common.h/* everything works. Also if you specify no DOCC and SOCC and restart, if the warning:32^: : '/*' within block comment [-Wcomment]1 :./common.h: 106/* Started PSI 3 repositorywarning: ^1: :'/*' within block comment [-Wcomment]findit.cc :13warning:/*: 1 :'/*' within block comment [-Wcomment] ^ warning: ./common.h:/* wavefunctions are different, it will guess again.33'/*' within block comment [-Wcomment]: 1/*^: warning^./common.h :: 107findit.cc'/*' within block comment [-Wcomment]: 1::14/* Revision 1.14 2002/12/22 17:01:14 evaleev : warning1^ : :./common.h'/*' within block comment [-Wcomment] : warning/*34: '/*' within block comment [-Wcomment]:^ 1./common.h/* Revision 1.3 1999/08/17 19:04:14 evaleev:: warning108^: :'/*' within block comment [-Wcomment]1findit.cc :: 15warning:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: 1 : ^'/*' within block comment [-Wcomment]warning : ./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi '/*' within block comment [-Wcomment]:^35:1 :./common.h: 109/* Changed the default symmetric orthogonalization to the canonical:warning ^1: '/*' within block comment [-Wcomment] : findit.ccwarning:/*: 16 '/*' within block comment [-Wcomment]: ^1: ./common.hwarning:/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: 36 '/*' within block comment [-Wcomment]:^ 1 :./common.h :warning110: :'/*' within block comment [-Wcomment]/* orthogonalization. Now, if near-linear dependencies in the basis are found,1 /* Added a version of CSCF that can work with CINTS./* ROHF calculation) This code was moved to occ_fun.c. The code can also : ^ ^/* Revision 1.13 2002/11/24 22:52:17 crawdad ^ warning ^init_scf.cc: :findit.cc./common.h'/*' within block comment [-Wcomment]90::./common.h: :1737:12511::/*::11: : ^ warningwarningwarning./common.hwarning: : '/*' within block comment [-Wcomment]: :: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]111 : 1/* -Ed: /* Merging the gbye-file30 branch into the main trunk. ^ ^/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* guess at any multplicity in a highspin case, provided enough electrons.warning : '/*' within block comment [-Wcomment]^./common.h:^ /* Added some checks on the lowest eigenvalue of the overlap matrix. 38:'/*' within block comment [-Wcomment]findit.cc:./common.h 1 :1:^18:126::/* ROHF calculation) This code was moved to occ_fun.c. The code can also :1 warningwarning1 :: : ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: ^warning: 147 :: 1/* -TDC:warning '/*' within block comment [-Wcomment]/* 1. Added the capability to do UHF. All of the features available with the : ^ formgo.cc'/*' within block comment [-Wcomment]warning : ^ :'/*' within block comment [-Wcomment]32 ./common.h/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)../common.h: /*::1 ^39 112:^/*:: 1^formgc.cc 1: ./common.h:warning :/* Revision 1.2 2000/07/05 21:47:30 sbrown:14: :./common.h'/*' within block comment [-Wcomment]warning 1271^:: 148warning::/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no warning'/*' within block comment [-Wcomment]: :11: '/*' within block comment [-Wcomment]::'/*' within block comment [-Wcomment] ^ form_vec.cc warningwarning/* :: findit.cc'/*' within block comment [-Wcomment]: 40:/*'/*' within block comment [-Wcomment]^:19 /* other refrences have been added for UHF. ^ 1: :formgc.cc1^: :./common.h 15warning./common.hwarning::/* guess at any multplicity in a highspin case, provided enough electrons.1: :: 40'/*' within block comment [-Wcomment] :^ formgo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ formgo.cc:34/* Revision 1.7 1999/11/02 18:10:12 evaleev: /* Revision 1.2 1999/07/24 18:13:49 crawdad^ ^ ./common.h:128./common.h113:149'/*' within block comment [-Wcomment]:warning11:::1: : :1:1 warningwarning'/*' within block comment [-Wcomment] ::: : warning warning'/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/*'/*' within block comment [-Wcomment] ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev /* longer a square matrix. Had to rework some routines in libfile30, and add some.^ ^ formgc.cc/* Direct SCF improved: findit.cc^16:: 120::./common.h 1:warning:: 129 '/*' within block comment [-Wcomment]:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdadwarning 1/* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. : ^: '/*' within block comment [-Wcomment] ^warning: ./common.h '/*' within block comment [-Wcomment]: 41form_vec.cc::1/*:41/* Revision 1.2 1999/08/17 19:04:15 evaleev : ^warning1/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.: :/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a^ ^ '/*' within block comment [-Wcomment] warning./common.h^./common.h :/* Changed the default symmetric orthogonalization to the canonicalformgo.cc: 115: :'/*' within block comment [-Wcomment]:130^35 :1./common.h :1/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT::1:/*formgc.cc: 150 : : ^warning^warning1/* Removal of mxcoef stuff for chkpt runs.17warning : : : : :form_vec.cc1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]findit.cc '/*' within block comment [-Wcomment]: 21^warning :: ./common.h :: 42'/*' within block comment [-Wcomment] :1:warning42:1: : :'/*' within block comment [-Wcomment]/* -Danielwarningwarning/* Revision 1.6 1999/10/22 19:47:17 evaleev: 1 : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]^^ warning./common.h:./common.h/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet131:1: : : 151^'/*' within block comment [-Wcomment] warning:/* Changed the default symmetric orthogonalization to the canonical/* map) This entailed adding a pointer array right after the header in the SCF : 1'/*' within block comment [-Wcomment] :./common.h^^ :/* -TDC warning124formgo.cc./common.h :: :'/*' within block comment [-Wcomment]: ^1/* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev/* orthogonalization. Now, if near-linear dependencies in the basis are found,11636 ::/*1 : :^ ./common.h/* and a whole bunch of other codes has to be fixed to work with such basis sets.^1 ^warning warning: : ^:: form_vec.cc'/*' within block comment [-Wcomment]43 formgc.cc :'/*' within block comment [-Wcomment]: 43::findit.cc18/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).warning11:: 1: :'/*' within block comment [-Wcomment]:22: ^ : 1warningwarning: warning: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment] :warning : 132'/*' within block comment [-Wcomment]: 1/*: ^warning : /*'/*' within block comment [-Wcomment] ./common.h ^: 44:/*findit.cc1 /* Started PSI 3 repository:^: 23 : /* ROHF calculation) This code was moved to occ_fun.c. The code can alsowarning/* orthogonalization. Now, if near-linear dependencies in the basis are found,^./common.h/* section of file30 that pointed to all of the data for the SCF caclulation.1 ^:: :^form_vec.cc^'/*' within block comment [-Wcomment]/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be 133 : : warningformgo.cc./common.h44./common.h^1:: ::37: :'/*' within block comment [-Wcomment]1171::125formgc.cc :11:: :warning :warning 1: :: '/*' within block comment [-Wcomment]19warningwarning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdadwarning1'/*' within block comment [-Wcomment] : /*: ^'/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:51 crawdad warning ./common.h ^: :^ '/*' within block comment [-Wcomment]45 form_vec.cc:/* Revision 1.5 1999/08/17 19:04:13 evaleev: 145findit.cc^::: 1 :24./common.hwarning: :: /* Functions were added to libfile30 to account for this and they are1'/*' within block comment [-Wcomment]warning134: : :'/*' within block comment [-Wcomment]^ 1warning :: ./common.h'/*' within block comment [-Wcomment]warning: 118: :/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be'/*' within block comment [-Wcomment]1 : /* guess at any multplicity in a highspin case, provided enough electrons./* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no^ ^warning^: '/*' within block comment [-Wcomment] formgo.cc :formgc.cc38./common.h/* Minor fixes related to libchkpt conversion.::20 :^126/* Revision 1.2 1999/08/17 19:04:15 evaleev: 1 :1^1::: ./common.h :warningwarning/* incorporated in this code.warning form_vec.cc: /* Changed the default symmetric orthogonalization to the canonical:'/*' within block comment [-Wcomment]46: 46: :^ /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]^:1 : ./common.h 1 :./common.hwarningfindit.cc/*::119135: :: :125'/*' within block comment [-Wcomment]^warning1:: : :1 :warning '/*' within block comment [-Wcomment]./common.h : warningwarning'/*' within block comment [-Wcomment] :: : '/*' within block comment [-Wcomment]127'/*' within block comment [-Wcomment] : 1/* -TDC: /*/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no^warning : ^/* -Daniel ^ '/*' within block comment [-Wcomment]/* longer a square matrix. Had to rework some routines in libfile30, and add some.^ ./common.h ./common.h ::120^:formgo.cc1findit.cc47 ::::formgc.cc 39126::warning/* Changed the default symmetric orthogonalization to the canonical::21 1: : 1'/*' within block comment [-Wcomment]: 1^:warning:/* orthogonalization. Now, if near-linear dependencies in the basis are found,warning/* Revision 1.7 1999/11/02 18:10:12 evaleev: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^ warningwarning form_vec.cc ^ : : '/*' within block comment [-Wcomment]./common.h:: 136/*/*'/*' within block comment [-Wcomment] 47: ./common.h ::1^^1128: :: 1 /* 3. Updated and fixed all of the problems associated with my previous./common.hwarningwarning: : :'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment] 48warning : : 1./common.h'/*' within block comment [-Wcomment]:: 121 :warning1:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT /* Direct SCF improved^ ^ formgc.cc:./common.h22/* longer a square matrix. Had to rework some routines in libfile30, and add some.::1 :129^ :warning 1: :'/*' within block comment [-Wcomment] formgo.cc/* Revision 1.12 2002/04/03 02:06:01 janssen warning/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: : '/*' within block comment [-Wcomment]^40 ^ : ./common.h/* orthogonalization. Now, if near-linear dependencies in the basis are found,:1137/*: :./common.h1/* guessing code. The code no longer uses OPENTYPE to specify the type of ^ :^: warning49 ^warning./common.h: form_vec.cc:: : 148:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: :130./common.h 1::/* and a whole bunch of other codes has to be fixed to work with such basis sets.:warning1: '/*' within block comment [-Wcomment] 122:warning^:: 1 '/*' within block comment [-Wcomment]:warning : formgc.cc '/*' within block comment [-Wcomment]:warning 23: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ /* Finish changes to use new include paths for libraries. ^./common.h :138:./common.h1/* Revision 1.6 1999/10/22 19:47:17 evaleev/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT:: 50 ^ : ^warning1: :./common.h'/*' within block comment [-Wcomment]:formgo.cc 131::warning/* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev41/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1 : /* occupation. The keword REFERENCE and MULTP can now be used to indicate any::^'/*' within block comment [-Wcomment]^1 : ^/*warningform_vec.ccwarning formgc.cc: ::: ^'/*' within block comment [-Wcomment]49./common.h25'/*' within block comment [-Wcomment] :::1./common.h1231::: :warning1: 51: /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment]warning: : 1warning^'/*' within block comment [-Wcomment]: : ./common.h'/*' within block comment [-Wcomment]warning: : 139'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:/* and a whole bunch of other codes has to be fixed to work with such basis sets.1 :^ warning: '/*' within block comment [-Wcomment]/* Added a version of CSCF that can work with CINTS.formgo.cc ^:/* Revision 1.11 2002/03/25 02:51:57 janssen 42 :/*1^formgc.cc /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: :^26 warning./common.h:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet1^:: :./common.h52 '/*' within block comment [-Wcomment]warning/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: :^form_vec.cc: 1331 ::/* '/*' within block comment [-Wcomment] ^^:50warning./common.h : : 1:/* -Ed'/*' within block comment [-Wcomment] ./common.h^124:1formgo.cc: 140 ::1:: :1 warningwarning43::warning: : 1: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning : :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* libciomr.h -> libciomr/libciomr.h warning : ^'/*' within block comment [-Wcomment] ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleevwarning : ^'/*' within block comment [-Wcomment] formgo.cc:44:1: warning/* longer a square matrix. Had to rework some routines in libfile30, and add some.: /* ROHF calculation) This code was moved to occ_fun.c. The code can also '/*' within block comment [-Wcomment]/* and a whole bunch of other codes has to be fixed to work with such basis sets. /* Revision 1.10 2001/06/29 20:39:27 evaleev^ ^ ^^ ./common.h form_vec.cc::12551:./common.h:./common.h1:1::: 55141 warningwarning:: :: 1'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical:: warning/* Added a version of CSCF that can work with CINTS.^warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ ./common.h :135:1:/* formgo.ccwarning :: ^45 '/*' within block comment [-Wcomment]:1 :./common.h warning:: 142:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* guess at any multplicity in a highspin case, provided enough electrons. ^ /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:126:./common.h1/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: :56^ : warning1: :form_vec.cc/* Revision 1.4 1999/08/11 19:24:53 evaleev'/*' within block comment [-Wcomment] : warning^52 /*:: 1/* orthogonalization. Now, if near-linear dependencies in the basis are found, '/*' within block comment [-Wcomment]./common.h:^^ : 143 ./common.hwarning:: /*'/*' within block comment [-Wcomment]: 1^./common.h 127:: :136 :1./common.h:warning 1:: warning:57'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning : 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h/* Revision 1.9 2001/01/04 14:13:34 sbrown/* and a whole bunch of other codes has to be fixed to work with such basis sets.: 128^:^ 1 :./common.h form_vec.cc:warning:: 5853'/*' within block comment [-Wcomment]: :1/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1: : ^warning : /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. warning'/*' within block comment [-Wcomment] : ./common.h^'/*' within block comment [-Wcomment]: /* Direct SCF improved 137 :./common.h^1 /*::./common.h 144 ::^warning1129 : ::form_vec.cc'/*' within block comment [-Wcomment]: 1 54warning::: 1'/*' within block comment [-Wcomment]warning: : '/*' within block comment [-Wcomment]warning/* : '/*' within block comment [-Wcomment] ^/* ^ /* Fixed the problem with iconv: The new versions of linux had iconv already./common.h :./common.h145^:: 1301::./common.h1 :warning:: 59'/*' within block comment [-Wcomment] :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^./common.h :138:form_vec.cc1::55 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146/* Revision 1.6 1999/10/22 19:47:17 evaleev:1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:131:1: 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]/* Added a version of CSCF that can work with CINTS. ^ /* form_vec.cc^: 56:1./common.h::/* longer a square matrix. Had to rework some routines in libfile30, and add some.61 warning:: ^1 '/*' within block comment [-Wcomment]: /* Added some checks on the lowest eigenvalue of the overlap matrix../common.hwarning: 139/* -Ed:: ^1'/*' within block comment [-Wcomment] :/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).^ ./common.h ^: warning147: ./common.h::'/*' within block comment [-Wcomment]1321: :1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^/* ^/* Revision 1.8 2000/12/05 19:40:02 sbrown./common.h :148./common.h^:: 1331::./common.h1 ::warning 62: warning:'/*' within block comment [-Wcomment]: 1 '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: /* Added Unrestricted Kohn-Sham DFT.warning : ^'/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad/* Revision 1.5 1999/08/17 19:04:13 evaleev ./common.h^^: 63:1./common.h./common.h::134: :149warning1:: :1 :'/*' within block comment [-Wcomment] warningwarning : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: 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] /* Revision 1.7 2000/10/13 19:51:19 evaleev /*^ ^ /* Changed the default symmetric orthogonalization to the canonical./common.h./common.h ::^/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.65142 ::1^:./common.h1 : 135warning:./common.h: : warning1: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :150 :1warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.4 1999/08/11 19:24:53 evaleev ^ /* ^./common.h :143:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: '/*' within block comment [-Wcomment] ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^/* /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^ ./common.h^:./common.h 68::145./common.h:1:1:: 137warningwarning: :'/*' within block comment [-Wcomment]1: : '/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no /* Added portions to separate out the correlation and exchange energy at the^ ^ ./common.h:138./common.h::169:: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' 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] /* end the calculation as well as do the consistency check on the integrated ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some. ./common.h^: 70:1:./common.h :warning139: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ /* density../common.h :^149 :1:./common.h warning:: 71:'/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^^ ./common.h:73:./common.h1::150 :warning: 1'/*' within block comment [-Wcomment]: 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:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT warning : ^'/*' within block comment [-Wcomment] ./common.h:74/*: ^1 : warning./common.h: :142'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1:/* Revision 1.4 1999/08/11 19:24:53 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:/*143: 1^ : warning./common.h: :'/*' within block comment [-Wcomment] 76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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] /* Modifications for KS DFT. 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] /* 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 1.3 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] /* ^/* Revision 1.2 1999/07/24 18:13:49 crawdad ^./common.h :82:1./common.h:: 149warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.^ ^ ./common.h:83./common.h::1150:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib dmat_2.cc | sed 's/^dmat_2.o/dmat_2.o dmat_2.d/g' > dmat_2.d 1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formg2.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formg2.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formg2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formg2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formg2.cc:16:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formg2.cc:17:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formg2.cc:18:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formg2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formg2.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ formg2.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formg2.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formg2.cc:23:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from 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] 158/* Revision 1.8 2000/12/05 19:40:02 sbrown warning^ s./common.h generated. :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] /* ^ 182 warnings generated. 193 warnings generated. In file included from init_scf.cc:95: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] In file included from findit.cc:34: ./common.h:10In file included from :1formgc.cc:: 31warning: : ./common.h'/*' within block comment [-Wcomment]: 10:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in /* Revision 1.16 2004/05/03 04:32:40 crawdad^ ^ ./common.h/* Revision 1.16 2004/05/03 04:32:40 crawdad: 18./common.h^:: 111::1 warning:./common.h : warning:'/*' within block comment [-Wcomment]: 11 '/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ /* Major mods based on merge with stable psi-3-2-1 release. Note that this./common.h :./common.h12^::1 19:: 1./common.h::warning 12warning:: : 1'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21/* version has not been fully tested and some scf-optn test cases do not run: 1/* version has not been fully tested and some scf-optn test cases do not run^: ^warning: ./common.h'/*' within block comment [-Wcomment] :./common.h13::131::1 :warning: '/*' within block comment [-Wcomment]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] /* correctly beccause of changes in mid-March 2004 to optking. ^ /* correctly beccause of changes in mid-March 2004 to optking. ./common.h^: 14:1./common.h: :14warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^/* -TDC ^./common.h :15./common.h:1::15 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* ^./common.h :16/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: ./common.h1^:: 16:warning./common.h: 1:'/*' within block comment [-Wcomment]23:: 1:warning: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^./common.h :25./common.h::118:: 1warning: : /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in'/*' within block comment [-Wcomment] warning : ^ '/*' within block comment [-Wcomment] ./common.h:18:1: 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment]/* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ /* when linear dependencies are present. ./common.h^ :21:./common.h1::20 :1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:29./common.h::221::1 warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.warning: ^'/*' within block comment [-Wcomment] ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:/* passes all test cases on my systems. 24:^1 : warning./common.h: :'/*' within block comment [-Wcomment]31 :1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* The backtransformation of the DIIS error vectors to the AO basis was not /* mathematically right../common.h^: 32^ :./common.h:./common.h1:24::25 1warning:: :'/*' within block comment [-Wcomment]1 :warning : warning/*'/*' within block comment [-Wcomment] : ^ '/*' within block comment [-Wcomment] ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:/* mathematically right.1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:25:/*1 :^ warning: '/*' within block comment [-Wcomment]./common.h :27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev /* -TDC and EFV^ ^ ./common.h./common.h::3426::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* /* Revision 1.15 2003/08/17 22:57:37 crawdad^ ^ ./common.h:27./common.h:1::28 :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning/* Removing libfile30 from the repository. I believe that all code reference: '/*' within block comment [-Wcomment]^ ./common.h:/*29 :^1: warning./common.h: '/*' within block comment [-Wcomment]: 36:1: 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 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:/* to the library have also been properly removed. The current version1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 30:1: warning: '/*' within block comment [-Wcomment] /* 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:/* Merging the gbye-file30 branch into the main trunk.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :38/* passes all test cases on my systems.:1 :^ warning /* -TDC: '/*' within block comment [-Wcomment]./common.h^ :31:1./common.h:: 32/* -TDCwarning :: ^1'/*' within block comment [-Wcomment] : warning./common.h: :39'/*' within block comment [-Wcomment]/* -TDC: 1 :^ warning/*./common.h : ^:'/*' within block comment [-Wcomment] 32 :1./common.h::/* 33 warning:^: 1 '/*' within block comment [-Wcomment]:./common.h :warning40: /*:'/*' within block comment [-Wcomment] 1 ^: warning: ./common.h'/*' within block comment [-Wcomment]: 33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.14 2002/12/22 17:01:14 evaleev /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad^ ^ ./common.h:34./common.h::In file included from 141formgo.cc::1: :51warning : : warning./common.h'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]10 :1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: 42:^1 : warning./common.h: /* Revision 1.16 2004/05/03 04:32:40 crawdad:'/*' within block comment [-Wcomment] 35^: 1: warning/* -TDC: ./common.h^'/*' within block comment [-Wcomment] :/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ./common.h11:^:43/*: 11 ::^ ./common.h warning:: warning./common.h35: '/*' within block comment [-Wcomment]::'/*' within block comment [-Wcomment] 361 :: warning1:: /* '/*' within block comment [-Wcomment] warning : ^'/*' within block comment [-Wcomment] /* ./common.h^:44 :1./common.h: :warning36:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: /* Major mods based on merge with stable psi-3-2-1 release. Note that thiswarning: '/*' within block comment [-Wcomment]^ ./common.h:12:1: warning/* Revision 1.13 2002/11/24 22:52:17 crawdad: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad'/*' within block comment [-Wcomment]^ ^ ./common.h:./common.h37::451::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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] /*/* Merging the gbye-file30 branch into the main trunk. ^ ^/* Minor fixes related to libchkpt conversion. /* version has not been fully tested and some scf-optn test cases do not run ./common.h^ :./common.h ^40: ./common.h38:::./common.h4611::::13 1warning :: warning:1'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:/* -TDC39 :^1 : ./common.hwarning:: 47'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h/*:40 /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad:^ 1 ^: ./common.hwarning: :/* correctly beccause of changes in mid-March 2004 to optking../common.h'/*' within block comment [-Wcomment]:48 41^ :: 11:./common.h: : warning14warning:: 1: :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ /* ^/* Removal of mxcoef stuff for chkpt runs../common.h :^41/* Revision 1.12 2002/04/03 02:06:01 janssen./common.h:: 161:^:./common.h1 : :./common.h42:warning :491: warning::: '/*' within block comment [-Wcomment]1 '/*' within block comment [-Wcomment]warning : : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:/* Removal of mxcoef stuff for chkpt runs.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :42:1: /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:17/* Finish changes to use new include paths for libraries. :^1 :/* -TDC ./common.h warning:^50: :'/*' within block comment [-Wcomment]1 :./common.h :warning43: :'/*' within block comment [-Wcomment]1 : warning/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad/*: '/*' within block comment [-Wcomment]^ ^ /* ./common.h./common.h^::4551 ::11:./common.h: :warningwarning44: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46/* Revision 1.11 2002/03/25 02:51:57 janssen: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad1^ :^ warning : '/*' within block comment [-Wcomment]./common.h :./common.h52::45:1/* -TDC1 :^: warningwarning./common.h: : '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]47: 1/* AO basis, to avoid difficulties of transforming between MO and AO bases :^ warning : '/*' within block comment [-Wcomment]./common.h :19:/*1 :^ warning : '/*' within block comment [-Wcomment] ./common.h:48:1/* libciomr.h -> libciomr/libciomr.h: ^warning : '/*' within block comment [-Wcomment] ./common.h/* Minor fixes related to libchkpt conversion.: 53^: 1: ./common.hwarning:: 46'/*' within block comment [-Wcomment]: 1: warning: /* when linear dependencies are present./*'/*' within block comment [-Wcomment] ^228^ ./common.h warning./common.h/* -TDCs: :^/* Revision 1.12 2002/04/03 02:06:01 janssen generated. 5420 ::^11./common.h ::: 47warning :: warning./common.h1'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]:49 warning :: 1'/*' within block comment [-Wcomment]: /* ^/*warning : ./common.h^'/*' within block comment [-Wcomment]: 21:1./common.h: :48warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ /* Revision 1.12 2002/04/03 02:06:01 janssen ^./common.h :50:./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: 1^49:: 1warning:: ./common.h '/*' within block comment [-Wcomment]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/<>/include -I/<>/src/lib -I../../../src/lib dmat.cc | sed 's/^dmat.o/dmat.o dmat.d/g' > dmat.d 22'/*' within block comment [-Wcomment]: /*1: /* Modified cscf to use libpsio to store supermatrix files.^warning : ^'/*' within block comment [-Wcomment] ./common.h:./common.h51::561::1 :warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: 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:/* Revision 1.11 2002/03/25 02:51:57 janssen1 :^ warning : '/*' within block comment [-Wcomment] ./common.h/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: 52^: 1/* Revision 1.9 2001/01/04 14:13:34 sbrown: ./common.h^:warning 23: :./common.h1:'/*' within block comment [-Wcomment]:58 : 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' 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] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning/* The backtransformation of the DIIS error vectors to the AO basis was not: '/*' within block comment [-Wcomment]^ /* Fixed the problem with iconv: The new versions of linux had iconv already ^ /*./common.h./common.h ::^2459 ::11./common.h::: warning54: :warning1/* Revision 1.10 2001/06/29 20:39:27 evaleev'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]^warning : '/*' within block comment [-Wcomment] ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26/* Modified cscf to use libpsio to store supermatrix files.: 1/* assigned to something else so I changed all references of it to scf_conv.^ : ^warning : ./common.h'/*' within block comment [-Wcomment]:./common.h :5660:/*:1 1::^ warningwarning./common.h: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]27 : 1: warning/*/*: ^'/*' within block comment [-Wcomment] ^ ./common.h/* Modified cscf to use libpsio to store supermatrix files.:./common.h 61:^:57 1::1 ./common.hwarning::: 56'/*' within block comment [-Wcomment]warning :: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ /* ./common.h^:28 :1./common.h: :57warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ /* Revision 1.9 2001/01/04 14:13:34 sbrown ./common.h^: 62:1./common.h:: 58warning:: 1:'/*' 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] /* Added Unrestricted Kohn-Sham DFT. ^ /* Removing libfile30 from the repository. I believe that all code reference ./common.h^: 63:1./common.h:: 29warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: 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] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1:/* to the library have also been properly removed. The current version warning^: '/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. /*^ ^ ./common.h./common.h/* passes all test cases on my systems.:: 6160:^:11 :: ./common.h warning:warning: 31: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]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^: /* -TDC61 ./common.h^:: 661:./common.h:1: :32 warningwarning:: 1: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /*/* Revision 1.8 2000/12/05 19:40:02 sbrown /* ^ ^^ ./common.h:./common.h67::./common.h331:::162: : warningwarning: 1: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. /* Revision 1.6 2000/08/23 17:15:16 sbrown^ ^/* Revision 1.14 2002/12/22 17:01:14 evaleev ./common.h^./common.h/* Added Unrestricted Kohn-Sham DFT.: : 68^63:./common.h1 :::134 ./common.h::warning :1warning:: 63: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] warning1: :'/*' within block comment [-Wcomment] warning/* : '/*' within block comment [-Wcomment]^ ./common.h/*: 64^: 1: ./common.h:warning64: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:/* Revision 1.7 2000/10/13 19:51:19 evaleev69/* Revision 1.7 2000/10/13 19:51:19 evaleev: ^1^: warning: ./common.h/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: '/*' within block comment [-Wcomment]./common.h^ 65: :651:./common.h:1: 35:warning: : 1warning: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: 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] /* Revision 1.13 2002/11/24 22:52:17 crawdad /* density.^ ^ ./common.h./common.h:37::711::1 :warning : warning: '/*' within block comment [-Wcomment]/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.'/*' within block comment [-Wcomment] ^ /* ./common.h:^/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.66 :^1 ./common.h: :./common.hwarning72: ::'/*' within block comment [-Wcomment]166:: 1 :warning: /*'/*' within block comment [-Wcomment]warning : ^/* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment] ^ ./common.h./common.h/*:: 6738^:: 11::./common.h warning:warning: 67: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Revision 1.5 2000/07/10 18:03:30 sbrown 1 :^ warning: '/*' within block comment [-Wcomment]/* -TDC./common.h :73^: 1:./common.h :warning39: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.6 2000/08/23 17:15:16 sbrown: ^40: 1: ./common.hwarning:: 68'/*' within block comment [-Wcomment]: 1:/* Revision 1.6 2000/08/23 17:15:16 sbrown warning^: '/*' within block comment [-Wcomment] ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdadwarning: '/*' within block comment [-Wcomment]^ ./common.h:41:1: 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] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: /* calculations. Only done for the RHF case.warning : ^'/*' within block comment [-Wcomment] ./common.h/* Removal of mxcoef stuff for chkpt runs.: 75^: 1:./common.h :warning42: :'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:76:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:43:1: /* end the calculation as well as do the consistency check on the integratedwarning : ^ '/*' within block comment [-Wcomment] ./common.h:70/*: 1:^ warning: '/*' within block comment [-Wcomment]./common.h :44:1: warning: '/*' within block comment [-Wcomment]/* end the calculation as well as do the consistency check on the integrated ^/* density. /* Revision 1.4 2000/06/22 22:14:58 evaleev ./common.h^^: 70:./common.h1./common.h:::7771 ::1warning:1 :: warning'/*' within block comment [-Wcomment]warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad/* ^^ /* density. ./common.h^:./common.h 45:72:./common.h::11:71: : warning: 1warning'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown /* Minor fixes related to libchkpt conversion.^ ^ ./common.h./common.h::7346/* Revision 1.5 2000/07/10 18:03:30 sbrown:: 11:^: warningwarning: ./common.h: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]73 :1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).'/*' within block comment [-Wcomment] ^ /*./common.h :^78 :1:./common.h :warning48: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1/* Enabling cscf to send over just the occupied SCF eigenvector for DFT :^ warning: '/*' within block comment [-Wcomment]./common.h :74:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: /* Revision 1.3 2000/06/02 13:32:14 kenny warning^: '/*' within block comment [-Wcomment] ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* /* calculations. Only done for the RHF case.^ ^ ./common.h:./common.h81/* calculations. Only done for the RHF case.::175 ::^ 1 :warning : warning./common.h'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]75 /* Finish changes to use new include paths for libraries./*: 1^^: /*./common.h : warning./common.h82: ^::'/*' within block comment [-Wcomment] 501 ::./common.h 1warning/*::: 76warning'/*' within block comment [-Wcomment]^:: 1'/*' within block comment [-Wcomment]: ./common.h warning:76: /*:'/*' within block comment [-Wcomment] 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev/* Revision 1.4 2000/06/22 22:14:58 evaleev ^^ ./common.h./common.h::7777:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global:1 :1/* Revision 1.11 2002/03/25 02:51:57 janssen ^: ^./common.hwarningwarning: : : 83./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:: 52 1::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1:/* Revision 1.10 2001/06/29 20:39:27 evaleev warning^ : '/*' within block comment [-Wcomment] ./common.h:55:/*1 ^:/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). warning^./common.h: :79'/*' within block comment [-Wcomment]: ./common.h1::78 :warning1: :/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, '/*' within block comment [-Wcomment] warning^ : '/*' within block comment [-Wcomment] ./common.h:85:/*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:/* Modified cscf to use libpsio to store supermatrix files.80 ^: 1: warning./common.h: :'/*' within block comment [-Wcomment]56 :1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h/* Revision 1.3 2000/06/02 13:32:14 kenny: /*81^ : ^1 :./common.h :./common.hwarning80:: 57::/* but avoids problems when accuracy is switched and we have to wipe out density'/*' within block comment [-Wcomment]11 : :^ warningwarning: ./common.h/*: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] 86^ : 1/*:./common.h :warning^82 : :'/*' within block comment [-Wcomment]1./common.h :: 81warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ^ ./common.h:./common.h82::581::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global'/*' within block comment [-Wcomment] ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global^ /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h ^: 88:./common.h1./common.h:::5983 ::1warning:: 1'/*' within block comment [-Wcomment] :warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of /* --Joe Kenny^ ^ ./common.h:84./common.h::189:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv./* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^^ ./common.h./common.h::60:84:1:1 :/* Revision 1.2 2000/03/28 15:45:31 evaleevwarning : /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,warning : ^'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment] ./common.h./common.h/*::91 85::^11 :: ./common.hwarning: : 61warning'/*' within block comment [-Wcomment]:: 1 :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,./common.h/* Revision 1.8 2000/12/05 19:40:02 sbrown :^^92 :1:./common.h./common.h: 62warning::1: 85:'/*' within block comment [-Wcomment]: 1/* but avoids problems when accuracy is switched and we have to wipe out densitywarning :/* ^: warning'/*' within block comment [-Wcomment]^ ./common.h: : '/*' within block comment [-Wcomment]86 :./common.h1::96 :warning: 1:'/*' within block comment [-Wcomment] 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 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1/* but avoids problems when accuracy is switched and we have to wipe out density: /* matrices. Also added error message and exit if direct rohf singlet is^warning : ^ '/*' within block comment [-Wcomment]./common.h :86./common.h::187:: 1warning:/* Revision 1.7 2000/10/13 19:51:19 evaleev: ^'/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]./common.h :65:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment]/* --Joe Kenny /* matrices. Also added error message and exit if direct rohf singlet is^ /*^ ./common.h: ^89 :./common.h1::./common.h87 ::99warning1:: :1'/*' within block comment [-Wcomment] : warning/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. : warning/*: '/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment] ^ ./common.h./common.h::66:901:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* attempted since it doesn't work../common.h :^67 :1:./common.h :warning88:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev /* OH and in case your wondering who localpsi is, it is the superuser on my pc^ ^ ./common.h/* --Joe Kenny:./common.h 91:^:1001 ::1 :./common.h warning:warning: 89: :/* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 ^ : warning: ./common.h'/*' within block comment [-Wcomment]: 68:1:/* ^warning : '/*' within block comment [-Wcomment] ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning/* Increased the MAX_BASIS and MAXIOFF to 4096: ^'/*' within block comment [-Wcomment] ./common.h:/*92: ^1: warning: ./common.h'/*' within block comment [-Wcomment]: 102:1:/* Revision 1.2 2000/03/28 15:45:31 evaleev /*warning : ^'/*' within block comment [-Wcomment]^ ./common.h./common.h:91:96::11: :/* Added portions to separate out the correlation and exchange energy at thewarning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096/* Revision 1.10 1999/11/11 21:15:13 localpsi ^^ ./common.h./common.h::9297::11: :warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix/* density. ^ ^ ./common.h./common.h::10471::11:: warningwarning: : /* Revision 1.10 1999/11/11 21:15:13 localpsi'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ /* ^./common.h :/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)97./common.h ::72^:11 :: warningwarning: : ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown/* in G94 and also fixed restarting so that if you have different wavefuntions, ^^ ./common.h./common.h::10573::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* /* OH and in case your wondering who localpsi is, it is the superuser on my pc^ ^ ./common.h:99./common.h::1100::1 warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h/* everything works. Also if you specify no DOCC and SOCC and restart, if the:74 :^1 : warning./common.h/* that contains my psi files.: : '/*' within block comment [-Wcomment]106^: 1: ./common.hwarning:101:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: 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:/* calculations. Only done for the RHF case. /* Revision 1.9 1999/11/04 19:24:28 localpsiwarning^ : ^ '/*' within block comment [-Wcomment] ./common.h./common.h::10375:/* wavefunctions are different, it will guess again.:11 :^: warning./common.hwarning: : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] 107 :1: /*warning : ^'/*' within block comment [-Wcomment] /* that contains my psi files../common.h /*:^ 76 ^: 1:./common.h ./common.hwarning::: 108101'/*' within block comment [-Wcomment]::1 :1 :warning : '/*' within block comment [-Wcomment]/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mixwarning : ^'/*' within block comment [-Wcomment] ./common.h:104:1:/* warning: ^'/*' within block comment [-Wcomment] ./common.h:102:1: 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 1.8 1999/11/02 23:55:55 localpsi ^ /* in G94 and also fixed restarting so that if you have different wavefuntions, ./common.h^: 109:./common.h:1105::/* Revision 1.9 1999/11/04 19:24:28 localpsi 1^:warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h :103:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^^/* wavefunctions are different, it will guess again. ^ ./common.h./common.h:./common.h:110:107::10411::: 1warning : :warning'/*' within block comment [-Wcomment] : 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/*^: 108^:1 ./common.h:: ./common.h78warning:: :111'/*' within block comment [-Wcomment]1:: 1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.'/*' within block comment [-Wcomment] ^/* Revision 1.3 2000/06/02 13:32:14 kenny ./common.h^: 110:1: warning./common.h: '/*' within block comment [-Wcomment]:/* 1. Added the capability to do UHF. All of the features available with the 80 :^/*1 :^ ./common.hwarning./common.h: :'/*' within block comment [-Wcomment]: 112111::11/*:: warning^warning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]./common.h :81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1:/* 1. Added the capability to do UHF. All of the features available with the ^warning /* other refrences have been added for UHF.: ./common.h'/*' within block comment [-Wcomment]: 112 :^1 : warning: '/*' within block comment [-Wcomment] ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:/* other refrences have been added for UHF.1 :^ warning./common.h: :113'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global^ /* ^ ^ ./common.h./common.h:./common.h114:::831071:::1 :1 warning:: warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: 1^: ./common.hwarning:115: :'/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of109 :1^: warning: '/*' within block comment [-Wcomment]./common.h :84:1:/* map) This entailed adding a pointer array right after the header in the SCF warning^: '/*' within block comment [-Wcomment]./common.h :116:1: warning: '/*' within block comment [-Wcomment] /* 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/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.:117 :1^: warning: '/*' within block comment [-Wcomment] ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1: ^warning : '/*' within block comment [-Wcomment] ./common.h/* Functions were added to libfile30 to account for this and they are: 85^: 1./common.h::118 :warning1:: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1/* incorporated in this code.: ^warning : ./common.h'/*' within block comment [-Wcomment]: 119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: 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] /* 3. Updated and fixed all of the problems associated with my previous ^ /* 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h^: 122'/*' within block comment [-Wcomment]:1: warning: '/*' within block comment [-Wcomment] ./common.h:84:1: warning: '/*' within block comment [-Wcomment] ./common.h/* ^ /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1./common.h: ::12190warning::: 11:'/*' within block comment [-Wcomment]: warningwarning/* Functions were added to libfile30 to account for this and they are: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^./common.h :/* Revision 1.2 2000/03/28 15:45:31 evaleev118 ^:./common.h 1::./common.h85 ::warning911: ::1'/*' within block comment [-Wcomment] : warning/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: warning '/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of./common.h :^124 :1: warning./common.h: :'/*' within block comment [-Wcomment]/* incorporated in this code.122 :^/* Increased the MAX_BASIS and MAXIOFF to 40961 :^./common.h :./common.hwarning:119: :921::'/*' within block comment [-Wcomment]1 :warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /*./common.h :^96 :1: warning/* but avoids problems when accuracy is switched and we have to wipe out density./common.h: :'/*' within block comment [-Wcomment]^120 :/* ROHF calculation) This code was moved to occ_fun.c. The code can also1./common.h : :warning^86: :'/*' within block comment [-Wcomment]./common.h1: 125:: 1warning:: '/*' within block comment [-Wcomment]/* Revision 1.10 1999/11/11 21:15:13 localpsiwarning : ^'/*' within block comment [-Wcomment] ./common.h:97:1: warning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: '/*' within block comment [-Wcomment] ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^/* 3. Updated and fixed all of the problems associated with my previous ./common.h^:98 :1: warning./common.h: :'/*' within block comment [-Wcomment] 121:/* matrices. Also added error message and exit if direct rohf singlet is/*1 /* guess at any multplicity in a highspin case, provided enough electrons. :^ ^warning^ : '/*' within block comment [-Wcomment]./common.h ./common.h./common.h:::99126/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: 87^:1: 1:1::./common.h :warningwarningwarning124: : : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122/* attempted since it doesn't work.: 1:^/* OH and in case your wondering who localpsi is, it is the superuser on my pc warning^: '/*' within block comment [-Wcomment]./common.h ./common.h::88100::11:: warning: warning'/*' within block comment [-Wcomment]/* Revision 1.7 1999/11/02 18:10:12 evaleev: '/*' within block comment [-Wcomment] ^/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:128./common.h::1125:: /* that contains my psi files./* --Joe Kenny1 warning :^ : ^warning'/*' within block comment [-Wcomment]./common.h : '/*' within block comment [-Wcomment]: ./common.h101::189:: warning1: '/*' within block comment [-Wcomment]: /* occupation. The keword REFERENCE and MULTP can now be used to indicate any /*warning ^^: /* Direct SCF improved '/*' within block comment [-Wcomment]./common.h ./common.h :^: 123102/*:./common.h: 1:1^::129 :warningwarning1./common.h: : '/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment] 90 :/* guess at any multplicity in a highspin case, provided enough electrons.warning1 : :^'/*' within block comment [-Wcomment] warning./common.h/*: : '/*' within block comment [-Wcomment]126^/* Revision 1.9 1999/11/04 19:24:28 localpsi: 1^ :./common.h./common.h ::warning103: 130:'/*' within block comment [-Wcomment]:1 1:: warning : warning/*'/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: '/*' within block comment [-Wcomment] ^^ /* Revision 1.2 2000/03/28 15:45:31 evaleev ^./common.h./common.h ::127./common.h124:::1191:: :warning 1: warning'/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:104./common.h::1:131 :warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ /* Increased the MAX_BASIS and MAXIOFF to 4096./common.h ^: 128:1./common.h:: 92warning:: 1'/*' within block comment [-Wcomment]: /* in G94 and also fixed restarting so that if you have different wavefuntions,warning ^: '/*' within block comment [-Wcomment] ./common.h:/* ROHF calculation) This code was moved to occ_fun.c. The code can also105: /*1^ :^ /* Direct SCF improved warning : ^./common.h'/*' within block comment [-Wcomment]./common.h : 125/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).:./common.h: 96:1^:129: 1: :warning./common.h1 :: '/*' within block comment [-Wcomment]:warningwarning 132: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^/* everything works. Also if you specify no DOCC and SOCC and restart, if the ^/*./common.h :./common.h^:130 106::1./common.h1::: 133warningwarning: :'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]/* Revision 1.10 1999/11/11 21:15:13 localpsi : ^ warning: '/*' within block comment [-Wcomment]./common.h :/* guess at any multplicity in a highspin case, provided enough electrons.97 :^ 1: ./common.hwarning:: 126'/*' within block comment [-Wcomment]: /* wavefunctions are different, it will guess again.1 :^ warning./common.h: :/* Revision 1.6 1999/10/22 19:47:17 evaleev107'/*' within block comment [-Wcomment] :^ 1 /* Revision 1.5 1999/08/17 19:04:13 evaleev: /* ./common.h^ warning: ^: ./common.h131'/*' within block comment [-Wcomment]: 1:/* :./common.hwarning^134: 127: ::./common.h'/*' within block comment [-Wcomment]11 ::108 :warning:1: :'/*' within block comment [-Wcomment]warning /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): warning '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi :^ 99:./common.h:1109:: 1:warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). /* Revision 1.7 1999/11/02 18:10:12 evaleev^ ^ ./common.h/* Changed the default symmetric orthogonalization to the canonical: ./common.h132:^128 ::11./common.h::: 135 warning:warning: 1: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.warning : /*^ '/*' within block comment [-Wcomment] ^ ./common.h :110:1./common.h:: warning133: /* Direct SCF improved'/*' within block comment [-Wcomment]: 1^: /* OH and in case your wondering who localpsi is, it is the superuser on my pc/*warning ./common.h^: '/*' within block comment [-Wcomment]^:./common.h129 ::1111:./common.h1::: 100 warning:warning: 1: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found,/* ^^ ./common.h./common.h::130136/* Revision 1.5 1999/08/17 19:04:13 evaleev:: 11^:: warningwarning: : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] :/* that contains my psi files. 134^: 1:/* 1. Added the capability to do UHF. All of the features available with the ./common.h warning:^: 101 '/*' within block comment [-Wcomment]: 1./common.h:: 112:warning1: : '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.6 1999/10/22 19:47:17 evaleev ^/* other refrences have been added for UHF. ^ ./common.h./common.h::113131:1::1 :warning: '/*' within block comment [-Wcomment] warning/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: /*'/*' within block comment [-Wcomment] ^ ^./common.h :/* Changed the default symmetric orthogonalization to the canonical114 ./common.h::^1137 ::./common.h/* Revision 1.9 1999/11/04 19:24:28 localpsi1 :: ^warningwarning135 :: : '/*' within block comment [-Wcomment]1./common.h'/*' within block comment [-Wcomment] ::103 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ /*./common.h :115^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 133:1: 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/* orthogonalization. Now, if near-linear dependencies in the basis are found,: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix'/*' within block comment [-Wcomment]^ ^/* map) This entailed adding a pointer array right after the header in the SCF ./common.h^:./common.h :136104:./common.h1:::/* Revision 1.5 1999/08/17 19:04:13 evaleev1 116 :warning:^1: :'/*' within block comment [-Wcomment]warning : ./common.hwarning'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]134 :1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ /* section of file30 that pointed to all of the data for the SCF caclulation. ./common.h^ :139./common.h::1171:1:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* Changed the default symmetric orthogonalization to the canonical./common.h :^/* in G94 and also fixed restarting so that if you have different wavefuntions,137 : 1^: ./common.h :./common.hwarning135:: :'/*' within block comment [-Wcomment]1051/* Functions were added to libfile30 to account for this and they are: : 1warning^: : '/*' within block comment [-Wcomment] ./common.hwarning:118: :'/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT /* incorporated in this code. ^^ ./common.h:119./common.h:1:: 140warning: :'/*' within block comment [-Wcomment]1 : /*warning ^: '/*' within block comment [-Wcomment]./common.h :120:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: /* everything works. Also if you specify no DOCC and SOCC and restart, if thewarning : ^'/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^./common.h :106./common.h::1211:1:: warningwarning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^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]/* guessing code. The code no longer uses OPENTYPE to specify the type of /* Started PSI 3 repository^ ^ ./common.h:errchk.cc122::111::1: warning: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /*/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ^./common.h :123errchk.cc:1::12 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ /* Revision 1.2 1999/08/17 19:04:14 evaleev./common.h :^124 :1511errchk.cc warnings184:: generated. 13 warning :swarning: 1 generated. '/*' within block comment [-Wcomment]: warning: /* ROHF calculation) This code was moved to occ_fun.c. The code can also'/*' within block comment [-Wcomment] ^ /* Changed the default symmetric orthogonalization to the canonical./common.h :^125 :1errchk.cc:: 14warning:: 1'/*' within block comment [-Wcomment]: warning: /* guess at any multplicity in a highspin case, provided enough electrons.'/*' within block comment [-Wcomment] ^ ./common.h/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 126^: 1errchk.cc:: warning: 15:'/*' within block comment [-Wcomment]1 : /*warning : ^ '/*' within block comment [-Wcomment] ./common.h:127:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1 ^: warning : errchk.cc'/*' within block comment [-Wcomment] :16/* Revision 1.7 1999/11/02 18:10:12 evaleev :^1: warning./common.h:: 128'/*' within block comment [-Wcomment]: 1: warning/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no : ^'/*' within block comment [-Wcomment] errchk.cc/* Direct SCF improved:17: 1^: warning./common.h: :129'/*' within block comment [-Wcomment]: 1: warning/* longer a square matrix. Had to rework some routines in libfile30, and add some. : '/*' within block comment [-Wcomment]^ errchk.cc/*: ^18 :1:./common.h :warning130: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^/* Revision 1.6 1999/10/22 19:47:17 evaleev errchk.cc:^ 19./common.h::1:131 :warning1: :'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).^ ^errchk.cc :./common.h20::1132:1:: warningwarning: '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]/* other refrences have been added for UHF./* ^^/* ^errchk.cc:./common.h 21:./common.h::113:1331:1:1: warning: : warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /*/* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ ^/* Revision 1.5 1999/08/17 19:04:13 evaleev ./common.h^:errchk.cc 114::22./common.h1:::1134: :warning1 warning: :: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS./* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^/* Changed the default symmetric orthogonalization to the canonical ^ ^ errchk.cc: ./common.h:23./common.h:115:1135:::1: 1 warning:warning: warning: '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* -Ed /* wavefunctions are different, it will guess again.^ ^ ./common.h:107/* map) This entailed adding a pointer array right after the header in the SCF: 1:^ warning/* orthogonalization. Now, if near-linear dependencies in the basis are found,: ^'/*' within block comment [-Wcomment] ./common.h :116./common.h/*:: 1136^:: 1warning: ./common.h:'/*' within block comment [-Wcomment]: 108warning:: 1'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation./* Revision 1.8 1999/11/02 23:55:55 localpsi ^^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ./common.h^./common.h ::109117./common.h:::11137::: 1 warning:: '/*' within block comment [-Wcomment]warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are/* Shawn Brown - (11/2/99) Modified to the code in a few major ways./* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^^^ ./common.h./common.h./common.h:::138118::1101:11::: warningwarning: warning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ /* incorporated in this code../common.h :^111 :1./common.h::119 :1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ /*./common.h :^139 :./common.h:1120:: 1warning:: '/*' within block comment [-Wcomment]warning : /* 1. Added the capability to do UHF. All of the features available with the '/*' within block comment [-Wcomment]^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQTIn file included from /* 3. Updated and fixed all of the problems associated with my previous ^formg2.cc ^: 28/* other refrences have been added for UHF../common.h: ./common.h^:./common.h: 140:12110:::1./common.h11:::: 113warningwarningwarning: : :: '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.16 2004/05/03 04:32:40 crawdad ^: 114:1:./common.h :11warning:1: :/* guessing code. The code no longer uses OPENTYPE to specify the type of '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets.warning^ : ^./common.h'/*' within block comment [-Wcomment] :122./common.h::1141:: 1warning:: '/*' within block comment [-Wcomment]warning : /* Major mods based on merge with stable psi-3-2-1 release. Note that this/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a '/*' within block comment [-Wcomment] ^ ^ ./common.h/*:./common.h12 ::^1115 ::1./common.h :warning: : 142'/*' within block comment [-Wcomment]warning: /* occupation. The keword REFERENCE and MULTP can now be used to indicate any: 1 :^'/*' within block comment [-Wcomment] warning: ./common.h'/*' within block comment [-Wcomment]: 123:1: warning: /* version has not been fully tested and some scf-optn test cases do not run ^'/*' within block comment [-Wcomment] ./common.h:13:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.4 1999/08/11 19:24:53 evaleev/* map) This entailed adding a pointer array right after the header in the SCF ^^ ./common.h./common.h::116143::11:: /* correctly beccause of changes in mid-March 2004 to optking./* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singletwarning warning : ^: ^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]./common.h :14./common.h::1124: :warning1: : '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: ecalc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.4.1 2004/04/10 19:41:32 crawdad15 warning^s generated. ecalc.cc:13 :./common.h1:141:: 1warning:: '/*' within block comment [-Wcomment]warning : /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of'/*' within block comment [-Wcomment] ^ /*ecalc.cc :^14 :./common.h1::142 :warning1: :'/*' within block comment [-Wcomment] warning: /* building the error vector in the AO basis as FDS-SDF, followed by xformation'/*' within block comment [-Wcomment] ^ ecalc.cc/* Revision 1.4 1999/08/11 19:24:53 evaleev :^15 :./common.h1::143 :warning1: :'/*' within block comment [-Wcomment] warning: /* into the orthogonal AO basis. This code converges faster for test cases'/*' within block comment [-Wcomment] ^ /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ecalc.cc^: 16./common.h::1144:: 1:warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* like cc8, but fails for linearly dependent basis sets for unknown reasons. /* ^^ ecalc.cc./common.h::14517::11:: warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* Revision 1.3 1999/08/11 18:39:03 evaleev /* -TDC^ ^./common.h: 146ecalc.cc::1:18 :1warning:: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] warning : /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev '/*' within block comment [-Wcomment]/* Added some checks on the lowest eigenvalue of the overlap matrix.^ /*^ ./common.h ./common.h^:: 17147:ecalc.cc:1:1:19: : warning1warning:: '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] warning /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in/* '/*' within block comment [-Wcomment] ^ ^^ /* Revision 1.9 2003/04/14 17:25:47 sherrill ./common.h ./common.h./common.h:148^::: 137:181ecalc.cc1::::1 20 :warning: warning'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]1warning :: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no '/*' within block comment [-Wcomment] warning/* Revision 1.2 1999/07/24 18:13:49 crawdad: ^ '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases^ ./common.h ^:/* Change "total energy" to "SCF total energy" to make more explicit for./common.h 138 ::./common.h^149:1: ecalc.cc1:19: ::21warning 1:: warning:1'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]warning /* longer a square matrix. Had to rework some routines in libfile30, and add some.g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib diis.cc | sed 's/^diis.o/diis.o diis.d/g' > diis.d : /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^'/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h: ^/* new users. Yeah, this will probably break some test case perl scripts139: ./common.h: ^1./common.h150: ::201ecalc.cc warning:::: 1'/*' within block comment [-Wcomment] 22: warning: : 1warning'/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment]/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT /* -Danielwarning/*^ : '/*' within block comment [-Wcomment] ^ ^./common.h./common.h :/* temporarily :)./common.h:140 :151:1:^21:1 : :1ecalc.ccwarning ::: warning 23'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]warning: : 1/*'/*' within block comment [-Wcomment]: ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. warning/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad^: '/*' within block comment [-Wcomment]^./common.h :./common.h/*141: :22^:1 1:ecalc.cc: : warning24warning: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 :/* warning/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.^ : '/*' within block comment [-Wcomment]^./common.h :142./common.h:/* Revision 1.8 2001/01/04 14:13:35 sbrown :^123 : :ecalc.ccwarning1:: : 25'/*' within block comment [-Wcomment]warning:1 : :'/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleevg++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib dft_inputs.cc | sed 's/^dft_inputs.o/dft_inputs.o dft_inputs.d/g' > dft_inputs.d warning : ^/* The backtransformation of the DIIS error vectors to the AO basis was not'/*' within block comment [-Wcomment] ./common.h :^143 /* Fixed the problem with iconv: The new versions of linux had iconv already:./common.h 1:^: 24:warningecalc.cc1: ::'/*' within block comment [-Wcomment]26 :1warning: :'/*' within block comment [-Wcomment] warning: /* mathematically right./* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.'/*' within block comment [-Wcomment] ^^ /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1:g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib cleanup.cc | sed 's/^cleanup.o/cleanup.o cleanup.d/g' > cleanup.d warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024../common.h :^140 :./common.h:1144:: 1warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* ^ ^ ./common.h:./common.h141::1451:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^/* Revision 1.3 1999/08/11 18:39:03 evaleev ^./common.h: 142./common.h::1146:: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h/* Added some checks on the lowest eigenvalue of the overlap matrix.:143 :^1 : ./common.hwarning:: 147'/*' within block comment [-Wcomment]: 1: warning: /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.'/*' within block comment [-Wcomment] ^/* ./common.h^ :144./common.h::1481:: warning1: '/*' within block comment [-Wcomment]: warning/* : ^'/*' within block comment [-Wcomment] ./common.h:g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib cscf.cc | sed 's/^cscf.o/cscf.o cscf.d/g' > cscf.d 145dmat_2.cc/* Revision 1.2 1999/07/24 18:13:49 crawdad:1: : 9:^1warning: : '/*' within block comment [-Wcomment]./common.h:warning 149: :'/*' within block comment [-Wcomment]/* Revision 1.3 1999/08/11 18:39:03 evaleev1 :^ warning/* Revision 1.2 1999/08/17 19:04:14 evaleev: ./common.h :'/*' within block comment [-Wcomment] ^ 146:1dmat_2.cc::10/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. warning: :1^ '/*' within block comment [-Wcomment]:./common.h : 150warning:: /* Added some checks on the lowest eigenvalue of the overlap matrix. 1'/*' within block comment [-Wcomment]^: warning./common.h:: 147:'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical1:/* -Daniel ^ warningdmat_2.cc^ :: 11'/*' within block comment [-Wcomment]./common.h: 1:/*:151 ^:warning 1:: ./common.h warning: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] 148:1:/* orthogonalization. Now, if near-linear dependencies in the basis are found, warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: ^ warning: '/*' within block comment [-Wcomment] dmat_2.cc/*: 12/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.^: 1^: ./common.h:warning150:: '/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be :151:^1: dmat_2.ccwarning:: '/*' within block comment [-Wcomment]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: ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation./* -TDC and EFV./common.h ^ : 144:1: warning^./common.h: :'/*' within block comment [-Wcomment] 26:1: warning: '/*' within block comment [-Wcomment] /*./common.h :^ 117/*: 1^: ./common.h./common.h::warning27145:: :11:'/*' within block comment [-Wcomment]: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev/* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ^ ./common.h:146:1:./common.h :warning28: '/*' within block comment [-Wcomment]: 1/* Functions were added to libfile30 to account for this and they are: warning: ^'/*' within block comment [-Wcomment] ./common.h:118:/* Added some checks on the lowest eigenvalue of the overlap matrix.1 :^ ./common.hwarning:147: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code./* Removing libfile30 from the repository. I believe that all code reference /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ^^ ./common.h./common.h::29149./common.h:::11119:: :warning 1: :warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.warning ^: '/*' within block comment [-Wcomment] ./common.h:150:1: warning/* to the library have also been properly removed. The current version: '/*' within block comment [-Wcomment] ^ ./common.h/* -Daniel :^ 30./common.h::1151:: 1warning:: '/*' 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/* passes all test cases on my systems.: warning^: '/*' within block comment [-Wcomment] ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1/* guessing code. The code no longer uses OPENTYPE to specify the type of: ^warning: '/*' within block comment [-Wcomment] ./common.h:/*122: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^^ ./common.h./common.h::34:1123:: 1:warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.'/*' within block comment [-Wcomment] ^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet./common.h :35^: /* -Ed1 :^ warning./common.h: '/*' within block comment [-Wcomment]: 124:1:/* 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: 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] /* guess at any multplicity in a highspin case, provided enough electrons. /*^ ^ ./common.h./common.h::12640::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:/* Revision 1.7 1999/11/02 18:10:12 evaleev1: ^warning : '/*' within block comment [-Wcomment] ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved/* Removal of mxcoef stuff for chkpt runs. ^^ ./common.h:129./common.h::421::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* -TDC130 :1^: warning./common.h: :'/*' within block comment [-Wcomment]43 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: /* Minor fixes related to libchkpt conversion.warning : ^'/*' within block comment [-Wcomment] ./common.h:46:1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:133:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* libciomr.h -> libciomr/libciomr.h ^^ ./common.h./common.h::53137:1::1 warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^./common.h :55:1./common.h:: 138warning: :'/*' within block comment [-Wcomment]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:/* longer a square matrix. Had to rework some routines in libfile30, and add some.1 :^ warning : '/*' within block comment [-Wcomment] ./common.h:139:1: warning: /* 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] /* assigned to something else so I changed all references of it to scf_conv. ^ ecalc.cc:27:1: warning: '/*' within block comment [-Wcomment] /*/* end the calculation as well as do the consistency check on the integrated ^^ ./common.hecalc.cc::7028::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.7 2000/12/05 19:40:03 sbrown ^ ecalc.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment]/* Added Unrestricted Kohn-Sham DFT. ^ ecalc.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:/* Revision 1.6 2000/09/02 20:48:51 evaleev74 :^1 : warningecalc.cc: :'/*' within block comment [-Wcomment]32 :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: /* Print out one- and two-electron energies every iteration if iprint&2 .'/*' within block comment [-Wcomment] ^ ecalc.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:34:1: 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 1.5 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] /* Modifications for KS DFT. 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] /* end the calculation as well as do the consistency check on the integrated ^ ecalc.cc:37:1: warning: '/*' within block comment [-Wcomment] /* density./* Revision 1.3 2000/06/02 13:32:14 kenny ^ ^ ecalc.cc:./common.h38::801::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* ^^ ecalc.cc./common.h::3981::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: 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 dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ ecalc.cc:43:1: warning: '/*' within block comment [-Wcomment] /* '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: /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).warning : '/*' within block comment [-Wcomment]^ ecalc.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:45:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is /* Revision 1.2 2000/06/02 13:32:16 kenny^ ^ ./common.h:87ecalc.cc::146:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ecalc.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:48:1: warning: /* attempted since it doesn't work. '/*' within block comment [-Wcomment]^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: 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] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ecalc.cc:50./common.h::192:: 1warning:: '/*' within block comment [-Wcomment]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: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,warning : ^'/*' within block comment [-Wcomment] ecalc.cc:51:1: 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]/* but avoids problems when accuracy is switched and we have to wipe out density ^ /* ^ecalc.cc :52:./common.h1::99 :warning: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ecalc.cc:53/* OH and in case your wondering who localpsi is, it is the superuser on my pc:1 :^ warning: '/*' within block comment [-Wcomment]./common.h :100:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^/* that contains my psi files. ^ ecalc.cc:./common.h54::1011::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: /* --Joe Kennywarning : ^'/*' within block comment [-Wcomment] ecalc.cc:55:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:56:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ecalc.cc:^59 :1: warning./common.h: :'/*' within block comment [-Wcomment]104 :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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ecalc.cc:63:1: warning: /* wavefunctions are different, it will guess again.'/*' within block comment [-Wcomment] ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a'/*' within block comment [-Wcomment] /*^ ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment]ecalc.cc :66:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ecalc.cc:67:1: 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] /* section of file30 that pointed to all of the data for the SCF caclulation. /* Revision 1.5 1999/08/17 19:04:13 evaleev^ ^ ecalc.cc:./common.h68::1341::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1/* Functions were added to libfile30 to account for this and they are: warning^: '/*' within block comment [-Wcomment] 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also/* 3. Updated and fixed all of the problems associated with my previous ^ ecalc.cc: 72:1: warning^: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h./common.h::125136::11:: warning: warning'/*' within block comment [-Wcomment]: '/*' 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:/* guess at any multplicity in a highspin case, provided enough electrons.137: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:138./common.h::1128:: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: ^warning : '/*' within block comment [-Wcomment] ecalc.cc:75:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: 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]/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: 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] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ecalc.cc:77:1: /* Revision 1.5 1999/08/17 19:04:13 evaleevwarning /* and a whole bunch of other codes has to be fixed to work with such basis sets.: ^^'/*' within block comment [-Wcomment] ./common.h./common.h:/*: 134^141 ::ecalc.cc1:1:78 ::warning1 : :'/*' within block comment [-Wcomment]warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ /* Changed the default symmetric orthogonalization to the canonicalecalc.cc :79^:/* Revision 1.4 1999/08/11 19:24:53 evaleev 1^:./common.h :warning135./common.h: ::'/*' within block comment [-Wcomment]1431 ::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ecalc.cc:80:1: warning/* orthogonalization. Now, if near-linear dependencies in the basis are found,: '/*' within block comment [-Wcomment] ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^ ^ ecalc.cc/* Revision 1.3 1999/08/11 18:39:03 evaleev:./common.h :81^137: :1:1 :./common.h warning:warning: 146: '/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix./* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ^ ./common.h:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be147 ./common.h^::1381: :1 :warningecalc.cc: '/*' within block comment [-Wcomment]: warning82: :1'/*' within block comment [-Wcomment]/*: ^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]/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: '/*' within block comment [-Wcomment]^ ecalc.cc:83:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:/* -Daniel140 ^: 1./common.h:: 151warning:1: /* longer a square matrix. Had to rework some routines in libfile30, and add some.:'/*' within block comment [-Wcomment] warning^: '/*' within block comment [-Wcomment] ecalc.cc:/*84 :^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]/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ecalc.cc:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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 1.1.1.1 1999/04/12 16:59:26 evaleev ^ ecalc.cc:88:1: 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 a version of CSCF that can work with CINTS. ^ ecalc.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* 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. 157 warnings generated. '/*' 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] /* ^ 218 warnings generated. 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] dmat.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT /* Revision 1.7 2000/12/05 19:40:03 sbrown^ ^ ./common.h:74dmat.cc::110:: 1:warning : warning: '/*' within block comment [-Wcomment]'/*' 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] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/10 18:03:30 sbrown ^/* ^dmat.cc :13:1:./common.h warning:: '/*' within block comment [-Wcomment]76 :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] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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] /* Modifications for KS DFT. 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:/* Added DFT capapbilities to interface with cints using direct scf ^warning : dmat.cc'/*' within block comment [-Wcomment]: 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] /* 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] /* Modifications for KS DFT. 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] /* /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global^ dmat.cc^: 28:1: warning./common.h: :'/*' within block comment [-Wcomment] 83:/*1 :^ warningdmat.cc: :29'/*' within block comment [-Wcomment]: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 ^ ./common.h:84:1:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^warning : dmat.cc'/*' within block comment [-Wcomment]: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1:/* but avoids problems when accuracy is switched and we have to wipe out density ^warning : dmat.cc'/*' within block comment [-Wcomment]: 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ /* --Joe Kenny./common.h ^: 86dmat.cc::361::1: warningwarning: '/*' within block comment [-Wcomment]: '/*' 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] /* /* matrices. Also added error message and exit if direct rohf singlet is^ dmat.cc^: 40:1: warning./common.h: :'/*' within block comment [-Wcomment] 87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/17 19:40:45 evaleev ^ dmat.cc:41:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though..^ ^ dmat.cc:./common.h42::1:89 :warning1: :'/*' within block comment [-Wcomment] warning: /* '/*' within block comment [-Wcomment]^ dmat.cc:43:1: /*warning : '/*' within block comment [-Wcomment]^ ./common.h:90:1: 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] /* /* Revision 1.2 2000/03/28 15:45:31 evaleev^ ^dmat.cc :46:1:./common.h warning:: 91'/*' within block comment [-Wcomment]: 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: /* Increased the MAX_BASIS and MAXIOFF to 4096'/*' within block comment [-Wcomment] ^/* ^ dmat.cc:./common.h49::1:92 :warning: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: 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/* Revision 1.10 1999/11/11 21:15:13 localpsi: 51:1^: warning: '/*' within block comment [-Wcomment] ./common.h:/*97 ^: 1dmat.cc::52 :1warning: : warning: '/*' within block comment [-Wcomment]'/*' 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] /* 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/* orthogonalization. Now, if near-linear dependencies in the basis are found,: ^'/*' within block comment [-Wcomment] 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: ^ warning: dmat.cc:'/*' within block comment [-Wcomment]57: 1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: 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] ./common.h:102:1: 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] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: /* Added a version of CSCF that can work with CINTS.warning ^: '/*' within block comment [-Wcomment]dmat.cc :63:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ dmat.cc:64:1: 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] /* ^ 185 warnings generated. 155 warnings generated. cscf.cc:6:1: warning: '/*' within block comment [-Wcomment] /*************************************************************************/ ^ diis.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev ^ diis.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ diis.cc:14:1: warning: '/*' within block comment [-Wcomment] In file included from ecalc.cc:94: ./common.h:10:1: 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] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: 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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: 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] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.'/*' within block comment [-Wcomment] ^ diis.cc:19:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not/* -TDC ^^ ./common.hdiis.cc::1520::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ diis.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ diis.cc/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: 22^: 1: ./common.hwarning:: 17'/*' within block comment [-Wcomment]: 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]/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:55 localpsi ^ diis.cc:27:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad29 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect./* 1. Added the capability to do UHF. All of the features available with the ^^ diis.cc./common.h::3023::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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]/* 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 /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a^ ^ ./common.h:26diis.cc::133:: 1warning:: '/*' within block comment [-Wcomment]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]/* map) This entailed adding a pointer array right after the header in the SCF ^ diis.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: /* section of file30 that pointed to all of the data for the SCF caclulation.'/*' within block comment [-Wcomment] ^ diis.cc:35:1: 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]/* Functions were added to libfile30 to account for this and they are ^ diis.cc:36:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:/* incorporated in this code.31 :^1 : warningdiis.cc: :'/*' within block comment [-Wcomment]37 :1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* ^./common.h :32:diis.cc1::38 :warning1: :'/*' within block comment [-Wcomment] 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:/* 3. Updated and fixed all of the problems associated with my previous1: ^warning : '/*' within block comment [-Wcomment] diis.cc:39:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^diis.cc :40:1./common.h:: 35warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: 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] /* 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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet /*^ ^ diis.cc./common.h::4240::11:: warning : 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ diis.cc:43:1: 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] /* 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 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h: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] /* 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] /* Changed the default symmetric orthogonalization to the canonical ^ diis.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ diis.cc:48:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* Revision 1.11 2002/03/25 02:51:57 janssen diis.cc^: 49:1./common.h:: 52warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] 188 warnings generated. /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: 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] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: 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] /* 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 /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT^ ^ ./common.hdiis.cc::5852::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets../common.h :^ 59:1diis.cc:: 53warning:: 1'/*' within block comment [-Wcomment]: 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/* assigned to something else so I changed all references of it to scf_conv.: 55^: 1: ./common.h:warning60: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ diis.cc:56:1:/* Revision 1.8 2000/12/05 19:40:02 sbrown warning^: '/*' within block comment [-Wcomment] ./common.h:62:1:/* -Ed 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] 154 warnings generated. /* 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] cleanup.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.31 2005/11/10 16:37:50 evaleev ^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, cleanup.cc^: 10:1: warning: ./common.h'/*' within block comment [-Wcomment]: 85:1: 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: 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]/* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning/* quartets, etc. -TDC: '/*' within block comment [-Wcomment]^ cleanup.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:17:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ /* Revision 1.29 2004/05/03 04:32:40 crawdad./common.h :^88 :1cleanup.cc::18 :1warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.hcleanup.cc::9019::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: 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] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.28.4.1 2004/04/01 22:04:49 evaleev ^./common.h :96cleanup.cc::241::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: 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 ^/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) cleanup.cc:^29 :1: warning./common.h: '/*' within block comment [-Wcomment]: 98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100/* passes all test cases on my systems.: 1^ : cleanup.ccwarning:32: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:34:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.27 2003/08/09 17:39:56 crawdad /*^ ^cleanup.cc :35:1:./common.h :warning: '/*' within block comment [-Wcomment] 102:1: warning: '/*' within block comment [-Wcomment] /* I added the ability to determine frozen core orbitals for UHF references to ^ cleanup.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h/* cleanup.c. I also commented out ip_cwk_clear and ip_cwk_add calls in :^103 :cleanup.cc1::37: 1:warning : warning: '/*' within block comment [-Wcomment]'/*' 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:/* design and (2) interfering with default ip_tree behavior needed to simplify1 ^: warningcleanup.cc: :'/*' within block comment [-Wcomment]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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: /* CSCF can now find frzvpi from the eigenvalues.'/*' within block comment [-Wcomment] ^ 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] /* 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] /* 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/* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ^cleanup.cc :53:1: ./common.hwarning:: 109'/*' within block comment [-Wcomment]: 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] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ /* new users. Yeah, this will probably break some test case perl scripts ^ ./common.h:cleanup.cc110::551:1:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ /* temporarily :) ^./common.h :cleanup.cc111:56::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: ^ warning: cleanup.cc:'/*' within block comment [-Wcomment]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: /* other refrences have been added for UHF.warning : '/*' within block comment [-Wcomment]^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Write total SCF energy as reference energy as well.114 :^ 1:cleanup.cc :warning62:: 1:'/*' within block comment [-Wcomment] 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] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^/* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ cleanup.cc:./common.h65::1115:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] In file included from dmat.cc:72: ./common.h:10:1: 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: /* Revision 1.16 2004/05/03 04:32:40 crawdad'/*' within block comment [-Wcomment] ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.19 2002/11/24 22:52:17 crawdad/* map) This entailed adding a pointer array right after the header in the SCF ^ ^ cleanup.cc:69:1:./common.h :warning: 116'/*' within block comment [-Wcomment]: 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] /* 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: /* version has not been fully tested and some scf-optn test cases do not run'/*' within block comment [-Wcomment] ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.4 2002/11/23 21:54:45 crawdad/* section of file30 that pointed to all of the data for the SCF caclulation. ^ ^cleanup.cc :73:1:./common.h warning:: /* correctly beccause of changes in mid-March 2004 to optking.'/*' within block comment [-Wcomment]117 : 1^: ./common.hwarning:14: :'/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* -TDC /* Removal of mxcoef stuff for chkpt runs.^ ^ ./common.h:15cleanup.cc::174:: 1warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* -TDC16 :^1 : warningcleanup.cc: :'/*' within block comment [-Wcomment]75 :1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* Functions were added to libfile30 to account for this and they are ^^ ./common.h:17:./common.h1::/* Revision 1.18.2.3 2002/11/23 19:35:14 sherrill 118 :warning^: 1 '/*' within block comment [-Wcomment]: cleanup.cc :warning77: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in/* incorporated in this code. /* re-institute writing scf vector to file30 if !USE_LIBCHKPT ^ ^^ ./common.h :18:./common.h1:cleanup.cc119:::78 :1warning1::: warning'/*' within block comment [-Wcomment]warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /*cleanup.cc :^79 :1: warning./common.h: :'/*' within block comment [-Wcomment] 120:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.2 2002/10/01 22:16:28 sherrill ^ cleanup.cc:80:1: 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] /* Fix a few minor libchkpt/libfile30 things (one define condition was ^ cleanup.cc:81:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: ^121 :1./common.h::22 :warning1: : '/*' within block comment [-Wcomment]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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23/* clean up a stupid mistake for the orthog_only option ---CDS: 1^: warning: cleanup.cc'/*' within block comment [-Wcomment]: 83:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:84:1: 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ /* Revision 1.18.2.1 2002/07/29 23:08:30 evaleev ^./common.h :24:cleanup.cc1::85 :warning1: :'/*' within block comment [-Wcomment] 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] /* A major set of changes designed to convert all psi modules to use libchkpt./* ^^ ./common.hcleanup.cc::2786/* occupation. The keword REFERENCE and MULTP can now be used to indicate any::1 1::^ warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h:/*123 :^ 1:cleanup.cc :warning87: :1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18 2002/05/30 20:16:49 crawdad ^ cleanup.cc:88:1: 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]/* Accidentally left dmalloc calls in place. Fixed. ^ cleanup.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singletcleanup.cc :90^: 1: warning: '/*' within block comment [-Wcomment] ./common.h:/*124 ^: 1cleanup.cc:: 91:warning1/* to the library have also been properly removed. The current version: : '/*' within block comment [-Wcomment] warning^: '/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.17 2002/05/30 12:57:08 crawdad ^ /* passes all test cases on my systems. cleanup.cc^: 92:1./common.h:: 31warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Buf fix. psio_done() was called before chkpt_close(). /* ROHF calculation) This code was moved to occ_fun.c. The code can also^ ^cleanup.cc :93:1: warning: ./common.h'/*' within block comment [-Wcomment] :125:1:/* -TDC/* Revision 1.14 2002/12/22 17:01:14 evaleev warning^^: '/*' within block comment [-Wcomment]./common.hcleanup.cc ::3494::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* 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/* guess at any multplicity in a highspin case, provided enough electrons.: warning: ^'/*' within block comment [-Wcomment] ./common.h:126:/* Fix missing s=&scf_info[k] in UHF case for evals, fix missing bracket1 :^ warningcleanup.cc: :97'/*' within block comment [-Wcomment]:1 : /* Revision 1.13 2002/11/24 22:52:17 crawdadwarning : ^'/*' within block comment [-Wcomment] /*./common.h :^37: 1: warning/* in RHF case.: ./common.h '/*' within block comment [-Wcomment]:^ 127:cleanup.cc1::98 :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ cleanup.cc:99:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2002/04/28 04:34:10 crawdad /*^ ^ cleanup.cc:./common.h100::401:1::/* Revision 1.7 1999/11/02 18:10:12 evaleev warningwarning^: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h:128:1: 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] /* Direct SCF improved ^/* Finshed initial additions for mirroring old file30 with new PSIF_CHKPT. I ^ ./common.hcleanup.cc::101129:1::1 warning:: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs.warning : ^ '/*' within block comment [-Wcomment]./common.h :42:1: warning: '/*' within block comment [-Wcomment]/* ^ /* -TDC./common.h :^130 :./common.h1::43 :1warning: : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* believe that everything cscf wrote to file30 is also written to PSIF_CHKPT. ^/* ^ cleanup.cc:./common.h102::441::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^/* Revision 1.6 1999/10/22 19:47:17 evaleev /* Now ready to start converting other codes to libchkpt. ./common.h^^: 45:cleanup.cc1./common.h::103: :131warning1: :'/*' within block comment [-Wcomment]: 1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:104:1: warning: '/*' within block comment [-Wcomment] /* /* Minor fixes related to libchkpt conversion.^ ^ cleanup.cc:./common.h105::461::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.14 2002/04/27 22:28:48 crawdad ^ cleanup.cc:106:1/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: warning: ^'/*' within block comment [-Wcomment] ./common.h:132:1: warning/* Revision 1.12 2002/04/03 02:06:01 janssen: ^'/*' within block comment [-Wcomment] ./common.h:49:1: warning/*: '/*' within block comment [-Wcomment] ^ ./common.h:133:/* More changes to cleanup in preparation for libchkpt conversion.1 :^ warningcleanup.cc: :'/*' within block comment [-Wcomment]107 :1: warning: '/*' within block comment [-Wcomment] /* -TDC ^/* Finish changes to use new include paths for libraries. ^ cleanup.cc:./common.h108::501::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* ^^ ./common.hcleanup.cc::51109::11::/* Revision 1.5 1999/08/17 19:04:13 evaleev warning^: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^/* Revision 1.13 2002/04/27 18:33:20 crawdad ^./common.h :52:cleanup.cc1::110 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Changed the default symmetric orthogonalization to the canonical54: 1: ^warning : '/*' within block comment [-Wcomment]./common.h :135:/* 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 /* Working on changes for new libchkpt code. Current version does no reading^ ./common.h:59 :1: warning^: '/*' within block comment [-Wcomment] cleanup.cc:111:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv./* from chkpt yet. ^^ cleanup.cc./common.h::11260::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* -TDC./common.h ^: 61:1cleanup.cc:: 113warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:114/* Revision 1.8 2000/12/05 19:40:02 sbrown: 1^: warning./common.h: :62'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT./* Revision 1.12 2002/03/25 03:16:51 sherrill ^^ cleanup.cc./common.h::11563::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment]/* Changed name of mxcoef keyword to Mxcoef ^ cleanup.cc:116:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev ^cleanup.cc :117./common.h::165:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 03:05:45 crawdad ^ cleanup.cc:118:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT./* More additions for new chkpoint file. ^^ cleanup.cc./common.h::11966::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* -TDC./common.h :^67 :1:cleanup.cc :warning120: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:121/* Revision 1.6 2000/08/23 17:15:16 sbrown: 1^: 1 ./common.hwarning:: 68:'/*' within block comment [-Wcomment]: 1:warning warning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Revision 1.10 2002/03/25 02:17:36 janssen ^ cleanup.cc:122:1: 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] /* 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] /* end the calculation as well as do the consistency check on the integrated/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ^./common.h: 70:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/03/25 01:07:59 crawdad ^ ./common.hcleanup.cc::/* density.136125 ::^11 :: ./common.h warning:warning: 71'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Some changes to cleanup et al. to write SCF-generated data to both old /* Revision 1.5 2000/07/10 18:03:30 sbrown^ ^ cleanup.cc:./common.h126::731::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* file30 and new chkpt. ^ cleanup.cc:127:1: warning: '/*' within block comment [-Wcomment] /* -TDC/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ^cleanup.cc :128:1: warning/* Enabling cscf to send over just the occupied SCF eigenvector for DFT./common.h : :^'/*' within block comment [-Wcomment]137 :./common.h:1/*74: :^1warning :: cleanup.cc :'/*' within block comment [-Wcomment]warning129 : :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ /* Revision 1.8 2002/03/25 00:02:00 sherrill./common.h :^75 :1:cleanup.cc :warning130: :'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:76:1: 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no /* Revision 1.4 2000/06/22 22:14:58 evaleev^ ^ ./common.h:77./common.h:1::138 warning:: 1'/*' within block comment [-Wcomment] :/* Revision 1.7 2002/01/04 18:03:24 crawdad warning^: '/*' within block comment [-Wcomment] 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] /* Modifications for KS DFT. 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:/* longer a square matrix. Had to rework some routines in libfile30, and add some.1 :/* guess. This is to allow correlated calculations that might have stopped^ warning : ^'/*' within block comment [-Wcomment]./common.h :cleanup.cc139::1351::1 :warning warning: : '/*' within block comment [-Wcomment]'/*' 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/* due to slow convergence to restart.: 81^: 1: cleanup.ccwarning:: 136'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:82:1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] cleanup.cc:137:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:138:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning151 warnings generated. /* 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: /* 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] '/*' 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ^./common.h :91:1./common.h: :warning: 141'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h/*: 92:^1: warning: '/*' within block comment [-Wcomment] ./common.h:142/*: ^1 : ./common.h:warning96: :'/*' 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] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): ^1 : ./common.h:98warning:1: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files./* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ^ ./common.h:101:1: warning./common.h: :'/*' within block comment [-Wcomment] 144:1/*: ^ warning./common.h: :102'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.9 1999/11/04 19:24:28 localpsi./common.h :^ 145./common.h::1103::1: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix /* Revision 1.3 1999/08/11 18:39:03 evaleev^ ^ ./common.h:104:1./common.h:: warning146: '/*' within block comment [-Wcomment]: 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] /* Added some checks on the lowest eigenvalue of the overlap matrix./* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ^./common.h :106:1:./common.h :warning147: '/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again./* ^ ^ ./common.h:107:1./common.h:: warning148: '/*' within block comment [-Wcomment]: 1:/* warning^ : ./common.h'/*' within block comment [-Wcomment]: 108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi/* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ^ ./common.h:109:1:./common.h warning:: 149'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict./* 1. Added the capability to do UHF. All of the features available with the ^ ^./common.h :112:1:./common.h :warning150: :'/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] /* -Daniel/* other refrences have been added for UHF. ^ ^./common.h :113:1:./common.h :warning: 151'/*' 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] In file included from cscf.cc:171: ./common.h:10:1: /* 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] warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ^./common.h :123:1:./common.h :warning: 11'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ^./common.h :125:1: ./common.hwarning:: '/*' within block comment [-Wcomment]12 :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/* version has not been fully tested and some scf-optn test cases do not run ^^ ./common.h:128:1./common.h:: warning13: '/*' within block comment [-Wcomment]: 1: /* Direct SCF improved warning^ : '/*' within block comment [-Wcomment]./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/* correctly beccause of changes in mid-March 2004 to optking. ^ ^ ./common.h:131:1: ./common.hwarning:: '/*' within block comment [-Wcomment]14 :1: warning: '/*' within block comment [-Wcomment] /* -TDC/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ^ ./common.h:132:1: ./common.hwarning:: '/*' within block comment [-Wcomment]15 :1/*: ^ warning./common.h: :133'/*' within block comment [-Wcomment]: 1:/* warning: ^'/*' within block comment [-Wcomment] ./common.h:16:1/* Revision 1.5 1999/08/17 19:04:13 evaleev: ^ warning./common.h:: 134:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ^ ./common.h:135:1:./common.h :warning17: '/*' within block comment [-Wcomment]: 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/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ^./common.h :137:1:./common.h :warning18: :'/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some./* AO basis, to avoid difficulties of transforming between MO and AO bases ^^ ./common.h:./common.h139::119: :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT/* when linear dependencies are present. ^ ^./common.h :140:1: ./common.hwarning:: 20'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h./common.h::141:211:: 1warning: :'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ^ ./common.h:143:1: warning: ./common.h'/*' within block comment [-Wcomment]: 22:1: 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. ^ '/*' within block comment [-Wcomment]./common.h:150: 1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: 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 */ ^ '/*' 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 diis.cc:/* Revision 1.14 2002/12/22 17:01:14 evaleev61 : ^ ./common.h:10./common.h::134:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: 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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ /* Revision 1.13 2002/11/24 22:52:17 crawdad./common.h :^12 :1: warning./common.h: :37'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning/* version has not been fully tested and some scf-optn test cases do not run: '/*' within block comment [-Wcomment] ^ ./common.h:13/* -TDC: 1^ : warning./common.h: :39'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad^ ^ ./common.h:./common.h14::411::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: 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:/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev1 :^ warning: '/*' within block comment [-Wcomment]./common.h :17:1: 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: 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] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h/* Revision 1.10 2001/06/29 20:39:27 evaleev: 24^: 1: ./common.hwarning:: 55'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26/* Modified cscf to use libpsio to store supermatrix files.: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 56:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:27:/*1 :^ warning: '/*' within block comment [-Wcomment]./common.h :57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:/* Revision 1.9 2001/01/04 14:13:34 sbrown28 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]58 :1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:/* Fixed the problem with iconv: The new versions of linux had iconv already1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:59:1: 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] /* 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] /* 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] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ /* ^ ./common.h:62./common.h::133:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: /* Revision 1.14 2002/12/22 17:01:14 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:/*34 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]64: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: 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] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ /* Revision 1.13 2002/11/24 22:52:17 crawdad ./common.h^: 66:1./common.h:: 37warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ /* Revision 1.6 2000/08/23 17:15:16 sbrown./common.h: 38^: 1:./common.h :warning68: :'/*' within block comment [-Wcomment]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 ^ 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 ^ :41./common.h::113:: 1:warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs./* correctly beccause of changes in mid-March 2004 to optking. ^^ ./common.h:14:1./common.h:: 42warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^/* -TDC ^ ./common.h:15:./common.h1::43 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ /* ./common.h^: 16:1./common.h:: 44warning:: 1'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^^ ./common.h./common.h::4517::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in '/*' within block comment [-Wcomment] ^ ./common.h:18:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: /* Revision 1.12 2002/04/03 02:06:01 janssen '/*' within block comment [-Wcomment]^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ /* ^./common.h :50:./common.h1::21 :warning: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: /* Revision 1.11 2002/03/25 02:51:57 janssen '/*' within block comment [-Wcomment]^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^^ ./common.h./common.h::5323::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ /* Revision 1.10 2001/06/29 20:39:27 evaleev./common.h :^24 :1: ./common.hwarning:: 55:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment]/* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment]/* -TDC and EFV ^ ./common.h/*: 26^: 1: ./common.hwarning:: 57:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: /* Revision 1.15 2003/08/17 22:57:37 crawdad '/*' within block comment [-Wcomment]^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment]/* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning217: '/*' within block comment [-Wcomment] warnings generated. /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning/* to the library have also been properly removed. The current version: '/*' within block comment [-Wcomment] ^ ./common.h/*: 30^: 1: ./common.hwarning:: 61'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning/* Added portions to separate out the correlation and exchange energy at the: '/*' within block comment [-Wcomment] ^ ./common.h:69:1: warning: /* Added Unrestricted Kohn-Sham DFT.'/*' within block comment [-Wcomment] ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:/* end the calculation as well as do the consistency check on the integrated 1^: warning: ./common.h'/*' within block comment [-Wcomment]:70 :1: warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* -TDC/* ^^ ./common.h:72:1: warning./common.h: '/*' within block comment [-Wcomment]: 32/* Revision 1.7 2000/10/13 19:51:19 evaleev: 1^: warning: '/*' within block comment [-Wcomment]./common.h :65:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:33:1:/* Revision 1.5 2000/07/10 18:03:30 sbrown warning^: '/*' within block comment [-Wcomment] ./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] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.:1 : warning^: '/*' within block comment [-Wcomment] ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67/* Revision 1.4 2000/06/22 22:14:58 evaleev: 1^ : ./common.hwarning:77: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.6 2000/08/23 17:15:16 sbrown./common.h :^36 :1:./common.h :warning68: :'/*' within block comment [-Wcomment]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 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: 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: /* Added portions to separate out the correlation and exchange energy at the'/*' within block comment [-Wcomment] ^/* ^ ./common.h./common.h::82:691:: 1warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global^ ^ ./common.h./common.h:83::139:: 1warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* end the calculation as well as do the consistency check on the integrated40 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]70 :1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1:/* density. warning^: '/*' within block comment [-Wcomment] ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad72 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]41 :1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ /* Removal of mxcoef stuff for chkpt runs../common.h :^73 :1/* but avoids problems when accuracy is switched and we have to wipe out density./common.h:: 42 ^warning:: '/*' within block comment [-Wcomment]1 :./common.h :86warning:1: : '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] 195/* Enabling cscf to send over just the occupied SCF eigenvector for DFTIn file included from cleanup.cc^:210 : ./common.h./common.h::7410::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad/* calculations. Only done for the RHF case. ^^ ./common.h./common.h::7511/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad::1 1::^ warningwarning./common.h: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]45 :1/* warning: s^warning generated. : '/*' within block comment [-Wcomment] ./common.h/* Major mods based on merge with stable psi-3-2-1 release. Note that this: 76^: 1:./common.h :warning12/* Minor fixes related to libchkpt conversion.: : 1^'/*' within block comment [-Wcomment]: warning: ./common.h'/*' within block comment [-Wcomment]: 46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ /* -TDC/* version has not been fully tested and some scf-optn test cases do not run ^./common.h^: 77:./common.h./common.h1:: :47warning:131: ::'/*' within block comment [-Wcomment]1 :warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: /* correctly beccause of changes in mid-March 2004 to optking. warning^: '/*' within block comment [-Wcomment] ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.12 2002/04/03 02:06:01 janssen^ ^./common.h :16:1: ./common.h:warning/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).49: : 1'/*' within block comment [-Wcomment]^ : warning: ./common.h'/*' within block comment [-Wcomment]: 78:1: 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] ./common.h:79:1:/* Finish changes to use new include paths for libraries. ^warning : '/*' within block comment [-Wcomment] ./common.h:50:1/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in :^ warning./common.h: :18'/*' within block comment [-Wcomment]: 1/* Revision 1.3 2000/06/02 13:32:14 kenny: warning/*^ : ^ '/*' within block comment [-Wcomment] ./common.h./common.h::5180::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h/* AO basis, to avoid difficulties of transforming between MO and AO bases :^ 81:./common.h1::19 :warning1: :/* Revision 1.11 2002/03/25 02:51:57 janssen'/*' within block comment [-Wcomment] ^ warning : '/*' within block comment [-Wcomment] ./common.h/* :^52 :1:./common.h :/* when linear dependencies are present.warning : 82'/*' within block comment [-Wcomment]^: 1: ./common.hwarning:: 20:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* libciomr.h -> libciomr/libciomr.h: 21:^1 : warning: '/*' within block comment [-Wcomment] ./common.h:53:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:/*1 /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global^: ^warning./common.h: : '/*' within block comment [-Wcomment]54 :./common.h1::83 warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55/* The backtransformation of the DIIS error vectors to the AO basis was not: 1/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of^: warning^: ./common.h'/*' within block comment [-Wcomment]: ./common.h24::184: :warning: 1'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment] /* mathematically right./* Modified cscf to use libpsio to store supermatrix files. ^ ^ ./common.h:25:1./common.h:: 56warning: :'/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26/*: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1^ : ^warning ./common.h: :'/*' within block comment [-Wcomment]./common.h57 ::/*851 ::^1 : warningwarning: : ./common.h'/*' within block comment [-Wcomment] :27:1: warning: /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:'/*' within block comment [-Wcomment]1 : warning/* Revision 1.15 2003/08/17 22:57:37 crawdad : ^'/*' within block comment [-Wcomment] ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already/* Removing libfile30 from the repository. I believe that all code reference ^ ^./common.h :./common.h:29:59:11:: warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: /* assigned to something else so I changed all references of it to scf_conv.warning : '/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]./common.h :60:/* passes all test cases on my systems.1 :^ ./common.hwarning:: 31'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* ^ /* -TDC./common.h :^61 :./common.h:132::1 :warning/* but avoids problems when accuracy is switched and we have to wipe out density : ^warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] ./common.h:/*86 :^1 : ./common.hwarning:: 33:'/*' within block comment [-Wcomment]1 : /* Revision 1.8 2000/12/05 19:40:02 sbrownwarning : '/*' within block comment [-Wcomment]^ ./common.h:62:1:/* Revision 1.14 2002/12/22 17:01:14 evaleev warning^: '/*' within block comment [-Wcomment]./common.h: 34:1: /* matrices. Also added error message and exit if direct rohf singlet iswarning : '/*' within block comment [-Wcomment]^ ./common.h:87:1: /* Added Unrestricted Kohn-Sham DFT. warning^: '/*' within block comment [-Wcomment] ./common.h:63:1:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^warning : '/*' within block comment [-Wcomment]./common.h :35:/*/* attempted since it doesn't work.1 :^^ warning./common.h: ./common.h:'/*' within block comment [-Wcomment]:64 :881:/*1: :warning^ : warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]./common.h :36:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny/* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ^ ./common.h:37:./common.h:1/* Revision 1.7 2000/10/13 19:51:19 evaleev89:: 1 ^: warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]./common.h :65:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:90:1:/* Merging the gbye-file30 branch into the main trunk. warning^ : '/*' within block comment [-Wcomment]./common.h :38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1:/* Revision 1.2 2000/03/28 15:45:31 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:91:1:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. warning^: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad./common.h :^66: 1./common.h::41 :warning1:: '/*' within block comment [-Wcomment]/* Increased the MAX_BASIS and MAXIOFF to 4096warning : ^'/*' within block comment [-Wcomment]/* ^ ./common.h:92./common.h::167:: 1warning/* Removal of mxcoef stuff for chkpt runs.:: '/*' within block comment [-Wcomment]^warning : '/*' within block comment [-Wcomment]./common.h /*: 42^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 96:/* -TDC 1^: /* Revision 1.6 2000/08/23 17:15:16 sbrownwarning./common.h: :^'/*' within block comment [-Wcomment]43 :1: warning./common.h: :'/*' within block comment [-Wcomment]68 :/* 1^ : ./common.hwarning:: 44'/*' within block comment [-Wcomment]: /* Revision 1.10 1999/11/11 21:15:13 localpsi1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:97:1: 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] /* Added portions to separate out the correlation and exchange energy at the/* Minor fixes related to libchkpt conversion. ^ ^./common.h :46:1:./common.h /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99):warning69 : :'/*' within block comment [-Wcomment]^1 : ./common.h/* -TDCwarning : :'/*' within block comment [-Wcomment]98^: 1./common.h:: 47warning:: 1:'/*' within block comment [-Wcomment] warning: /*'/*' within block comment [-Wcomment] ^ /* ^ ./common.h:./common.h99::48:11:: warningwarning: /* end the calculation as well as do the consistency check on the integrated: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ^ ./common.h:70:1:/* Revision 1.12 2002/04/03 02:06:01 janssen ^warning : ./common.h:49:1/* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. /* attempted since it doesn't work.^ ^ ./common.h:./common.h50::881::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^/* --Joe Kenny ^./common.h :51./common.h::189:: 1warning:/* OH and in case your wondering who localpsi is, it is the superuser on my pc: warning'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment] /*./common.h :^100 :1./common.h:: /* Revision 1.11 2002/03/25 02:51:57 janssenwarning90 : :^1'/*' within block comment [-Wcomment] : ./common.hwarning:: '/*' within block comment [-Wcomment]52 :/* that contains my psi files.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: /* Revision 1.2 2000/03/28 15:45:31 evaleev101 :^1 : warning./common.h: :/* libciomr.h -> libciomr/libciomr.h'/*' within block comment [-Wcomment]91 : 1^/*: ^warning./common.h :: 53'/*' within block comment [-Wcomment] ./common.h::1102:: 1warning:: '/*' within block comment [-Wcomment]warning : /* Increased the MAX_BASIS and MAXIOFF to 4096'/*' within block comment [-Wcomment]/* ^^ ./common.h./common.h::9254::11:: /* Revision 1.9 1999/11/04 19:24:28 localpsi warning warning^: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h/*: 103^: 1: ./common.hwarning/* Revision 1.10 2001/06/29 20:39:27 evaleev:: 96'/*' within block comment [-Wcomment]^: 1:./common.h :warning55: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix/* Revision 1.10 1999/11/11 21:15:13 localpsi ^^ /* Modified cscf to use libpsio to store supermatrix files. ./common.h./common.h^:: 97104::11./common.h::: 56warningwarning: :'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) /* in G94 and also fixed restarting so that if you have different wavefuntions,^ ^ /* Revision 1.9 2001/01/04 14:13:34 sbrown ./common.h^:./common.h 98:./common.h:105:1:58::1 1:warning: : warningwarning'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the/* Fixed the problem with iconv: The new versions of linux had iconv already ^^ ./common.h./common.h::10659/* OH and in case your wondering who localpsi is, it is the superuser on my pc:: 11^:: warning ./common.h: warning:'/*' within block comment [-Wcomment]: 100 '/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files./* wavefunctions are different, it will guess again. ^^ ./common.h./common.h:101:/* assigned to something else so I changed all references of it to scf_conv.:107 :1^1 :: ./common.hwarningwarning:: 60: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] 1:/*/* warning ^: ^'/*' within block comment [-Wcomment] ./common.h/*./common.h: :108^:1021 ::./common.h1 ::warning61 :warning: 1'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi/* Revision 1.9 1999/11/04 19:24:28 localpsi/* Revision 1.8 2000/12/05 19:40:02 sbrown ^^ ^ ./common.h./common.h:./common.h:109:103::6211::1: :warning : warningwarning'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT./* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^^ ./common.h./common.h::/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix63110:: 1^1:: ./common.hwarningwarning:: : 104'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :1/*/*: ^warning : ^'/*' within block comment [-Wcomment] ./common.h :./common.h111::641::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the/* Revision 1.7 2000/10/13 19:51:19 evaleev ^^ ./common.h./common.h::65112::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: 113^: 1:./common.h :warning66: :'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] ./common.h:/*114 :^1 :./common.h'/*' within block comment [-Wcomment] :warning67: :'/*' within block comment [-Wcomment]1 :/* in G94 and also fixed restarting so that if you have different wavefuntions, warning: ^'/*' within block comment [-Wcomment] ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: /* Revision 1.6 2000/08/23 17:15:16 sbrownwarning : ^/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a'/*' within block comment [-Wcomment] ^./common.h :/*68./common.h :^:1 115::/* everything works. Also if you specify no DOCC and SOCC and restart, if the./common.h1 ::warning^72 : :./common.h1warning'/*' within block comment [-Wcomment]: :: '/*' within block comment [-Wcomment]warning : 106'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ /* Added portions to separate out the correlation and exchange energy at the./common.h /* wavefunctions are different, it will guess again.^: 73/* map) This entailed adding a pointer array right after the header in the SCF^:./common.h : 1^./common.h69: : 107::./common.h1warning1::: 116: '/*' within block comment [-Wcomment]:warning1warning : : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning/*: '/*' within block comment [-Wcomment]^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1/* Revision 1.8 1999/11/02 23:55:55 localpsi: /* end the calculation as well as do the consistency check on the integrated^ ^./common.hwarning : /* section of file30 that pointed to all of the data for the SCF caclulation.:'/*' within block comment [-Wcomment]./common.h :^109 70 ::11./common.h:: :warning117: warning:'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]: warning: /* calculations. Only done for the RHF case.'/*' within block comment [-Wcomment] ^ /* density. ./common.h^: 75:1./common.h:: 71warning:: 1'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h/*:/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. 76 :^^ 1/* Functions were added to libfile30 to account for this and they are./common.h : :./common.h ^72:warning :110: :./common.h1:'/*' within block comment [-Wcomment]1 :118: : 1warningwarning: :: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ /* Revision 1.4 2000/06/22 22:14:58 evaleev./common.h :^111: 1: ./common.hwarning:: 77'/*' within block comment [-Wcomment]: 1/* incorporated in this code.: ^/* Revision 1.5 2000/07/10 18:03:30 sbrown warning^: ./common.h '/*' within block comment [-Wcomment]: ./common.h119::731::1 :warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: 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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:/* other refrences have been added for UHF.74 :^1 :/* 3. Updated and fixed all of the problems associated with my previous ./common.hwarning :^: 113'/*' within block comment [-Wcomment]: 1./common.h:: 121/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).:warning : 1^'/*' within block comment [-Wcomment]: warning: /*'/*' within block comment [-Wcomment] ./common.h ^:/* calculations. Only done for the RHF case. 78^:./common.h 1::114./common.h ::warning1: 75:'/*' within block comment [-Wcomment]: 1warning:: /*warning'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ./common.h^:/* 79 :./common.h^1 ::./common.h 122::warning176:: : 1'/*' within block comment [-Wcomment]:warning : '/*' within block comment [-Wcomment]warning/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a : '/*' within block comment [-Wcomment]^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.4 2000/06/22 22:14:58 evaleev ^^ ./common.h./common.h::8177::/* occupation. The keword REFERENCE and MULTP can now be used to indicate any11 :^: warningwarning/* map) This entailed adding a pointer array right after the header in the SCF: ./common.h: '/*' within block comment [-Wcomment]: 123'/*' within block comment [-Wcomment]^: 1./common.h:/* : warning116^: : '/*' within block comment [-Wcomment]1 ./common.h:: 82warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global./common.h :^117 :/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).1./common.h: :^83 :warning1./common.h: :'/*' within block comment [-Wcomment] :warning78: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also/* ^^ ./common.h./common.h::12579::11: :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: '/*' within block comment [-Wcomment]^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: /* incorporated in this code.warning : ^'/*' within block comment [-Wcomment] ./common.h/* guess at any multplicity in a highspin case, provided enough electrons.:/* 119^^: 1./common.h:./common.h: :81warning126::: 11/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,'/*' within block comment [-Wcomment]:: ^warningwarning/* : : ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ : /*85 ./common.h/*::^120 1 :^1:./common.h :: warningwarning./common.h127: : '/*' within block comment [-Wcomment]::'/*' within block comment [-Wcomment] 821: :1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:/* but avoids problems when accuracy is switched and we have to wipe out density/* 3. Updated and fixed all of the problems associated with my previous128 :^^1 :./common.h :./common.h/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global:86warning 121:: 1^:'/*' within block comment [-Wcomment]: 1 :warning : ./common.hwarning'/*' within block comment [-Wcomment]: : 83'/*' within block comment [-Wcomment]: 1:/* Direct SCF improved warning^: '/*' within block comment [-Wcomment] ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:/* guessing code. The code no longer uses OPENTYPE to specify the type of87 :^1 : /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of./common.hwarning: 122/* Revision 1.6 1999/10/22 19:47:17 evaleev:: 1'/*' within block comment [-Wcomment]: ^ ^./common.hwarning :: 84'/*' within block comment [-Wcomment]./common.h: 1::131 :warning1: /* attempted since it doesn't work.'/*' within block comment [-Wcomment]: ^warning : '/*' within block comment [-Wcomment] ./common.h:88:1/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)./* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ^:^ ./common.h :warning132: :./common.h./common.h1::12385'/*' within block comment [-Wcomment]: :: 11:warning:: warning/* --Joe Kenny: '/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment] : ^ '/*' within block comment [-Wcomment] /* ./common.h^: 89:./common.h1::133 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1:/* but avoids problems when accuracy is switched and we have to wipe out density/* Revision 1.5 1999/08/17 19:04:13 evaleev warning ^^: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ./common.h./common.h :^:86134 ::11./common.h:::91 :warningwarning1: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 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] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: /* Changed the default symmetric orthogonalization to the canonical'/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is^ /*^ ^./common.h ./common.h::/* guess at any multplicity in a highspin case, provided enough electrons../common.h13587 ::96::1^: 11 ./common.h::warning:: '/*' within block comment [-Wcomment] 126warningwarning :: : 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* attempted since it doesn't work.127 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]88 :/* Revision 1.10 1999/11/11 21:15:13 localpsi1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 97:1: warning: /* orthogonalization. Now, if near-linear dependencies in the basis are found,'/*' within block comment [-Wcomment] ^/* --Joe Kenny /* Revision 1.7 1999/11/02 18:10:12 evaleev./common.h^: 136^:./common.h 1:./common.h:: 89128warning:: :1'/*' within block comment [-Wcomment]1: : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ /* ./common.h^: 98:./common.h1:/* Direct SCF improved:90 ^:warning 1: :'/*' within block comment [-Wcomment]./common.h warning:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: /*129 '/*' within block comment [-Wcomment] :^ ^1 : ./common.h./common.hwarning::: 99137'/*' within block comment [-Wcomment]: 1::/*1 /* Revision 1.2 2000/03/28 15:45:31 evaleev:warning^ ^ ./common.h: '/*' within block comment [-Wcomment]warning: ./common.h: 130'/*' within block comment [-Wcomment]:: 911::1 :warning : 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 ^ /* Revision 1.6 1999/10/22 19:47:17 evaleev./common.h/* Increased the MAX_BASIS and MAXIOFF to 4096 :^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no 100 ^./common.h:^ :1 131./common.h./common.h:::: 192138warning::: :1 '/*' within block comment [-Wcomment]1::warning : '/*' within block comment [-Wcomment]warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* that contains my psi files.96 :^1 : ./common.hwarning:: 101'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)../common.h :^102 :1./common.h:: 132warning/* longer a square matrix. Had to rework some routines in libfile30, and add some.:: 1/* Revision 1.10 1999/11/11 21:15:13 localpsi: '/*' within block comment [-Wcomment] ^warning ^ : ./common.h'/*' within block comment [-Wcomment]./common.h:: 97139:/*1: :1 ^: warningwarning./common.h/* Revision 1.9 1999/11/04 19:24:28 localpsi: : : '/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]133 :1./common.h:: 103warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^./common.h :134/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT:./common.h1 ::^98 :warning1/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix./common.h: :'/*' within block comment [-Wcomment] : ^140warning:: 1'/*' within block comment [-Wcomment]:./common.h :warning/*104 : :^'/*' within block comment [-Wcomment]1 :./common.h :warning99: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: 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:/* in G94 and also fixed restarting so that if you have different wavefuntions, warning/* OH and in case your wondering who localpsi is, it is the superuser on my pc: ^ '/*' within block comment [-Wcomment]^./common.h /* orthogonalization. Now, if near-linear dependencies in the basis are found,./common.h: :^/*105 100 ::./common.h1^:1136: :warning :warning./common.h: 1'/*' within block comment [-Wcomment]: ::'/*' within block comment [-Wcomment]142 : 1warning:: '/*' within block comment [-Wcomment]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 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1:/* everything works. Also if you specify no DOCC and SOCC and restart, if the warning^: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be./common.h :^106 :1:./common.h :/* Revision 1.9 1999/11/04 19:24:28 localpsiwarning 137: :^'/*' within block comment [-Wcomment] 1 :./common.h :warning103: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.107 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]144 :1/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: /* warning^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix^ : ^ '/*' within block comment [-Wcomment] ./common.h./common.h ::108138./common.h:/*1:: :1104^ :: warning 1./common.h: warning::'/*' within block comment [-Wcomment]: 145warning'/*' within block comment [-Wcomment]: : 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h/* in G94 and also fixed restarting so that if you have different wavefuntions,: 139^: 1: ./common.hwarning:: 105'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* /* Added some checks on the lowest eigenvalue of the overlap matrix.^ ^ ./common.h./common.h::111147::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ./common.h^: /* everything works. Also if you specify no DOCC and SOCC and restart, if the148 :./common.h1:^:140 : 1./common.h:warning:: '/*' within block comment [-Wcomment]106 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: /* other refrences have been added for UHF.'/*' within block comment [-Wcomment] ^/* and a whole bunch of other codes has to be fixed to work with such basis sets. /*^./common.h : ./common.h113:^:141 :11./common.h::: 108warningwarning:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.: : 1 '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:^ warning./common.h/*/*: : '/*' within block comment [-Wcomment]^ 150^ : ./common.h1:./common.h:142 ::warning1141::1 : :warning : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning/* Revision 1.8 1999/11/02 23:55:55 localpsi ^: '/*' within block comment [-Wcomment] ./common.h:109:/* -Daniel1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 151:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1:/* map) This entailed adding a pointer array right after the header in the SCF warning^: '/*' within block comment [-Wcomment] ./common.h:116/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]/* 1. Added the capability to do UHF. All of the features available with the: 145^: 1: ./common.hwarning: :'/*' within block comment [-Wcomment]112 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ /* other refrences have been added for UHF../common.h/* section of file30 that pointed to all of the data for the SCF caclulation. : ^146 :^1 ./common.h::./common.h 113warning::117: 1:'/*' within block comment [-Wcomment]:1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^/* ^ ./common.h:./common.h118::1481::1/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: warning^ : warning '/*' within block comment [-Wcomment]: ./common.h'/*' within block comment [-Wcomment]: 115:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad/* ^^ ./common.h./common.h::149120::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:121./common.h::1150:/* section of file30 that pointed to all of the data for the SCF caclulation.: 1warning^:: '/*' within block comment [-Wcomment] ./common.hwarning :: 117'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:/* Functions were added to libfile30 to account for this and they are1 :^ warning: '/*' within block comment [-Wcomment]./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]/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: 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] /* 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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:/* Revision 1.7 1999/11/02 18:10:12 evaleev124 :^1 : ./common.hwarning:: 128'/*' within block comment [-Wcomment]: 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: 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: /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).warning : ^'/*' within block comment [-Wcomment] ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h/* Direct SCF improved: 134^: 1: ./common.hwarning:: 129'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ /* Revision 1.6 1999/10/22 19:47:17 evaleev./common.h :^135 :1:./common.h :warning: 131'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found, ./common.h^: 132:./common.h1::136 :warning1: :'/*' within block comment [-Wcomment] 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: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning : ^'/*' within block comment [-Wcomment] ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: /* Changed the default symmetric orthogonalization to the canonicalwarning: '/*' within block comment [-Wcomment] ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: /* orthogonalization. Now, if near-linear dependencies in the basis are found,warning : '/*' within block comment [-Wcomment]^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 137:1: 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/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 138:1:/* 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: 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/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: 1^: warning: '/*' within block comment [-Wcomment]./common.h :140:1/*: ^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] /* 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] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.4 1999/08/11 19:24:53 evaleev^ ^ ./common.h:148./common.h::1143:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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/* Revision 1.3 1999/08/11 18:39:03 evaleev: '/*' within block comment [-Wcomment]^ ./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. 140 warnings generated. 139 warnings generated. 318 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c formg2.cc -o formg2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c formgc.cc -o formgc.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c formgo.cc -o formgo.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c form_vec.cc -o form_vec.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -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/<>/include -I/<>/src/lib -I../../../src/lib -c init_scf.cc -o init_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 -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c packit_c.cc -o packit_c.o cscf.cc:6:1: warning: '/*' within block comment [-Wcomment] /*************************************************************************/ ^ 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]errchk.cc :9:1: warning: '/*' within block comment [-Wcomment] diis.cc:12:1: /* Direct SCF improvedwarning : ^'/*' within block comment [-Wcomment] dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ /* Revision 1.3 1999/10/22 19:47:18 evaleeverrchk.cc :^10/* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev: 1 :^ warningdmat.cc: :'/*' within block comment [-Wcomment]50 :diis.cc1::13 :1warning:: '/*' within block comment [-Wcomment]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] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ dmat.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than indmat.cc :^52:/* Revision 1.2 1999/08/17 19:04:14 evaleev 1 :^diis.cc : warning14: errchk.cc:'/*' within block comment [-Wcomment]1::13 :warning1: :'/*' within block comment [-Wcomment] 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 ^ /* AO basis, to avoid difficulties of transforming between MO and AO bases errchk.cc^: 14:1diis.cc:: 15warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat.cc:54:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ diis.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:17:1: warning: /* orthogonalization. Now, if near-linear dependencies in the basis are found,'/*' within block comment [-Wcomment] ^ errchk.cc:15:1: 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] /* Revision 1.1.1.1.12.1 2004/04/06 21:29:05 crawdad ^ diis.cc:18:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ dmat.cc:56:1: 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ errchk.cc:17:1: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning : ^'/*' within block comment [-Wcomment] dmat.cc:57:1: 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. /* longer a square matrix. Had to rework some routines in libfile30, and add some.^ ^/* longer a square matrix. Had to rework some routines in libfile30, and add some. diis.cc :errchk.cc21:^:18 :11:: warningwarning: dmat.cc: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] 58 :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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT errchk.cc^: 19:1:dmat.cc :warning59: /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev: '/*' within block comment [-Wcomment]1 ^: warningdiis.cc: :'/*' within block comment [-Wcomment]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]/* 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 1.3 1999/11/02 23:55:55 localpsi ^ diis.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ errchk.cc:22:1/* and a whole bunch of other codes has to be fixed to work with such basis sets.: warning: '/*' within block comment [-Wcomment] ^ dmat.cc:60:1: warning: '/*' within block comment [-Wcomment] /*/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^^ dmat.ccdiis.cc::6128::11:: warningwarning/* Added a version of CSCF that can work with CINTS.: : ^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] errchk.cc :/*23 :^1 : warningdiis.cc: :'/*' within block comment [-Wcomment]29 :1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ dmat.cc:62:1: 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] /* 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: /* other refrences have been added for UHF. '/*' within block comment [-Wcomment] ^ /* 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_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 ^ 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] /* ^ 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] formgc.cc:9:1: 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] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formgc.cc:10:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ecalc.cc/* Started PSI 3 repository: 63^: 1: warning: formgc.cc'/*' within block comment [-Wcomment]: 11:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ecalc.cc:64:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.3 1999/10/22 19:47:18 evaleev ecalc.cc^: 65:1:formgc.cc :warning13:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ formgc.cc:14:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a1: ^warning: '/*' within block comment [-Wcomment] ecalc.cc:66/*: 1^: warning: formgc.cc'/*' within block comment [-Wcomment]: 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ ecalc.cc:67:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgc.cc:17:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgc.cc:18:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgc.cc:19:1: /* incorporated in this code.warning: '/*' within block comment [-Wcomment]^ ecalc.cc:70:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:71:1: warning: '/*' within block comment [-Wcomment] cleanup.cc:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^9 :1:formgc.cc :warning20:: 1:'/*' within block comment [-Wcomment] 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] /* Revision 1.31 2005/11/10 16:37:50 evaleev ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ cleanup.cc:10formgc.cc::121:: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' 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] /* Added CHECK_MO_ORTHONORMALITY input keyword. Useful for debugging. ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ cleanup.cc:11:formgc.cc1:: 22:warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:12:1: warning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: '/*' within block comment [-Wcomment]^ ecalc.cc:74:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* Revision 1.30 2004/08/12 19:13:32 crawdad ^^ cleanup.ccformgc.cc::1323::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ formgc.cc:24:1: warning/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: '/*' within block comment [-Wcomment] ^ ecalc.cc:75:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgc.cc:25:1: warning: /* Corrected computation of for UHF references. The equations were'/*' within block comment [-Wcomment] ^ cleanup.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ecalc.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* coded correctly, but variable types screwed up results for doublets, ^ cleanup.cc:15:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ecalc.cc:77/* quartets, etc. -TDC: 1^: warning: cleanup.cc'/*' within block comment [-Wcomment]: 16:1: /*warning : ^'/*' within block comment [-Wcomment] ecalc.cc/*: 78^: 1:cleanup.cc :warning17:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.29 2004/05/03 04:32:40 crawdad/* Revision 1.2 1999/08/17 19:04:14 evaleev ^^ ecalc.cccleanup.cc::7918::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this/* Changed the default symmetric orthogonalization to the canonical ^^ ecalc.cccleanup.cc::8019::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ cleanup.cc/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 20^: 1: ecalc.ccwarning: :'/*' within block comment [-Wcomment]81 :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/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ cleanup.ccecalc.cc::2282::11:: warning : warning'/*' within block comment [-Wcomment] : '/*' 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:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no1: ^warning : '/*' within block comment [-Wcomment] ecalc.cc:83:1: 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ecalc.cc:84:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT /* now work correctly.^ ^ ecalc.cc:85cleanup.cc::127::1: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* 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] /* Removing libfile30 from the repository. I believe that all code reference ^ cleanup.cc:30:1: warning/* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev: '/*' within block comment [-Wcomment]^ ecalc.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ /* to the library have also been properly removed. The current versionecalc.cc :^89 :1:cleanup.cc :warning31: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* 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] formg2.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.27 2003/08/09 17:39:56 crawdad ^ cleanup.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formg2.cc:10:1: warning/* I added the ability to determine frozen core orbitals for UHF references to: '/*' within block comment [-Wcomment]^ cleanup.cc:36:1: 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] /* cleanup.c. I also commented out ip_cwk_clear and ip_cwk_add calls in ^ cleanup.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formg2.cc:13:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Changed the default symmetric orthogonalization to the canonical ^ formg2.cc:14:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ /* the format of input.dat. ^ formg2.cc:15:cleanup.cc1::40 :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:42:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* Revision 1.26 2003/05/19 22:26:26 crawdad ^ formg2.cc:16:1cleanup.cc:: 43:warning1: :'/*' within block comment [-Wcomment] 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: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no'/*' within block comment [-Wcomment] ^ /* formg2.cc^: 17:cleanup.cc1::46 :warning1:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.25 2003/05/06 20:47:22 evaleev ^ cleanup.cc:47:1: 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] /* 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/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: 1:^ warning: '/*' within block comment [-Wcomment] formg2.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added ability to figure out the number of frozen doubly occupied orbitals in each irrep. ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. cleanup.cc^: 51:1:formg2.cc :warning20: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ /*cleanup.cc :^52 :1: formg2.ccwarning:: 21'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.23 2003/04/14 17:25:47 sherrill/* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^^ cleanup.cc:formg2.cc53::221::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formg2.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Change "total energy" to "SCF total energy" to make more explicit for ^ cleanup.cc:/* -Ed54 :^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: init_scf.cc'/*' within block comment [-Wcomment] :12:1: 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 1.11.4.1 2004/04/06 21:29:05 crawdad ^/* Revision 1.7 2002/01/04 18:03:24 crawdad ^ cleanup.cc:133init_scf.cc::113:: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Minor change to set phase_check flag to true when starting from a core/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ^ cleanup.cc:init_scf.cc134::1:14 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^/* guess. This is to allow correlated calculations that might have stopped ^ init_scf.cc:15cleanup.cc::1:135 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ init_scf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^ cleanup.cc:136:1: warning: '/*' within block comment [-Wcomment]/* -TDC and EFV ^ init_scf.cc:17:1/* -TDC: ^warning : '/*' within block comment [-Wcomment] cleanup.cc:137:1/*: ^warning : '/*' within block comment [-Wcomment]init_scf.cc :18:1:/* warning^: '/*' within block comment [-Wcomment] cleanup.cc:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2003/08/17 22:57:37 crawdad ^/* Revision 1.6 2001/06/29 20:39:27 evaleev ^ init_scf.cc:19:cleanup.cc1:: 139warning:1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ cleanup.cc/* Removing libfile30 from the repository. I believe that all code reference: 140^:1 : warning: '/*' within block comment [-Wcomment]init_scf.cc :20:1:/* 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/* to the library have also been properly removed. The current version: warning^: '/*' within block comment [-Wcomment] init_scf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ init_scf.cc:/* fix up printing orbital eigenvalues, now does TCSCF too!22 :^1 : warningcleanup.cc: :'/*' within block comment [-Wcomment] 143:1: warning: '/*' within block comment [-Wcomment] /* -TDC /*^ ^ init_scf.cccleanup.cc:23::1441::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2001/04/11 19:31:46 sherrill ^ cleanup.cc:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2003/04/10 20:36:01 crawdad ^ init_scf.cc:25:1: 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] /* Modifications to cscf to account for *very* large cases. Mainly converted ^ init_scf.cc:26:1: 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] /* 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] /* a nice subroutine to print out orbital eigenvalues. It seems/* -TDC ^^ cleanup.ccinit_scf.cc::148:291::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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/* to work for RHF/ROHF/UHF but is probably broken for TCSCF, which: 31:^1 : warning: '/*' within block comment [-Wcomment]cleanup.cc :149:1: warning: '/*' within block comment [-Wcomment] /* I'll try to check later. ^ cleanup.cc:150/* Merging the gbye-file30 branch into the main trunk.: 1^: warning: '/*' within block comment [-Wcomment] init_scf.cc:32:/*1 :^ warning: '/*' within block comment [-Wcomment]cleanup.cc :151:1: 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 1.3 2000/10/13 19:51:19 evaleev ^ cleanup.cc:152:1: 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] /* Cleaned up a lot of stuff in order to get CSCF working with the new ^ cleanup.cc:153:1: 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] /* "Mo-projection-capable" INPUT. /*^ ^ cleanup.ccinit_scf.cc::15437::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ cleanup.cc:155:1: 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] /* Revision 1.2 2000/08/23 17:15:15 sbrown ^ cleanup.cc:156:1: 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 ^/* Added portions to separate out the correlation and exchange energy at the ^ init_scf.cc:41cleanup.cc::1157:: 1warning:: '/*' within block comment [-Wcomment]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/* end the calculation as well as do the consistency check on the integrated:1 :^ warning: '/*' within block comment [-Wcomment] cleanup.cc:158:1: warning: '/*' within block comment [-Wcomment] /* density. ^ cleanup.cc:159:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.6 2002/03/24 18:31:19 crawdad cleanup.cc^: 160:1:init_scf.cc :warning: 44'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* NOW it works. ^ init_scf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev init_scf.cc^: 46:1:cleanup.cc :warning161: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ init_scf.cc:47:1: 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 1.5 2002/03/24 18:30:08 crawdad ^ init_scf.cc:48:1: 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. ^ /* Beginning mods for libpsio-based file30. Current version works. cleanup.cc^: 165:1:init_scf.cc :warning49: :'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^ cleanup.cc:185:1/* -TDC: warning^: '/*' within block comment [-Wcomment] init_scf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/10/22 19:47:17 evaleev ^ cleanup.cc:186:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/24 17:28:14 crawdad ^ init_scf.cc:52:1: 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] /* 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] /* ^ /* Revision 1.4 1999/10/11 17:03:17 evaleev init_scf.cc^: 55:1: cleanup.ccwarning:: 189'/*' within block comment [-Wcomment]: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] /* 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/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: 192^: 1: warning: init_scf.cc'/*' within block comment [-Wcomment]: 57:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:58:1: 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 2000/06/22 22:15:01 evaleev ^ init_scf.cc:59:1: 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] /* Modifications for KS DFT. 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ cleanup.cc:197:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* Started PSI 3 repository ^^ init_scf.cc:cleanup.cc63::1981::1: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* 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] /* 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] /* longer a square matrix. Had to rework some routines in libfile30, and add ^ cleanup.cc:200:1: 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] /* some. The progrem prints out a warning if near-linear dependencies are ^ cleanup.cc:201:1: 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] /* 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:/* in G94 and also fixed restarting so that if you have different wavefuntions,1 : ^warning : '/*' within block comment [-Wcomment] init_scf.cc:70:/*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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ init_scf.cc:71:1: 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 */ ^ /* 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 ^ 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 ^ 15 warnings generated. g++ -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c packit_o.cc -o packit_o.o form_vec.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8.8.1 2004/04/10 19:41:32 crawdad ^ form_vec.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ form_vec.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ form_vec.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ form_vec.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ form_vec.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ form_vec.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/04/03 02:06:01 janssen ^ form_vec.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ form_vec.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/03/25 02:51:57 janssen ^ form_vec.cc:23:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ form_vec.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/10/13 19:51:20 evaleev ^ form_vec.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ form_vec.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:31 sbrown ^ form_vec.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ form_vec.cc:30:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ form_vec.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/07/06 21:06:05 sbrown ^ form_vec.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Fixed a seg fault inf form_vec.c ^ form_vec.cc:34:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/07/06 20:04:01 sbrown ^ form_vec.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ form_vec.cc:37:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ form_vec.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/07/05 21:47:30 sbrown ^ form_vec.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. ^ form_vec.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ form_vec.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ form_vec.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ form_vec.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ form_vec.cc:47:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ form_vec.cc:48:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ form_vec.cc:49:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ form_vec.cc:50:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ form_vec.cc:51:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ form_vec.cc:52:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ form_vec.cc:53:1: warning: '/*' within block comment [-Wcomment] /* ^ form_vec.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ form_vec.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ form_vec.cc:56:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ gprgid.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ gprgid.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ gprgid.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ gprgid.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ gprgid.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ gprgid.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ gprgid.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ gprgid.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ gprgid.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ gprgid.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ gprgid.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ gprgid.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 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: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 dft_inputs.cc:7: ./common.h:10:1: 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] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: 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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1:/* ROHF calculation) This code was moved to occ_fun.c. The code can also warning^ : ./common.h'/*' within block comment [-Wcomment]: 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] /* version has not been fully tested and some scf-optn test cases do not run/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ^./common.h :128:1: warning: '/*' within block comment [-Wcomment]./common.h :13:1: 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] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ /* -TDC./common.h :^132 :1: warning: ./common.h'/*' within block comment [-Wcomment]: 15:/*1 :^ warning./common.h:: 133'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: 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 ^ /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev./common.h :135^:1 : warning: '/*' within block comment [-Wcomment] ./common.h:17:1: 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: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in'/*' within block comment [-Wcomment] ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* 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:/* AO basis, to avoid difficulties of transforming between MO and AO bases warning : '/*' within block comment [-Wcomment] ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: /* and a whole bunch of other codes has to be fixed to work with such basis sets.'/*' within block comment [-Wcomment] ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: 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: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.warning: '/*' within block comment [-Wcomment] ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: 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] /* mathematically right. /* -Daniel ^^ ./common.h:151:1./common.h:: 25warning:: 1'/*' 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] In file included from dmat.cc:72: ./common.h:10:1: 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:/* Revision 1.16 2004/05/03 04:32:40 crawdad1: warning^: '/*' within block comment [-Wcomment] /*./common.h :^11 :1:./common.h :warning40: :'/*' within block comment [-Wcomment]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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: 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] /* version has not been fully tested and some scf-optn test cases do not run ^ /* ^./common.h :13:1./common.h:: 44warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45/* correctly beccause of changes in mid-March 2004 to optking.:1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning/* Minor fixes related to libchkpt conversion.: '/*' within block comment [-Wcomment]^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: '/*' within block comment [-Wcomment] ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: 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] /* 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1:/* libciomr.h -> libciomr/libciomr.h warning^: '/*' within block comment [-Wcomment] ./common.h:53/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 21:1: /*warning : '/*' within block comment [-Wcomment]^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22/* Revision 1.10 2001/06/29 20:39:27 evaleev: 1^: warning: '/*' within block comment [-Wcomment]./common.h :55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: 56^: 1:./common.h :warning23: :'/*' within block comment [-Wcomment]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: /* The backtransformation of the DIIS error vectors to the AO basis was not'/*' within block comment [-Wcomment] ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1:/* Fixed the problem with iconv: The new versions of linux had iconv already warning: ^'/*' within block comment [-Wcomment] ./common.h:/*59 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 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] /* 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] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1/* Revision 1.8 2000/12/05 19:40:02 sbrown: warning^: '/*' within block comment [-Wcomment] ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version /*^ ^ ./common.h:./common.h30::641:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h/* Revision 1.7 2000/10/13 19:51:19 evaleev:31 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :65:1: 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] /* 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] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. /* Revision 1.6 2000/08/23 17:15:16 sbrown^ ^ ./common.h:35./common.h::168:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:/* Added portions to separate out the correlation and exchange energy at the1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* 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]/* end the calculation as well as do the consistency check on the integrated ^ /* ^ ./common.h:70./common.h::140:: 1:warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: /* calculations. Only done for the RHF case.'/*' within block comment [-Wcomment] ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: 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/* Revision 1.4 2000/06/22 22:14:58 evaleev: '/*' within block comment [-Wcomment]^ /*./common.h :^77 :1:./common.h :warning48: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Modifications for KS DFT. 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 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1/* libciomr.h -> libciomr/libciomr.h: ^warning : '/*' within block comment [-Wcomment] ./common.h:53:1/*: warning^: '/*' within block comment [-Wcomment] ./common.h:81:/*1 :^ warning: '/*' within block comment [-Wcomment]./common.h :54:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1/* Revision 1.9 2001/01/04 14:13:34 sbrown: ^warning : '/*' within block comment [-Wcomment] ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:/* Fixed the problem with iconv: The new versions of linux had iconv already85: 1^: warning: '/*' within block comment [-Wcomment]./common.h :59:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density/* assigned to something else so I changed all references of it to scf_conv. ^ ^ ./common.h:60:1./common.h:: 86warning:: 1:'/*' within block comment [-Wcomment] 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/* matrices. Also added error message and exit if direct rohf singlet is: '/*' within block comment [-Wcomment]^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: /* attempted since it doesn't work.warning : ^'/*' within block comment [-Wcomment] ./common.h/*: ^88 :1:./common.h :warning64: :'/*' within block comment [-Wcomment]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 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: 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/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: 1^: warning: '/*' within block comment [-Wcomment] /* ./common.h^: 66:1: warning./common.h: :'/*' within block comment [-Wcomment]96: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^/* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:99:1./common.h:: 69warning:1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ /* end the calculation as well as do the consistency check on the integrated ^./common.h :100:1:./common.h :warning70:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning/* that contains my psi files.: '/*' within block comment [-Wcomment]^ ./common.h/*: 101^: 1: ./common.hwarning:: 72'/*' within block comment [-Wcomment]: 1: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix'/*' within block comment [-Wcomment] ^ ./common.h:104:1: 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)./* ^^ ./common.h:./common.h108::781:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: 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./* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^^ ./common.h./common.h::84113::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a warning^: '/*' within block comment [-Wcomment] ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density/* map) This entailed adding a pointer array right after the header in the SCF ^ ^ ./common.h:./common.h116::186:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. /* matrices. Also added error message and exit if direct rohf singlet is^ ^ ./common.h:117./common.h:1::87 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ /* --Joe Kenny ^./common.h :118:1./common.h:: 89warning: '/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1/* incorporated in this code.: warning^: '/*' within block comment [-Wcomment] ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1/* Increased the MAX_BASIS and MAXIOFF to 4096: ^warning : '/*' within block comment [-Wcomment] ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ /* Revision 1.10 1999/11/11 21:15:13 localpsi./common.h ^: 122:1:./common.h :warning97: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)^ ^ ./common.h./common.h::12398::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^/* ^ ./common.h./common.h::125102::11: :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: 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:/* in G94 and also fixed restarting so that if you have different wavefuntions,130 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]105: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: /* wavefunctions are different, it will guess again.warning : ^'/*' within block comment [-Wcomment] ./common.h:/*107: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 133:1: /*warning : ^ '/*' within block comment [-Wcomment] ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: /* Revision 1.8 1999/11/02 23:55:55 localpsiwarning: ^'/*' within block comment [-Wcomment] ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.'/*' within block comment [-Wcomment] ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: 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] /* 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/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 113^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 137:1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a138 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 115:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some./* map) This entailed adding a pointer array right after the header in the SCF ^^ ./common.h:116:./common.h1:139:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: '/*' within block comment [-Wcomment]^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: 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] /* incorporated in this code. ^ /* ^./common.h :119:./common.h1:: 142warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024./* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ^ ./common.h:122./common.h::1144:: 1warning:: '/*' within block comment [-Wcomment]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/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: 146^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 123:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ /* ^./common.h :124./common.h::1148:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict./* guess at any multplicity in a highspin case, provided enough electrons. ^^ ./common.h:./common.h126::1501:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning/* -Daniel: '/*' within block comment [-Wcomment]^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] 12/* longer a square matrix. Had to rework some routines in libfile30, and add some. warning^ s generated. ./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] In file included from /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.cscf.cc ^: 171: ./common.h./common.h::10144::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h./common.h::11146:1::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix./* Major mods based on merge with stable psi-3-2-1 release. Note that this ^^ ./common.h:./common.h147::121::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:/* correctly beccause of changes in mid-March 2004 to optking.1 ^: warning: '/*' within block comment [-Wcomment]./common.h :14:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151/* -TDC: 1^: warning./common.h: :'/*' within block comment [-Wcomment]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] g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c rdone.cc -o rdone.o /* 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] /* ^ 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from formgc.cc:31: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h: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: In file included from warning: '/*' within block comment [-Wcomment] ecalc.cc:94: ./common.h:10:1: 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: /* Revision 1.16 2004/05/03 04:32:40 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: 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] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: 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] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ /* -TDC ./common.h^: 62:1:./common.h :warning: 15'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: 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 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: 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] /* ^/* AO basis, to avoid difficulties of transforming between MO and AO bases ^./common.h :67:1:./common.h warning:: 19'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68/* when linear dependencies are present.:1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment]/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: /* density.warning : ^'/*' within block comment [-Wcomment] ./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:/* The backtransformation of the DIIS error vectors to the AO basis was not warning^: '/*' within block comment [-Wcomment] ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ /* -TDC and EFV ^ ./common.h:74./common.h::1:26 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1:/* Revision 1.15 2003/08/17 22:57:37 crawdad warning : '/*' within block comment [-Wcomment]^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).: '/*' within block comment [-Wcomment]^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: 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/* Revision 1.3 2000/06/02 13:32:14 kenny: ^warning : '/*' within block comment [-Wcomment] ./common.h:80/*:1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:33:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: 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] /* ^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of./common.h :^36 :1: warning./common.h: :'/*' within block comment [-Wcomment]84 :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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: 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] /* ^ /* but avoids problems when accuracy is switched and we have to wipe out density./common.h :^40 :1: warning./common.h: :'/*' within block comment [-Wcomment]86 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: /* attempted since it doesn't work.'/*' within block comment [-Wcomment] ^ ./common.h:88:1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny/* ^^ ./common.h./common.h::8944::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h/* Revision 1.2 2000/03/28 15:45:31 evaleev: ^45 :1: ./common.hwarning:: 91:'/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ /* Increased the MAX_BASIS and MAXIOFF to 4096 ./common.h^: 46:1: ./common.hwarning:: 92'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -TDC/* ^^ ./common.h./common.h::9647::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ /* Finish changes to use new include paths for libraries. ^./common.h :98./common.h::1:50 :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* /*^ ^ ./common.h./common.h::9951::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: 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] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* that contains my psi files.54 :^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 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' 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] /* 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] /* 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 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: 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] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ /* ^ ./common.h:65./common.h::1111:: 1warning:: '/*' within block comment [-Wcomment]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]/* 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] /* 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] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: 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] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: 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] /* 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:/* section of file30 that pointed to all of the data for the SCF caclulation. warning^: '/*' within block comment [-Wcomment] ./common.h:117:1: warning: '/*' within block comment [-Wcomment] In file included from formg2.cc:28: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: /* Enabling cscf to send over just the occupied SCF eigenvector for DFT'/*' within block comment [-Wcomment] ^ /* ./common.h^ :74:./common.h1::120 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1/* calculations. Only done for the RHF case.: ^warning : '/*' within block comment [-Wcomment] ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* /* 3. Updated and fixed all of the problems associated with my previous^ ^ ./common.h:76:1./common.h:: 121:warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:/* Revision 1.4 2000/06/22 22:14:58 evaleev13: 1^: warning: '/*' within block comment [-Wcomment]./common.h :77:1: 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] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any15 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :123:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:16:1: 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/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: '/*' within block comment [-Wcomment]^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ./common.h^: /*17: 1./common.h^:: 124warning:: 1./common.h:'/*' within block comment [-Wcomment]: 79warning: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also /*^ ^ /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ./common.h./common.h^: :81125::./common.h11::18:: warning1: warning:'/*' within block comment [-Wcomment] : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: 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]/* AO basis, to avoid difficulties of transforming between MO and AO bases ^ /* ./common.h^: 19:./common.h1::127 :/* Added dynamic integral accuracy cutoffs for direct scf. Added a few globalwarning1 :: ^ '/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment]./common.h :83:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:20:1./common.h:: 128warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of./common.h :21^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 84:1/* Direct SCF improved: ^warning : '/*' within block comment [-Wcomment] ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: 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] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^./common.h :131:1:./common.h :warning: 85'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).'/*' within block comment [-Wcomment] ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ /* ^ ./common.h:./common.h86::1331::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not/* Revision 1.5 1999/08/17 19:04:13 evaleev ^^ ./common.h:./common.h24::134:11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ /* -TDC and EFV ./common.h^/* Changed the default symmetric orthogonalization to the canonical: 88^ :./common.h1::./common.h26 ::135warning1: :'/*' within block comment [-Wcomment]:1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* --Joe Kenny ./common.h^: 27:1:./common.h warning:: 89'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^^ ./common.h:28./common.h::1136:: 1warning:/* Revision 1.2 2000/03/28 15:45:31 evaleev : warning '/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment] ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 1:^ warning/* Removing libfile30 from the repository. I believe that all code reference: '/*' within block comment [-Wcomment]^./common.h :137:1/*:./common.h warning:^: 29 :'/*' within block comment [-Wcomment] 1./common.h:: 96warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no./common.h :^97 :1: warning: ./common.h'/*' within block comment [-Wcomment]: 138/* to the library have also been properly removed. The current version: 1^: warning: '/*' within block comment [-Wcomment]./common.h :30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ /* -TDC./common.h/* longer a square matrix. Had to rework some routines in libfile30, and add some. :^ 98 ^: 1./common.h: :warning32: ./common.h:'/*' within block comment [-Wcomment]1: :139 :warning1: :/*'/*' within block comment [-Wcomment] warning: ^ /*'/*' within block comment [-Wcomment] ./common.h^: 99:1./common.h:: 33warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: 34:^1 : warning: '/*' within block comment [-Wcomment]./common.h :140:1: 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:/* and a whole bunch of other codes has to be fixed to work with such basis sets.1 : ^warning : '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ./common.h:^141 :1: ./common.hwarning:: 35'/*' within block comment [-Wcomment]: 1: warning: /*'/*' within block comment [-Wcomment] ^ /*./common.h :^142 :1:./common.h :warning: 36'/*' within block comment [-Wcomment]: 1: /* Revision 1.9 1999/11/04 19:24:28 localpsiwarning: '/*' within block comment [-Wcomment]^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning/* Revision 1.13 2002/11/24 22:52:17 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024./* -TDC ^^ ./common.h:39:./common.h1::144 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* ./common.h^: 40:1./common.h:: 145warning/* in G94 and also fixed restarting so that if you have different wavefuntions,:: 1'/*' within block comment [-Wcomment]^: warning: '/*' within block comment [-Wcomment] ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^./common.h :146:1./common.h:: 41warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147/* -TDC: 1:^ warning: '/*' within block comment [-Wcomment]./common.h :43:1:/* /* wavefunctions are different, it will guess again.warning^: '/*' within block comment [-Wcomment]^ ./common.h:148./common.h/*::1 107:^ : warning1: :./common.h'/*' within block comment [-Wcomment] :warning44: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1/* Revision 1.8 1999/11/02 23:55:55 localpsi: ^warning : '/*' within block comment [-Wcomment] ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ /* Minor fixes related to libchkpt conversion. ^./common.h :150:1./common.h::46 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -Daniel /* -TDC^/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ^ ./common.h./common.h::./common.h47151:::11011:: :1warning : :warning'/*' within block comment [-Wcomment] : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* /*^ ^/* ^ ./common.h:48./common.h::1111:: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: 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] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* other refrences have been added for UHF.51 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]:113 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a/* libciomr.h -> libciomr/libciomr.h ^^ ./common.h./common.h::53115:1::1 :warning : 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] /* 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] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: In file included from '/*' within block comment [-Wcomment] cleanup.cc:210: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already/* incorporated in this code. ^^ ./common.h./common.h::11959::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:120:/* Revision 1.16 2004/05/03 04:32:40 crawdad1: warning^: '/*' within block comment [-Wcomment] ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ /* 3. Updated and fixed all of the problems associated with my previous ^./common.h :61:1./common.h:: 121warning:: 1/* Major mods based on merge with stable psi-3-2-1 release. Note that this:'/*' within block comment [-Wcomment] ^warning : '/*' within block comment [-Wcomment] ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1/* version has not been fully tested and some scf-optn test cases do not run: ^warning: '/*' within block comment [-Wcomment]/* Added Unrestricted Kohn-Sham DFT. ./common.h^: 13:1:./common.h :warning63: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any/* correctly beccause of changes in mid-March 2004 to optking. /* Revision 1.7 2000/10/13 19:51:19 evaleev^^ ^ ./common.h:./common.h./common.h123:::6514::11::1 : warningwarning : : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT../common.h :^17 :1:./common.h :warning66: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than inwarning: '/*' within block comment [-Wcomment]^ ./common.h:18:1: 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/* Added portions to separate out the correlation and exchange energy at the: '/*' within block comment [-Wcomment] ^ /* AO basis, to avoid difficulties of transforming between MO and AO bases ./common.h:^69 :1: ./common.hwarning:: 19'/*' within block comment [-Wcomment]: 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] /* when linear dependencies are present. ^ ./common.h:20:/* Direct SCF improved1: ^warning : '/*' within block comment [-Wcomment] ./common.h:129:1/*: ^warning : '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated./common.h :/*^ 21 ^:1 ./common.h:: 70warning./common.h:: :1'/*' within block comment [-Wcomment]:130 :warning1: :'/*' within block comment [-Wcomment] 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 1.15.4.1 2004/04/06 21:29:05 crawdad /* Revision 1.6 1999/10/22 19:47:17 evaleev^ ^ ./common.h:22./common.h::1131: :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:23:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:133:1: 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] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^/* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:75./common.h::124:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. /* Changed the default symmetric orthogonalization to the canonical^ ^ ./common.h:./common.h25::1351::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: /* -TDC and EFVwarning : '/*' within block comment [-Wcomment]^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: 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] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: 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] /* Modifications for KS DFT. 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:/* Removing libfile30 from the repository. I believe that all code referenceIn file included from 78 :^1 init_scf.cc: :warning./common.h: 95:: '/*' within block comment [-Wcomment]29./common.h: :110: :/*warning1 : :'/*' within block comment [-Wcomment]^ warning: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ./common.h^'/*' within block comment [-Wcomment] : 79./common.h::1381:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:/* Revision 1.3 2000/06/02 13:32:14 kenny11 :^1 /* to the library have also been properly removed. The current version: ^./common.h warning:: 80./common.h'/*' within block comment [-Wcomment]:: 301::1 :warning /* longer a square matrix. Had to rework some routines in libfile30, and add some.: warning '/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment] /*./common.h :^139 :1:./common.h :warning81: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment]/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1/* -TDC: warning^: '/*' within block comment [-Wcomment] ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: 33^: 1: ./common.hwarning:: 140'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13/* Revision 1.14 2002/12/22 17:01:14 evaleev:1 :^ warning: '/*' within block comment [-Wcomment]./common.h :34:1: 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] /* /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of^ ^ ./common.h:142./common.h::184:: 1warning:/* correctly beccause of changes in mid-March 2004 to optking. : warning^'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: 15^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 35:1/* Revision 1.4 1999/08/11 19:24:53 evaleev:/* ^^warning : ./common.h'/*' within block comment [-Wcomment]./common.h: :16143::11:: /* warning : warning^: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev /* Revision 1.13 2002/11/24 22:52:17 crawdad^ ^ ./common.h:17:./common.h1::37: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' 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] /* ^ /* but avoids problems when accuracy is switched and we have to wipe out density ./common.h^: 145:1./common.h:/* Merging the gbye-file30 branch into the main trunk. : warning86: ^'/*' within block comment [-Wcomment]: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 38:1: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than inwarning : ^'/*' within block comment [-Wcomment] ./common.h:18:1: warning/* -TDC: ^'/*' within block comment [-Wcomment] ./common.h:39:1:/* Revision 1.3 1999/08/11 18:39:03 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:146/*: 1^: warning./common.h: :'/*' within block comment [-Wcomment]40 :1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad'/*' within block comment [-Wcomment] ^ /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:41:1./common.h:: 19warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:/* attempted since it doesn't work.147: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 88:1: /*warning : ^'/*' within block comment [-Wcomment]/* when linear dependencies are present./* Removal of mxcoef stuff for chkpt runs. ./common.h^^: 148 :1:./common.h./common.h ::warning2042:: :/* --Joe Kenny11'/*' within block comment [-Wcomment] :: ^warning warning: : ./common.h'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]89 :1: warning/*: /* -TDC'/*' within block comment [-Wcomment]^ ^ ./common.h/*./common.h: :^43 :21/* Revision 1.2 1999/07/24 18:13:49 crawdad1./common.h:: : 1^90warning:: 1: ./common.h:'/*' within block comment [-Wcomment]warning: 149 : warning'/*' within block comment [-Wcomment]: : 1'/*' within block comment [-Wcomment]/*: ^warning : '/*' within block comment [-Wcomment]./common.h :44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:/* Revision 1.2 2000/03/28 15:45:31 evaleev22: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 91/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 45:1: warning: /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.'/*' within block comment [-Wcomment] ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: /* Increased the MAX_BASIS and MAXIOFF to 4096'/*' within block comment [-Wcomment] ^/* Minor fixes related to libchkpt conversion. /*/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.^ ./common.h ^ :^92./common.h:: 146:: ./common.h1warning:: 23: :warning'/*' within block comment [-Wcomment]1 : :'/*' within block comment [-Wcomment] warning/*: ^'/*' within block comment [-Wcomment] /* -TDC./common.h :^96 :1: ./common.hwarning:: 47'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not /* Revision 1.10 1999/11/11 21:15:13 localpsi^ ^ ./common.h:./common.h97::241:/* Revision 1.12 2002/04/03 02:06:01 janssen:1 :^ In file included from warning./common.hwarning:findit.cc49::: : 341'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: : ./common.h :warning10: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ /* Finish changes to use new include paths for libraries../common.h :^26 /* Revision 1.16 2004/05/03 04:32:40 crawdad: 1^./common.h :: 50warning:./common.h: 1::/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)'/*' within block comment [-Wcomment] 11 : 1^:warning /* : warning'/*' within block comment [-Wcomment]: ./common.h'/*' within block comment [-Wcomment]^ : 98:./common.h1/*:: 27 ^:warning1: :'/*' within block comment [-Wcomment] ./common.h :warning51: :/*'/*' within block comment [-Wcomment]1 : ^ warning: '/*' within block comment [-Wcomment]./common.h :99:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ /* Revision 1.15 2003/08/17 22:57:37 crawdad ./common.h^: 12:1:/* Revision 1.11 2002/03/25 02:51:57 janssen ./common.hwarning^:: 28'/*' within block comment [-Wcomment]:./common.h 1::52 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ /* version has not been fully tested and some scf-optn test cases do not run ^./common.h :54:./common.h1::13 :warning1: :'/*' within block comment [-Wcomment] /* that contains my psi files.warning : ^'/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ./common.h^: 101:1: ./common.hwarning:: 29'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: 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 /* Revision 1.9 1999/11/04 19:24:28 localpsi^ ^ ./common.h/* to the library have also been properly removed. The current version: ./common.h15::^1031 ::1/* Modified cscf to use libpsio to store supermatrix files. :warning : ./common.h '/*' within block comment [-Wcomment]^ :warning 30: /*:./common.h1'/*' within block comment [-Wcomment]: : ^56 warning:./common.h1::: 16 :'/*' within block comment [-Wcomment]warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:/* Revision 1.9 2001/01/04 14:13:34 sbrown17/* -TDC : ^1^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix :^./common.h :warning./common.h58: :'/*' within block comment [-Wcomment]:./common.h32 1:::104 1:warning1:: :'/*' within block comment [-Wcomment] warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:34./common.h::1/* in G94 and also fixed restarting so that if you have different wavefuntions,59 ::^ 1warning:: ./common.h '/*' within block comment [-Wcomment]:warning105 :: 1'/*' within block comment [-Wcomment]: 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] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop./* when linear dependencies are present.:/* everything works. Also if you specify no DOCC and SOCC and restart, if the 1 : ^ ^^ warning./common.h : :'/*' within block comment [-Wcomment]20./common.h./common.h :::110635:/*: :1 ^1:warning : : ./common.h'/*' within block comment [-Wcomment]warningwarning: :: '/*' within block comment [-Wcomment]61 '/*' within block comment [-Wcomment]/*: 1^: warning: ./common.h/*'/*' within block comment [-Wcomment]: 21^: 1: warning./common.h: :'/*' within block comment [-Wcomment]36 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown/* wavefunctions are different, it will guess again. ^^ ./common.h:./common.h62::1071::1/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: warning warning^: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad./common.h: 22/*^ : ^1 :./common.h ./common.hwarning::: 37'/*' within block comment [-Wcomment]108: :11/* Added Unrestricted Kohn-Sham DFT.: : ^ warningwarning: : ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: 63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^/* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:23./common.h/* Merging the gbye-file30 branch into the main trunk.: :1109^: : /* Revision 1.7 2000/10/13 19:51:19 evaleevwarning : 1./common.h^'/*' within block comment [-Wcomment]:: 38warning./common.h: ::'/*' within block comment [-Wcomment]1 65:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.warning : ^'/*' within block comment [-Wcomment] ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad /* mathematically right.warning ^: /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.^'/*' within block comment [-Wcomment] ^./common.h :./common.h25::./common.h141:::66 1warning::1: :'/*' within block comment [-Wcomment]warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* -TDC and EFV./common.h :^67 :1:./common.h :warning26: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning/* 1. Added the capability to do UHF. All of the features available with the: '/*' within block comment [-Wcomment]^ /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:./common.h112::68/* -TDC1: 1::^ /* Revision 1.15 2003/08/17 22:57:37 crawdad warningwarning : : ^./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : ./common.h 43::281::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Added portions to separate out the correlation and exchange energy at the ./common.h^: 114:1./common.h:: 69warning:: 1'/*' within block comment [-Wcomment]: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad warning^ : ./common.h:45:1: 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/* Removing libfile30 from the repository. I believe that all code reference ^ ^ ./common.h:77:./common.h1::29 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)./* passes all test cases on my systems. ^^ ./common.h./common.h::3178::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* -TDC ^^ ./common.h./common.h::7932::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: 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] /* Revision 1.14 2002/12/22 17:01:14 evaleev /*^ ^ ./common.h./common.h::3482::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^^ ./common.h./common.h::8335::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning/* Revision 1.13 2002/11/24 22:52:17 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/* Merging the gbye-file30 branch into the main trunk. ^^ ./common.h./common.h::8538::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is/* Removal of mxcoef stuff for chkpt runs. ^^ ./common.h./common.h::8742::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work./* ^^ ./common.h./common.h::4488::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^^ ./common.h./common.h::9045::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev/* Minor fixes related to libchkpt conversion. ^^ ./common.h./common.h::4691::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /*/* Increased the MAX_BASIS and MAXIOFF to 4096 ^^ ./common.h./common.h::9248::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 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: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for awarning: '/*' within block comment [-Wcomment] /* ^ ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ./common.h:^ 116:./common.h:1:104: 1warning: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation./* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ^ ./common.h./common.h::105117::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:/* Functions were added to libfile30 to account for this and they are106: 1^: warning : ./common.h'/*' within block comment [-Wcomment]:118 :1:/* wavefunctions are different, it will guess again. ^warning: '/*' within block comment [-Wcomment]./common.h: 107:1: warning/* incorporated in this code.: '/*' within block comment [-Wcomment] ^ /* ./common.h^: 119:./common.h:1108: :1warning: : '/*' within block comment [-Wcomment]warning : /*'/*' within block comment [-Wcomment] ^ ./common.h:/* Revision 1.8 1999/11/02 23:55:55 localpsi 120:^1 :./common.h :109warning: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^^ ./common.h./common.h::121110:1::1: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: /* guessing code. The code no longer uses OPENTYPE to specify the type of'/*' within block comment [-Wcomment] ^ ./common.h:/* 1. Added the capability to do UHF. All of the features available with the122: 1^: warning: '/*' within block comment [-Wcomment]./common.h :112:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any/* other refrences have been added for UHF. ^^ ./common.h:./common.h113::1231:: 1:warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet'/*' within block comment [-Wcomment] ^ ./common.h:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a 124:^1 : warning: ./common.h:'/*' within block comment [-Wcomment]115 :1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ /* map) This entailed adding a pointer array right after the header in the SCF ./common.h^: 125:./common.h1:116: :warning1:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation./* guess at any multplicity in a highspin case, provided enough electrons. ^^ ./common.h:117./common.h:1:126:: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are /*^ ^ ./common.h:./common.h:118127::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:/* Revision 1.7 1999/11/02 18:10:12 evaleev1 :^ warning: '/*' within block comment [-Wcomment]./common.h :128:1:/* ^warning : '/*' within block comment [-Wcomment] ./common.h:120:1/* Direct SCF improved: ^warning : '/*' within block comment [-Wcomment]./common.h :129:1: warning: /* 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: In file included from '/*' within block comment [-Wcomment] /*formgo.cc ^: 51./common.h: :54./common.h:1::10 :warning: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: /* Revision 1.16 2004/05/03 04:32:40 crawdad'/*' within block comment [-Wcomment] ^ ./common.h:11/* Modified cscf to use libpsio to store supermatrix files. :^1 : ./common.h:warning56: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* /* Major mods based on merge with stable psi-3-2-1 release. Note that this^ ^ ./common.h:./common.h:5712:1::1 warning:: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:/* version has not been fully tested and some scf-optn test cases do not run1 : ^ warning: ./common.h:'/*' within block comment [-Wcomment] 13:1: warning/* Fixed the problem with iconv: The new versions of linux had iconv already : '/*' within block comment [-Wcomment]^ ./common.h:59:1: /* correctly beccause of changes in mid-March 2004 to optking.warning ^: '/*' within block comment [-Wcomment] ./common.h:14:1:/* assigned to something else so I changed all references of it to scf_conv. ^warning : '/*' within block comment [-Wcomment]./common.h :60/* -TDC: 1^: ./common.hwarning:15: :'/*' within block comment [-Wcomment] 1:/* warning^ : '/*' within block comment [-Wcomment]./common.h: 61/*: 1^: ./common.h:warning16: '/*' within block comment [-Wcomment]: 1: warning/* Revision 1.8 2000/12/05 19:40:02 sbrown : ^'/*' within block comment [-Wcomment]packit_o.cc :./common.h:962:/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev:1 1:^: warningwarning./common.h: : :17'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: 1: /* Added Unrestricted Kohn-Sham DFT. warning: ^'/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ./common.h:^63 :1packit_o.cc:: 10warning/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: :'/*' within block comment [-Wcomment] 1 ^: warning/*./common.h : :^18'/*' within block comment [-Wcomment] : 1:./common.h: 64warning:: 1'/*' within block comment [-Wcomment]: /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as warning^: '/*' within block comment [-Wcomment] packit_o.cc:11/* AO basis, to avoid difficulties of transforming between MO and AO bases :/* Revision 1.7 2000/10/13 19:51:19 evaleev 1^^: ./common.h:warning./common.h19:: :65'/*' within block comment [-Wcomment]1: :1 : warningwarning: : '/*' within block comment [-Wcomment]/* necessary. This is new for the PSI3 execution driver.'/*' within block comment [-Wcomment] ^ /* when linear dependencies are present.packit_o.cc :^12 :/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.1 ./common.h::^ 20 warning:./common.h1: ::66'/*' within block comment [-Wcomment] : 1warning/* -TDC:: '/*' within block comment [-Wcomment]^warning : '/*' within block comment [-Wcomment]packit_o.cc/* : ^13/* : 1^./common.h: : 21./common.h::warning671: ::'/*' within block comment [-Wcomment]1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* ^/* Revision 1.6 2000/08/23 17:15:16 sbrown ^ packit_o.cc/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad:./common.h 14:^:68 1::1./common.h: : warning22warning: :'/*' within block comment [-Wcomment]: 1 '/*' within block comment [-Wcomment]: warning: /* Revision 1.3 2001/06/29 20:39:29 evaleev'/*' within block comment [-Wcomment] ^/* Added portions to separate out the correlation and exchange energy at the packit_o.cc^: 15:./common.h/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.1: :69^ : 1warning./common.h:: : '/*' within block comment [-Wcomment]23warning :: 1'/*' within block comment [-Wcomment]: 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] /* end the calculation as well as do the consistency check on the integrated/* -TDC and EFV ^^ ./common.h:./common.h:70:26:11:: warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* density./* ^^ ./common.h./common.h::2771::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^/* Revision 1.15 2003/08/17 22:57:37 crawdad ^./common.h :72./common.h::281::1 :warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h/* Removing libfile30 from the repository. I believe that all code reference :73^: 1./common.h:: 29:warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h/* to the library have also been properly removed. The current version:74 :^ 1:./common.h: 30warning:: 1'/*' within block comment [-Wcomment]: warning: /* calculations. Only done for the RHF case.'/*' within block comment [-Wcomment] ^ ./common.h:/* passes all test cases on my systems. 75:^1 :./common.h :warning31:: 1'/*' within block comment [-Wcomment]: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:/* -TDC76 :^ 1:./common.h: 32warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* Revision 1.4 2000/06/22 22:14:58 evaleev ^/* ^./common.h: 77:./common.h:133: :1warning:: '/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).: 34^: 1./common.h:: 78:warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /*/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ^ ./common.h:./common.h:79:35:11: : warning: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* /* Revision 1.3 2000/06/02 13:32:14 kenny^ ^ ./common.h./common.h::8036::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^/* Revision 1.13 2002/11/24 22:52:17 crawdad ^./common.h :81./common.h::137:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^/* Merging the gbye-file30 branch into the main trunk. ./common.h^: 82:./common.h1:: 38warning: :1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global /* -TDC^ ^./common.h: 83:./common.h1::39 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of/* ^^ ./common.h./common.h::4084::11:: warningwarning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^^ ./common.h./common.h::8541::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs./* but avoids problems when accuracy is switched and we have to wipe out density ^^ ./common.h./common.h::4286::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ /* matrices. Also added error message and exit if direct rohf singlet is ./common.h^: 43:./common.h:1:87: warning: 1:'/*' within block comment [-Wcomment] warning/* : '/*' within block comment [-Wcomment]^ ./common.h/* attempted since it doesn't work.: 44^: 1:./common.h :warning88: :1'/*' within block comment [-Wcomment]: warning: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ /* 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]'/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev/* Minor fixes related to libchkpt conversion. ^^ ./common.hpackit_o.cc::46:18:11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).: 1^: packit_o.cc:warning19: :'/*' within block comment [-Wcomment] 1:/* ^warning : '/*' within block comment [-Wcomment]./common.h :48/*: 1:^ warning: packit_o.cc:'/*' within block comment [-Wcomment] 20:1/* Revision 1.12 2002/04/03 02:06:01 janssen: ^warning : '/*' within block comment [-Wcomment]./common.h :49:/* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev1 :^ warningpackit_o.cc: :'/*' within block comment [-Wcomment] 21:1:/* Finish changes to use new include paths for libraries. warning^: '/*' within block comment [-Wcomment]./common.h :50/* Started PSI 3 repository: 1:^ warningpackit_o.cc: :'/*' within block comment [-Wcomment]22 :1/* :^ warning: ./common.h:'/*' within block comment [-Wcomment]51 :1/*: ^ warningpackit_o.cc: :23:'/*' within block comment [-Wcomment]1 : warning/* Revision 1.11 2002/03/25 02:51:57 janssen: ^'/*' within block comment [-Wcomment] ./common.h/* Revision 1.4 1999/11/02 23:55:59 localpsi: 52^:1 :packit_o.cc: warning: 24'/*' within block comment [-Wcomment]: 1: /* libciomr.h -> libciomr/libciomr.hwarning: '/*' within block comment [-Wcomment] ^ ./common.h:/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.53: 1^: packit_o.cc:warning25: :'/*' within block comment [-Wcomment]1 :/* warning: ^ '/*' within block comment [-Wcomment]./common.h :/*54: ^ 1:packit_o.cc: warning26: :'/*' within block comment [-Wcomment]1 : warning/* Revision 1.10 2001/06/29 20:39:27 evaleev : ^'/*' within block comment [-Wcomment] ./common.h:55:/* 1. Added the capability to do UHF. All of the features available with the1 :^ warningpackit_o.cc: :27'/*' within block comment [-Wcomment] :1: /* Modified cscf to use libpsio to store supermatrix files. warning^: '/*' within block comment [-Wcomment] ./common.h:56/* other refrences have been added for UHF.:1 :^ warning: packit_o.cc'/*' within block comment [-Wcomment]: 28:/* 1^: warning./common.h:: '/*' within block comment [-Wcomment]57: 1:/* warning ^: '/*' within block comment [-Wcomment] packit_o.cc:29/* Revision 1.9 2001/01/04 14:13:34 sbrown: 1:^ warning./common.h: :58'/*' within block comment [-Wcomment]: 1: warning: /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a'/*' within block comment [-Wcomment] ^ packit_o.cc/* Fixed the problem with iconv: The new versions of linux had iconv already: 30^: 1./common.h::59 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ /* assigned to something else so I changed all references of it to scf_conv.packit_o.cc :^31 :./common.h1:60:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /*/* section of file30 that pointed to all of the data for the SCF caclulation. ^^ ./common.hpackit_o.cc::3261::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are/* Revision 1.8 2000/12/05 19:40:02 sbrown ^^ packit_o.cc./common.h::3362::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* incorporated in this code./* Added Unrestricted Kohn-Sham DFT. ^^ ./common.hpackit_o.cc::6334::11: : warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* ^ ^ ./common.h:64packit_o.cc::135: :1:warning : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] rdone.cc:9:1: warning: /* 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: ./common.hwarning: :'/*' within block comment [-Wcomment]45 :1:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ warning packit_o.cc: '/*' within block comment [-Wcomment] :38:1:/* Minor fixes related to libchkpt conversion. warning^: '/*' within block comment [-Wcomment]./common.h: 46:1/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: warning: ^ '/*' within block comment [-Wcomment]packit_o.cc: 39/* -TDC :^1 :./common.h :47warning:: 1'/*' within block comment [-Wcomment]: warning: /* ROHF calculation) This code was moved to occ_fun.c. The code can also '/*' within block comment [-Wcomment]^ /*packit_o.cc :^40 :./common.h1:: 48:warning: 1'/*' within block comment [-Wcomment] : warning/* guess at any multplicity in a highspin case, provided enough electrons.: '/*' within block comment [-Wcomment]^ packit_o.cc/* Revision 1.12 2002/04/03 02:06:01 janssen:41 ^ :1:./common.h warning:: 49:'/*' within block comment [-Wcomment]1 : /*warning : ^'/*' within block comment [-Wcomment] packit_o.cc:42:/* Finish changes to use new include paths for libraries.1 :^ warning : ./common.h:'/*' within block comment [-Wcomment] 50:/* Revision 1.3 1999/08/17 19:04:16 evaleev 1^: warningpackit_o.cc: :'/*' within block comment [-Wcomment]43 :/*1 :^ warning./common.h: :'/*' within block comment [-Wcomment]51: 1:/* Changed the default symmetric orthogonalization to the canonical warning^: '/*' within block comment [-Wcomment] packit_o.cc:44:1:/* Revision 1.11 2002/03/25 02:51:57 janssen ^warning: '/*' within block comment [-Wcomment] ./common.h:52/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 1^ : packit_o.cc:warning45: '/*' within block comment [-Wcomment]:1: warning/* libciomr.h -> libciomr/libciomr.h : ^'/*' within block comment [-Wcomment] ./common.h:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be 53^: 1:packit_o.cc :46:warning1: '/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment] ^ ./common.h/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no :54^: 1packit_o.cc:: 47:warning1: :'/*' within block comment [-Wcomment] warning: /* Revision 1.10 2001/06/29 20:39:27 evaleev'/*' within block comment [-Wcomment] ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some. ./common.h:^55 :packit_o.cc:1:48 :1:warning: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:packit_o.cc:5649:1:1: : warning: warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* /* and a whole bunch of other codes has to be fixed to work with such basis sets.^ ^./common.h :packit_o.cc57::501::1: warning: warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* /* Revision 1.9 2001/01/04 14:13:34 sbrown ^^ packit_o.cc./common.h:51::158::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:53 crawdad /* Fixed the problem with iconv: The new versions of linux had iconv already^ ^packit_o.cc: 52:./common.h1::59 :warning1:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ packit_o.cc/* assigned to something else so I changed all references of it to scf_conv.:53 :^1 :./common.h :60warning: :'/*' within block comment [-Wcomment]1 : /* -Daniel warning^: '/*' within block comment [-Wcomment] packit_o.cc:54/*:1 :^ warning: ./common.h:'/*' within block comment [-Wcomment] 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] /* --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 ^ /* 3. Updated and fixed all of the problems associated with my previous./common.h: 91^: 1:./common.h :warning121: :1'/*' within block comment [-Wcomment] : warning/* Increased the MAX_BASIS and MAXIOFF to 4096: '/*' within block comment [-Wcomment] ^ ./common.h:/* guessing code. The code no longer uses OPENTYPE to specify the type of92 :^1 :./common.h :warning122: :'/*' within block comment [-Wcomment]1 :/* warning^ : '/*' within block comment [-Wcomment]./common.h: 96:1:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any warning: ^'/*' within block comment [-Wcomment] ./common.h:/* Revision 1.10 1999/11/11 21:15:13 localpsi123: 1^: warning./common.h: :'/*' within block comment [-Wcomment]97 :1: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singletwarning : ^'/*' within block comment [-Wcomment] ./common.h:124:/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) 1^: ./common.hwarning:: 98'/*' within block comment [-Wcomment]:1: warning: /* ROHF calculation) This code was moved to occ_fun.c. The code can also'/*' within block comment [-Wcomment] /*^ ^./common.h :./common.h125::991::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. /* OH and in case your wondering who localpsi is, it is the superuser on my pc^ ^ ./common.h:./common.h:126:1100:: 1warning:: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]/* ^ /* that contains my psi files../common.h :^127 :./common.h1::101 :warning1: : '/*' within block comment [-Wcomment] warning: /* Revision 1.7 1999/11/02 18:10:12 evaleev'/*' within block comment [-Wcomment] ^ /* ./common.h^: 128:./common.h1:102:: 1warning:: '/*' within block comment [-Wcomment] warning: /* Direct SCF improved '/*' within block comment [-Wcomment]^ ./common.h/* Revision 1.9 1999/11/04 19:24:28 localpsi: 129^ :./common.h1:: 103warning:1: :'/*' within block comment [-Wcomment] warning/*: '/*' within block comment [-Wcomment]^ ./common.h:130:/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix 1:^ warning./common.h: :'/*' within block comment [-Wcomment]104 :1:/* Revision 1.6 1999/10/22 19:47:17 evaleev warning^: '/*' within block comment [-Wcomment]./common.h :131:1/* in G94 and also fixed restarting so that if you have different wavefuntions,: ^warning : '/*' within block comment [-Wcomment]./common.h: 105:1: /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).warning : ^ '/*' within block comment [-Wcomment]./common.h :132:1/* everything works. Also if you specify no DOCC and SOCC and restart, if the: warning^: '/*' within block comment [-Wcomment]./common.h :/*106: 1^: ./common.hwarning:: 133'/*' within block comment [-Wcomment]: 1: warning/* wavefunctions are different, it will guess again.: ^'/*' within block comment [-Wcomment] ./common.h:107/* Revision 1.5 1999/08/17 19:04:13 evaleev: 1^: ./common.hwarning: :134'/*' within block comment [-Wcomment]: 1/*: ^warning: '/*' within block comment [-Wcomment]./common.h :108:1:/* Changed the default symmetric orthogonalization to the canonical warning^: '/*' within block comment [-Wcomment]./common.h :135:/* Revision 1.8 1999/11/02 23:55:55 localpsi1 :^ warning: ./common.h'/*' within block comment [-Wcomment]:109 :1: /* orthogonalization. Now, if near-linear dependencies in the basis are found,warning : ^'/*' within block comment [-Wcomment] ./common.h:136:/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.1 :^ warning./common.h:: 110'/*' within block comment [-Wcomment] :1: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning: '/*' within block comment [-Wcomment]^ /*./common.h: 137^: 1./common.h:: 111warning:1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ '/*' 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] /* ^ /* 1. Added the capability to do UHF. All of the features available with the./common.h: 133:1^: warning./common.h: :'/*' within block comment [-Wcomment]112 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev/* other refrences have been added for UHF. ^ ^ ./common.h:113./common.h::1:134 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Changed the default symmetric orthogonalization to the canonical: 114^: 1./common.h:: 135warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h/* orthogonalization. Now, if near-linear dependencies in the basis are found,:115 :^1 :./common.h: 136warning:: 1'/*' within block comment [-Wcomment]: warning: In file included from '/*' within block comment [-Wcomment]form_vec.cc :/* map) This entailed adding a pointer array right after the header in the SCF61 : ^ ./common.h:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be./common.h10: 116:^: 11:./common.h: :137 warningwarning:: : 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: warning: /* Revision 1.16 2004/05/03 04:32:40 crawdad'/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation.^ ^./common.h :/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no11./common.h: :1^117: : 1./common.hwarning::: 138'/*' within block comment [-Wcomment]warning: : 1'/*' within block comment [-Wcomment]: warning: /* Major mods based on merge with stable psi-3-2-1 release. Note that this'/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are^ ^ ./common.h:./common.h:12/* longer a square matrix. Had to rework some routines in libfile30, and add some.:118 1:^:1: warning./common.h:warning: : 139'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: 1: /* incorporated in this code. warning^/* version has not been fully tested and some scf-optn test cases do not run: '/*' within block comment [-Wcomment]^ ./common.h :119./common.h::113::/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT 1 :warning^ : warning'/*' within block comment [-Wcomment]./common.h: :'/*' within block comment [-Wcomment]140/* :^1: ./common.h:/* correctly beccause of changes in mid-March 2004 to optking.warning 120: :^'/*' within block comment [-Wcomment]1 :./common.h :warning14: :1'/*' within block comment [-Wcomment]/* and a whole bunch of other codes has to be fixed to work with such basis sets. : ^warning : ./common.h'/*' within block comment [-Wcomment]:141/* 3. Updated and fixed all of the problems associated with my previous : /* -TDC1^ : ^ ./common.h warning:: 121./common.h::'/*' within block comment [-Wcomment] 151::/*1 :^warning : '/*' within block comment [-Wcomment]warning./common.h: :'/*' within block comment [-Wcomment]142 :1/* :/* guessing code. The code no longer uses OPENTYPE to specify the type of^ warning : ^./common.h'/*' within block comment [-Wcomment] : 16./common.h::1122::/* Revision 1.4 1999/08/11 19:24:53 evaleev 1 warning:^: '/*' within block comment [-Wcomment]warning./common.h : :'/*' within block comment [-Wcomment]143 :1/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev : ^ warning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: ./common.h'/*' within block comment [-Wcomment]^: 17 :./common.h:1123:: warning1: :/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.'/*' within block comment [-Wcomment] warning^: '/*' within block comment [-Wcomment]./common.h :144/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: 1:^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet warning./common.h: :^18 :./common.h1::124 :warning1: :/* 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:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]67:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown/* AO basis, to avoid difficulties of transforming between MO and AO bases ^^ ./common.h./common.h/* Revision 1.3 1999/08/11 18:39:03 evaleev:: 6819^::1 1:: warning ./common.h: :warning'/*' within block comment [-Wcomment]: 146 '/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:./common.h/* Added some checks on the lowest eigenvalue of the overlap matrix.: 2069^:: 11:: ./common.h :warningwarning147: :: 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : /* warning^: '/*' within block comment [-Wcomment] ./common.h:21/*:1 ^: warning: '/*' within block comment [-Wcomment] ./common.h:148:1: warning: /* end the calculation as well as do the consistency check on the integrated'/*' within block comment [-Wcomment] ^ ./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: 70^: 1: warning./common.h/* Revision 1.2 1999/07/24 18:13:49 crawdad: : '/*' within block comment [-Wcomment]^22 : 1: warning./common.h: /* density.: '/*' within block comment [-Wcomment]149^: 1: warning./common.h:: 71'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. warning^: '/*' within block comment [-Wcomment] ./common.h/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.: 23^: 1: warning: ./common.h/* Revision 1.5 2000/07/10 18:03:30 sbrown: '/*' within block comment [-Wcomment]150 ^: 1: warning./common.h:: 73'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: /* The backtransformation of the DIIS error vectors to the AO basis was notwarning ^: /* Enabling cscf to send over just the occupied SCF eigenvector for DFT '/*' within block comment [-Wcomment]^ ./common.h./common.h/*:: 2474^:: 11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* mathematically right./* calculations. Only done for the RHF case. ^^ ./common.h./common.h::7525::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* -TDC and EFV ^^ ./common.h:./common.h76::261::1 : warning: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* /* Revision 1.4 2000/06/22 22:14:58 evaleev^ ^ ./common.h:./common.h27::771:1: : warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).: 1^: ./common.hwarning:: '/*' within block comment [-Wcomment]78 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:./common.h:2980::11: :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* to the library have also been properly removed. The current version82 :1^: warning: '/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems./* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^^ ./common.h./common.h::8331::11: :warning : warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: 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] '/*' 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:33:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev /* Revision 1.7 1999/11/02 18:10:12 evaleev^ ^ ./common.h./common.h::34128::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1/* Revision 1.6 1999/10/22 19:47:17 evaleev: ^warning : '/*' within block comment [-Wcomment] ./common.h:131:1/*: ^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:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134/* -TDC: 1^: warning: ./common.h'/*' within block comment [-Wcomment]:39 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad:1 :^ warning: '/*' within block comment [-Wcomment] ./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/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ^ ./common.h:43:1./common.h:: warning136: :'/*' within block comment [-Wcomment]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: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning : ^'/*' within block comment [-Wcomment] ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no warning: ^'/*' within block comment [-Wcomment] /*./common.h :^138 :1:./common.h :warning48: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: 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]/* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ /* ^./common.h :141./common.h:1::54 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1:/* Revision 1.4 1999/08/11 19:24:53 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ '/*' within block comment [-Wcomment]./common.h:59:1 : warning: '/*' within block comment [-Wcomment] /* 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 1.6 2002/12/06 15:50:32 crawdad ^ /* Revision 1.2 1999/07/24 18:13:49 crawdad/* assigned to something else so I changed all references of it to scf_conv. ^ ^ ./common.h:./common.hrdone.cc149::10:601::1::1 :warningwarning : : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ./common.h^: /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as62 :1:^ ./common.h warning:: 150'/*' within block comment [-Wcomment]: 1rdone.cc:: 11warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: /* Added Unrestricted Kohn-Sham DFT.'/*' within block comment [-Wcomment] ^ /* ./common.h^: 63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: /* necessary. This is new for the PSI3 execution driver.'/*' within block comment [-Wcomment] ^ rdone.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev rdone.cc^: 14:1: ./common.hwarning:: 65'/*' within block comment [-Wcomment]: 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] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: /* Finish changes to use new include paths for libraries.'/*' within block comment [-Wcomment] ^ /* rdone.cc^: 16:1./common.h:: 67warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/06 22:44:41 sherrill ^ rdone.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1:/* Add new keyword orthog_only = true to just orthogonalize orbitals and do warning: ^'/*' within block comment [-Wcomment] 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] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ /* Revision 1.3 2001/06/21 21:00:37 crawdad./common.h :^71 :1: rdone.ccwarning:: '/*' within block comment [-Wcomment]22 :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: /* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only'/*' within block comment [-Wcomment] ^ rdone.cc:23:1: 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] /* read and write one-electron quantities and to more explicitly use the libpsio ^ rdone.cc:24:1: 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] ./common.h/* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ :138:1:./common.h :warning100: :1'/*' within block comment [-Wcomment]: 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: In file included from warning: packit_c.cc'/*' within block comment [-Wcomment]: 68: ./common.h:10:1: 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: /* Revision 1.16 2004/05/03 04:32:40 crawdad'/*' within block comment [-Wcomment] ^ /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:11./common.h::1105:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this /* everything works. Also if you specify no DOCC and SOCC and restart, if the^ ^ ./common.h:12./common.h::1106:: 1warning:: '/*' within block comment [-Wcomment]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]/* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ /* version has not been fully tested and some scf-optn test cases do not run ./common.h^: 108:1:./common.h :warning13: :'/*' within block comment [-Wcomment]1 : /* Revision 1.3 1999/08/11 18:39:03 evaleevwarning: '/*' within block comment [-Wcomment]^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:/* Added some checks on the lowest eigenvalue of the overlap matrix.1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* ^./common.h :15./common.h::1148:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 16:1: ./common.hwarning: :'/*' within block comment [-Wcomment]110 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1/* Revision 1.2 1999/07/24 18:13:49 crawdad: ^warning : '/*' within block comment [-Wcomment] ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.112 :1^: warning: '/*' within block comment [-Wcomment] ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:18/*/* other refrences have been added for UHF.: 1 ^:^ warning: '/*' within block comment [-Wcomment]./common.h :113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* 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] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1/* incorporated in this code.: ^warning : '/*' within block comment [-Wcomment] ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet warning^: '/*' within block comment [-Wcomment] ./common.h:124:1: warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ /* Revision 1.14 2002/12/22 17:01:14 evaleev ^./common.h :125:./common.h1::34 :warning1: : '/*' within block comment [-Wcomment]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:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.1: ^warning : '/*' within block comment [-Wcomment] ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:/* Direct SCF improved37 :^1: warning: ./common.h'/*' within block comment [-Wcomment]: 129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ /* -TDC./common.h :^131 :1:./common.h :warning39: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad132 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]41 :1: warning/*: '/*' within block comment [-Wcomment] ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ /* -TDC ^./common.h :134:./common.h1::43: 1warning:: '/*' within block comment [-Wcomment]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 /* Changed the default symmetric orthogonalization to the canonical^ ^ ./common.h./common.h::45135::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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]/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ /* ./common.h^ :136:./common.h1::48 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: 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] /* 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 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]/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ /*./common.h :^139 :1:./common.h :54warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: 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] /* 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: /* Revision 1.9 2001/01/04 14:13:34 sbrown'/*' within block comment [-Wcomment] ^ /*./common.h :^ 58:1./common.h:: 142warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: 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] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: /* 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] '/*' within block comment [-Wcomment] /* ^ /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:./common.h145::631::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning/* Revision 1.7 2000/10/13 19:51:19 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* 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: /* Added portions to separate out the correlation and exchange energy at thewarning : ^'/*' within block comment [-Wcomment] /*./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] /* ^ '/*' within block comment [-Wcomment]/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ /* ^ ./common.h:84:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ /* but avoids problems when accuracy is switched and we have to wipe out density./common.h :^66 :1: warning./common.h: :'/*' within block comment [-Wcomment]86 :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/* matrices. Also added error message and exit if direct rohf singlet is:68 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny /* Added portions to separate out the correlation and exchange energy at the^ ^ ./common.h:89:1./common.h:: warning69: :'/*' within block comment [-Wcomment]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: /* end the calculation as well as do the consistency check on the integrated'/*' within block comment [-Wcomment] ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^/* Increased the MAX_BASIS and MAXIOFF to 4096 ^./common.h :72:1:./common.h :warning92: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: 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] /* calculations. Only done for the RHF case. /*^ ^ ./common.h./common.h::7599::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* 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] /* Modifications for KS DFT. 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:/* Revision 1.3 2000/06/02 13:32:14 kenny104: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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] /* 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: 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] /* 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/* 1. Added the capability to do UHF. All of the features available with the: ^warning : '/*' within block comment [-Wcomment] ./common.h:112:1: 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] /* 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] /* 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/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a:92 :1^: warning: '/*' within block comment [-Wcomment] ./common.h:115:1/* :^ 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: 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] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ /* Functions were added to libfile30 to account for this and they are./common.h :^100 :1: ./common.hwarning:: 118'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h/* incorporated in this code.: 101^: 1: warning./common.h: :'/*' within block comment [-Wcomment] 119:1: warning/*: ^'/*' within block comment [-Wcomment] ./common.h:102/*: 1^: warning: '/*' within block comment [-Wcomment]./common.h :120:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 126:1: ./common.hwarning:: 110'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment]/* ^ ./common.h/*: 127^: 1: ./common.hwarning: :'/*' within block comment [-Wcomment]111 :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/* 1. Added the capability to do UHF. All of the features available with the ^^ ./common.h./common.h::112129::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.6 1999/10/22 19:47:17 evaleev ./common.h^: 114:1: ./common.hwarning:: 131:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)./* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^^ ./common.h:./common.h132::1151:: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: 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: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning: '/*' within block comment [-Wcomment]^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* /* ROHF calculation) This code was moved to occ_fun.c. The code can also^ ^ ./common.h:142:./common.h1::125 :warning1: :'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' 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:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.128 :^1: warning: '/*' within block comment [-Wcomment] ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1:/* Direct SCF improved warning^: '/*' within block comment [-Wcomment] ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: 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 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: 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]/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ /* ^ ./common.h:132./common.h:1::148 :warning1:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h/* Changed the default symmetric orthogonalization to the canonical: 150:^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 135:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: 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] 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.cc:217:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis.cc:217:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis.cc:217:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == diis.cc:280:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis.cc:280:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis.cc:280:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == /* 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 ^ dmat.cc:89:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ dmat.cc:89:13: note: place parentheses around the assignment to silence this warning In file included from if (nn=s->num_so) { 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:dmat.cc13:1::89 :warning13: :'/*' within block comment [-Wcomment] note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc: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) { ^ == 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) { ^ ( ) formgc.ccecalc.cc::116105::1112:: notewarning: : use '==' to turn this assignment into an equality comparisonusing the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ^ == 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) { ^ == cscf.cc:270:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] 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(); ^ ( ) 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) { ^ == dmat_2.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) { ^ == 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) ^ == 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/<>/include -I/<>/src/lib -I../../../src/lib -c rdtwo.cc -o rdtwo.o In file included from rdone.cc:56: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* 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: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) { ^ == packit_c.cc:109:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_c.cc:109:15: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) packit_c.cc:109:15: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == packit_c.cc: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) { ^ == 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) { ^ == 159 warnings generated. init_scf.cc:254:14: warning: format specifies type 'unsigned int' but the argument has type 'unsigned long' [-Wformat] pass,maxbuf*opconst*sizeof(double)); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c rotate_vector.cc -o rotate_vector.o init_scf.cc:259:5: warning: format specifies type 'unsigned int' but the argument has type 'unsigned long' [-Wformat] maxbuf*opconst*sizeof(double)); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 143 warnings generated. 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/<>/include -I/<>/src/lib -I../../../src/lib -c scf_input.cc -o scf_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/<>/include -I/<>/src/lib -I../../../src/lib -c scf_iter.cc -o scf_iter.o 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) { ^ == 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] 152 warnings generated. /* 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] /* ^ packit_o.ccrdtwo.cc:49::1:130 warning:: 15'/*' within block comment [-Wcomment]: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] /* Revision 1.5 1999/08/17 19:04:16 evaleev ^ rdtwo.cc:50:1: warning: '/*' within block comment [-Wcomment] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ /* 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] packit_o.cc:130/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: 15^: note: rdtwo.cc:place parentheses around the assignment to silence this warning56 :1: warning: '/*' within block comment [-Wcomment] if(nn=scf_info[k].num_so) { ^ ( ) /* 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] packit_o.cc:130:15: note: use '==' to turn this assignment into an equality comparison /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdtwo.cc:70:1: warning: '/*' within block comment [-Wcomment] if(nn=scf_info[k].num_so) { ^ == /* Added a version of CSCF that can work with CINTS. ^ rdtwo.cc:71:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ packit_o.cc:283:18: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_o.cc:283:18: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c scf_iter_2.cc -o scf_iter_2.o packit_o.cc:283:18: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == cleanup.cc:353:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:353:15: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:353:15: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.cc:395:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:395:15: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:395:15: 187note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == warnings generated. 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:594185 warnings generated. :19: note: place parentheses around the '&&' expression to silence this warning occj == 1.0 && occk == 2.0) ^ ( ) cleanup.cc:602:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (occj == 2.0 && occk || ~~~~~~~~~~~~^~~~~~~ ~~ cleanup.cc:602:19: note: place parentheses around the '&&' expression to silence this warning if (occj == 2.0 && occk || ^ ( ) cleanup.cc:603:19: warning: '&&' within '||' [-Wlogical-op-parentheses] occk == 2.0 && occj) ~~~~~~~~~~~~^~~~~~~ cleanup.cc:603:19: note: place parentheses around the '&&' expression to silence this warning occk == 2.0 && occj) ^ ( ) cleanup.cc:621:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:621:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) cleanup.cc:621:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == cleanup.cc:633:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ 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 ^ 155cleanup.cc: warning633s:12 generated. : 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) { ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c schmit.cc -o schmit.o 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] cleanup.cc:739:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] /* Revision 1.8 2000/07/10 18:03:34 sbrown ^ scf_iter.cc:30:1: warning: '/*' within block comment [-Wcomment] if (nn=s->num_so) { ~~^~~~~~~~~~ /* 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. cleanup.cc^ :739:scf_iter.cc12::32 :note1: :place parentheses around the assignment to silence this warning warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:33:1: warning: '/*' within block comment [-Wcomment] if (nn=s->num_so) { ^ ( ) /* 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 cleanup.cc^: 739:12scf_iter.cc:: 35:note1: : use '==' to turn this assignment into an equality comparisonwarning : '/*' within block comment [-Wcomment] /* calculations. ^ scf_iter.cc:36:1: if (nn=s->num_so) {warning : ^'/*' within block comment [-Wcomment] == /* ^ scf_iter.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/05 21:47:31 sbrown ^ scf_iter.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. ^ scf_iter.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/06/27 21:12:33 evaleev ^ scf_iter.cc:41:1: warning: '/*' within block comment [-Wcomment] /* . ^ scf_iter.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/27 21:08:11 evaleev ^ scf_iter.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Fixed a minor string manipulation problem in scf_input.c ^ scf_iter.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/26 19:04:12 sbrown ^ scf_iter.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ scf_iter.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:02 evaleev ^ scf_iter.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ scf_iter.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ scf_iter.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ scf_iter.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/04 19:24:31 localpsi ^ scf_iter.cc:56:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ scf_iter.cc:57:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ scf_iter.cc:58:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ scf_iter.cc:59:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ scf_iter.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/02 23:56:00 localpsi ^ scf_iter.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ scf_iter.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:64:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ scf_iter.cc:65:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ scf_iter.cc:66:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:67:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ scf_iter.cc:68:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ scf_iter.cc:69:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ scf_iter.cc:70:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ scf_iter.cc:71:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ scf_iter.cc:72:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:73:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ scf_iter.cc:74:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ scf_iter.cc:75:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ scf_iter.cc:76:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ scf_iter.cc:77:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ scf_iter.cc:78:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ scf_iter.cc:79:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:80:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/22 19:47:19 evaleev ^ scf_iter.cc:81:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ scf_iter.cc:82:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:83:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/11 17:03:18 evaleev ^ scf_iter.cc:84:1: warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ scf_iter.cc:85:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:17 evaleev ^ scf_iter.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ scf_iter.cc:88:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ scf_iter.cc:89:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ scf_iter.cc:90:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ scf_iter.cc:91:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ scf_iter.cc:92:1: warning: '/*' within block comment [-Wcomment] /* The program prints out a warning if near-linear dependencies are found. TRANSQT ^ scf_iter.cc:93:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes have to be fixed to work with such basis sets. ^ scf_iter.cc:94:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:95:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ scf_iter.cc:96:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ scf_iter.cc:97:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ cleanup.cc:875:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn = s->num_so){ ~~~^~~~~~~~~~~ cleanup.cc:875:11: note: place parentheses around the assignment to silence this warning if(nn = s->num_so){ ^ ( ) cleanup.cc:875:11: note: use '==' to turn this assignment into an equality comparison if(nn = s->num_so){ ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c sdot.cc -o sdot.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c shalf.cc -o shalf.o 190 warnings generated. 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/<>/include -I/<>/src/lib -I../../../src/lib -c check_rot.cc -o check_rot.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c phases.cc -o phases.o 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] /* 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_input.cc:7: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:18 evaleev ^ sdot.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ sdot.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ sdot.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ sdot.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ sdot.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ sdot.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ sdot.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ sdot.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ sdot.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ sdot.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from rotate_vector.cc:25: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* 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_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 ^ 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 156^ warnings generated. ./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/<>/include -I/<>/src/lib -I../../../src/lib -c guess.cc -o guess.o schmit.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ schmit.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ schmit.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev ^ schmit.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ schmit.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:18 evaleev ^ schmit.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ schmit.cc:19:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ schmit.cc:20:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ schmit.cc:21:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ schmit.cc:22:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ schmit.cc:23:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ schmit.cc:24:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ schmit.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ schmit.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ schmit.cc:28:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ schmit.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ 188 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c sortev.cc -o sortev.o shalf.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2004/05/03 04:32:40 crawdad ^ shalf.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ shalf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ shalf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ shalf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.4 2004/04/21 15:45:07 evaleev ^ shalf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ shalf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ shalf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ shalf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.3 2004/04/10 19:41:32 crawdad ^ shalf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ shalf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ shalf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ shalf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ shalf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.2 2004/04/09 00:16:29 evaleev ^ shalf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Added messages explaining why DGETRF and DGETRI most likely fail. ^ shalf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.1 2004/04/06 21:29:05 crawdad ^ shalf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ shalf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ shalf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ shalf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ shalf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/11/24 22:52:17 crawdad ^ shalf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ shalf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad ^ shalf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ shalf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ shalf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ shalf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ shalf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ shalf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:18 evaleev ^ shalf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ shalf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ shalf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ shalf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ shalf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ shalf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ shalf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ shalf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 18:39:03 evaleev ^ shalf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ shalf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ shalf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ shalf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 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:36In 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 ^ :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this : '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1:^ ./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: 1warning: '/*' 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] /* ^178 warnings generated. ./common.h:44:1:: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. 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] In file included from phases.cc:9: ./common.h:10:1: 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 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* 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/* 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: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: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] ./common.h:/* 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.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] ./common.h/* 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] 63:1/* 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] warning/* 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: '/*' 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:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] ^/* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] ./common.h/* 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] 69/* Finish changes to use new include paths for libraries.: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: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: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] ^ ./common.h/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./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] 53:1/* 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,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:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density^ ./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: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: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:In file included from 1: scf_iter_2.ccwarning:: 36'/*' within block comment [-Wcomment]: ./common.h:10:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: /* correctly beccause of changes in mid-March 2004 to optking.warning : ^'/*' within block comment [-Wcomment] ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: 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]/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ /* ^ ./common.h:./common.h19::190:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1:/* Revision 1.2 2000/03/28 15:45:31 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:91:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 21:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad./common.h :^92 :1: ./common.hwarning:: 22'/*' within block comment [-Wcomment]: 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 ^ /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ./common.h:^97 :1: warning./common.h: :'/*' within block comment [-Wcomment] 23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^./common.h :24:1./common.h:: 98warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* 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 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: 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] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: 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] /* 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 G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.13 2002/11/24 22:52:17 crawdad108 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]37 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109/* Merging the gbye-file30 branch into the main trunk.:1 :^ warning: '/*' within block comment [-Wcomment] ./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] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:111:1./common.h:: 41warning: :'/*' 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]/* 1. Added the capability to do UHF. All of the features available with the ^ /* ^./common.h :112./common.h::144:: 1warning:: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad^ ^ ./common.h:./common.h113::145:: 1warning:: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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]/* 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] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h/* Finish changes to use new include paths for libraries.:116 :^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: /* section of file30 that pointed to all of the data for the SCF caclulation.warning : '/*' within block comment [-Wcomment]^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: 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] /* 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c occ_fun.cc -o occ_fun.o /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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^ :14./common.h::161:: 1warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown/* ^^ ./common.h:16:./common.h1::62 :warning: 1'/*' within block comment [-Wcomment]: 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] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ /* ^./common.h :17./common.h::164: :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1/* Revision 1.7 2000/10/13 19:51:19 evaleev: ^warning : '/*' within block comment [-Wcomment] ./common.h:65:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 127:1: warning/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: '/*' within block comment [-Wcomment]^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^/* AO basis, to avoid difficulties of transforming between MO and AO bases/* Direct SCF improved ^^ ./common.h./common.h::66./common.h129:::1119::: 1warning : :warning '/*' within block comment [-Wcomment]: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* ^ /* ^./common.h :130:./common.h1::67 :warning1:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning/* Revision 1.6 1999/10/22 19:47:17 evaleev/* Revision 1.6 2000/08/23 17:15:16 sbrown: '/*' within block comment [-Wcomment]^^ ./common.h./common.h:131::681::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1/* Added portions to separate out the correlation and exchange energy at the: warning^: '/*' within block comment [-Wcomment] ./common.h:/*69 :^ 1: ./common.hwarning:: 133'/*' within block comment [-Wcomment]: 1/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: ^ warning: '/*' within block comment [-Wcomment] ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: /* end the calculation as well as do the consistency check on the integrated'/*' within block comment [-Wcomment] ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: /* density.warning : ^ '/*' within block comment [-Wcomment] ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment]/* mathematically right. ^ /* Changed the default symmetric orthogonalization to the canonical ./common.h^: 25:1: ./common.hwarning:: 135:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26/* Revision 1.5 2000/07/10 18:03:30 sbrown: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:73:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1:/* Revision 1.15 2003/08/17 22:57:37 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:28:1: warning: /* Enabling cscf to send over just the occupied SCF eigenvector for DFT'/*' within block comment [-Wcomment] ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^./common.h :75:1/* Removing libfile30 from the repository. I believe that all code reference./common.h :^: warning137: :'/*' within block comment [-Wcomment]./common.h1 ::29 :warning/*: 1 '/*' within block comment [-Wcomment]:^ 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: /* to the library have also been properly removed. The current version'/*' within block comment [-Wcomment] ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^./common.h :30:1./common.h:: 138:warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: /* longer a square matrix. Had to rework some routines in libfile30, and add some.warning: '/*' within block comment [-Wcomment]^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:/* Revision 1.14 2002/12/22 17:01:14 evaleev78 :^1 : warning: ./common.h:'/*' within block comment [-Wcomment]34 :1: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 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] /* ^ /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop../common.h :82^:1 : warning: '/*' within block comment [-Wcomment]./common.h :35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* and a whole bunch of other codes has to be fixed to work with such basis sets.: 36^: 1: ./common.hwarning:: 141'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1:/* Revision 1.13 2002/11/24 22:52:17 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:38:1./common.h:: warning84: :'/*' within block comment [-Wcomment]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] /* 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density /* -TDC^ ^ ./common.h./common.h::43:861::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix./* ^^ ./common.h./common.h::44147::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^./common.h :87:1:./common.h :warning45: :1/* Revision 1.2 1999/07/24 18:13:49 crawdad'/*' within block comment [-Wcomment]: ^warning : '/*' within block comment [-Wcomment] ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:/* -TDC1 :^ warning: '/*' within block comment [-Wcomment]./common.h :47:1/*:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. warning^: ^ '/*' within block comment [-Wcomment] ./common.h:90./common.h:/*1:: 150^ :warning1: ./common.h:'/*' within block comment [-Wcomment] :warning 48: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: 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/* Finish changes to use new include paths for libraries.: 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 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: 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 /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)^ ^ ./common.h:53:./common.h1:: 98warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* ^ /*./common.h :^54 :1:./common.h :warning99: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' 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] /* Modified cscf to use libpsio to store supermatrix files. ^ /* that contains my psi files. ^ ./common.h:56:./common.h1:: 101warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ /* ./common.h^: 57:1./common.h:: 102warning: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h/* Revision 1.9 1999/11/04 19:24:28 localpsi: 58:^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 103:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: 59^: 1: warning: ./common.h'/*' within block comment [-Wcomment] :104:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h/* in G94 and also fixed restarting so that if you have different wavefuntions,: 60:^1 : warning: '/*' within block comment [-Wcomment]./common.h :105:1:/* 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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] /* 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 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^./common.h :66:1:./common.h warning:: 110'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:/*67 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 111:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ /* other refrences have been added for UHF../common.h :^69 :1: warning./common.h: :'/*' within block comment [-Wcomment]113 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:/* density.115 :1^: warning./common.h: :'/*' within block comment [-Wcomment]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/* map) This entailed adding a pointer array right after the header in the SCF: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: 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] /* 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] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:/* incorporated in this code.77: 1^: warning: '/*' within block comment [-Wcomment]./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] /* Modifications for KS DFT. 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] /* ^ /* guessing code. The code no longer uses OPENTYPE to specify the type of./common.h :^ 79:1: ./common.hwarning:: 122'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ /* occupation. The keword REFERENCE and MULTP can now be used to indicate any./common.h: 82^: 1: warning./common.h: :'/*' within block comment [-Wcomment] 123:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet^ ^ ./common.h:83./common.h::1124:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of /* ROHF calculation) This code was moved to occ_fun.c. The code can also^ ^ ./common.h:84./common.h::1125:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/* guess at any multplicity in a highspin case, provided enough electrons. ^^ ./common.h./common.h::85126::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: 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] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h/* Revision 1.6 1999/10/22 19:47:17 evaleev:87 :^1 : warning: ./common.h'/*' within block comment [-Wcomment] :131:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).:89 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :132:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:90:1/*: warning^: '/*' within block comment [-Wcomment] ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:/* Revision 1.5 1999/08/17 19:04:13 evaleev1: ^warning : '/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning/* Changed the default symmetric orthogonalization to the canonical: '/*' within block comment [-Wcomment] ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no'/*' within block comment [-Wcomment] ^ ./common.h:138:1: 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: '/*' within block comment [-Wcomment]^ ./common.h:104:1: 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: /* in G94 and also fixed restarting so that if you have different wavefuntions,warning : ^'/*' within block comment [-Wcomment] ./common.h:/*105: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: 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:./common.h144::1081:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: 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] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^/* ^ ./common.h./common.h::147111::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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/* 1. Added the capability to do UHF. All of the features available with the: '/*' within block comment [-Wcomment]^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^./common.h :114:1:./common.h :warning: 150'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ ^ ./common.h: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:12:196 warnings generated. 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:g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c init_uhf.cc -o init_uhf.o 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.hIn file included from shalf.cc:71: :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] ./common.h/* 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.: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 ^ ./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] :75/* 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 bases1 ^ ./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] warning: /* 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'/*' within block comment [-Wcomment] ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: 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 ^ ./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] 76/* 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] 1/* 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] rdtwo.cc:162:18: warning: '&&' within '||' [-Wlogical-op-parentheses] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ /* 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] warning: /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: 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. /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warningrdtwo.cc: '/*' within block comment [-Wcomment]: 162:18: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { /* Modifications for KS DFT. 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 ( ) rdtwo.cc:162:46: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ ^ ./common.h:83:1: warning: rdtwo.cc'/*' within block comment [-Wcomment] :/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of162:46: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) ^ ./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 ^ rdtwo.cc./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 4096:220:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ ^ ./common.h:92rdtwo.cc:220:18: note: place parentheses around the '&&' expression to silence this warning :1: if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) rdtwo.cc:220:46: warning: '&&' within '||' [-Wlogical-op-parentheses] warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ : '/*' within block comment [-Wcomment] rdtwo.cc:220:46: note: place parentheses around the '&&' expression to silence this warning /* if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) ^ ./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:In file included from guess.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] 1: /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking./* guess at any multplicity in a highspin case, provided enough electrons. ^ ./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: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] ./common.h:/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] 18:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] 1: /* 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] 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 /* 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: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: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: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: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: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: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: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: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: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./common.h::144:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* /* Minor fixes related to libchkpt conversion.^ ^ ./common.h:67./common.h::146:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: /* density.warning : ^ '/*' within block comment [-Wcomment] ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: 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 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: 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] /* 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 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)./* ^^ ./common.h:./common.h61::178:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Added Unrestricted Kohn-Sham DFT. ^ /* ^ ./common.h:63./common.h::182: :warning1: : '/*' within block comment [-Wcomment]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: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few globalwarning : ^'/*' within block comment [-Wcomment] ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.1 :^ warning : '/*' within block comment [-Wcomment] ./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/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^^ ./common.h:./common.h68::851::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the /* but avoids problems when accuracy is switched and we have to wipe out density^ ^ ./common.h:./common.h69::861::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^/* end the calculation as well as do the consistency check on the integrated ^ ./common.h:87./common.h::1:70 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /*/* attempted since it doesn't work. ^ ^ ./common.h:./common.h72::881::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1:/* Revision 1.5 2000/07/10 18:03:30 sbrown warning : ^'/*' within block comment [-Wcomment] ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: 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] /* 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 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Modifications for KS DFT. 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] /* that contains my psi files./* ^^ ./common.h./common.h::79101::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* /* Revision 1.9 1999/11/04 19:24:28 localpsi^ ^ ./common.h:81./common.h::1103:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: '/*' within block comment [-Wcomment] ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of warning^: '/*' within block comment [-Wcomment] ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: '/*' within block comment [-Wcomment]^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: 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] /* 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/* attempted since it doesn't work.: 1:^ warning: '/*' within block comment [-Wcomment] ./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] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: 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] /* 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] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:/* Revision 1.10 1999/11/11 21:15:13 localpsi1 :^ warning: '/*' within block comment [-Wcomment]./common.h :97:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)./common.h :^ 116:1:./common.h :warning98: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' 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: /* Functions were added to libfile30 to account for this and they are'/*' within block comment [-Wcomment] ^ ./common.h/*: 118^: 1: ./common.hwarning:: 102'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.9 1999/11/04 19:24:28 localpsi./common.h :^120 :1: ./common.hwarning:: 103'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: '/*' within block comment [-Wcomment]^ ./common.h:104:1: 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ /* wavefunctions are different, it will guess again. ./common.h^:124 :1: ./common.hwarning:: 107'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also/* Revision 1.8 1999/11/02 23:55:55 localpsi ^^ ./common.h./common.h:125::1091::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: warning^: '/*' within block comment [-Wcomment] ./common.h/* :^110 :1./common.h:: 127:warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: 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 ^ /* 1. Added the capability to do UHF. All of the features available with the ./common.h^: 129:1:./common.h :warning112: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: /* Revision 1.6 1999/10/22 19:47:17 evaleev'/*' within block comment [-Wcomment] ^ ./common.h/*: 131^: 1: ./common.hwarning:: 114'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /*/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^^ ./common.h:133./common.h::1:115 :1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' 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] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* incorporated in this code. ^./common.h :137:./common.h1::119 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning/* guessing code. The code no longer uses OPENTYPE to specify the type of: '/*' within block comment [-Wcomment]^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:140:./common.h1::123 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^^ ./common.h:./common.h141::1241:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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:/* ROHF calculation) This code was moved to occ_fun.c. The code can also warning : ^'/*' within block comment [-Wcomment] ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.warning : ^'/*' within block comment [-Wcomment] ./common.h:/*144 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 127:1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1:/* Revision 1.3 1999/08/11 18:39:03 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:146:1: 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] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.6 1999/10/22 19:47:17 evaleev: 148^: 1: ./common.hwarning:: 131'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1/* -Daniel: ^warning : '/*' within block comment [-Wcomment]./common.h :151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 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) { ^ == In file included from sortev.cc:14: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] rotate_vector.cc:68:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] if (nn=s->num_so) { ~~^~~~~~~~~~ /* 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] rotate_vector.cc:68:16: note: place parentheses around the assignment to silence this warning /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ if (nn=s->num_so) {./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] rotate_vector.cc:68:16: note: use '==' to turn this assignment into an equality comparison /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1 if (nn=s->num_so) {: 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] rotate_vector.cc/* other refrences have been added for UHF. :^82 :12: ./common.hwarning:: 113:using the result of an assignment as a condition without parentheses [-Wparentheses]1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] if(nn=s->num_so) { ~~^~~~~~~~~~ /* 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] rotate_vector.cc:82:12: note: place parentheses around the assignment to silence this warning /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: if(nn=s->num_so) { 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] rotate_vector.cc:82:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == /* 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) { 182 warnings generated. ~~^~~~~~~~~~ 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) ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c cmatsplit.cc -o cmatsplit.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/<>/include -I/<>/src/lib -I../../../src/lib -c dmatuhf.cc -o dmatuhf.o In file included from init_uhf.cc:15: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ phases.cc:48:./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:71: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. : warning: using the result of an assignment as a condition without parentheses [-Wparentheses] ^ ./common.h:23:1: warning: if(nn=s->num_so) { ~~^~~~~~~~~~ '/*' 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: phases.cc:48:7: note: place parentheses around the assignment to silence this warning warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad if(nn=s->num_so) { ^ ( ) ^ ./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:30:1phases.cc:48:7: note: use '==' to turn this assignment into an equality comparison : scf_iter_2.cc:81:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] warning: if (nn=s->num_so) { ~~^~~~~~~~~~ '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31 if(nn=s->num_so) { ^ == :1: warning: '/*' within block comment [-Wcomment]scf_iter_2.cc:81:10: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { /* -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: phases.cc:59:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) {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 ^ phases.cc./common.h:45:1: warning: '/*' within block comment [-Wcomment] :59/* 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:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) ^ phases.cc./common.h:49:1: warning: '/*' within block comment [-Wcomment] :59:/* 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] 7/* 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 note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == ^ ./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] phases.cc/* 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.100:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ ^ ./common.h:phases.cc:100:9: note: place parentheses around the assignment to silence this warning 60 if(nn=s->num_so) { ^ ( ) :1:phases.cc 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] 100/* 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] 9: note/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warningphases.cc: '/*' within block comment [-Wcomment] :/* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] 117:12/* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] : warning/* end the calculation as well as do the consistency check on the integrated: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ^ ./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. ^ phases.cc:117:12: note: place parentheses around the assignment to silence this warning ./common.h if(nn=s->num_so) { ^ ( ) :75:phases.cc1: 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] 117:12: note: use '==' to turn this assignment into an equality comparison/* Modifications for KS DFT. 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 if(nn=s->num_so) { ^ == ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:phases.cc81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] :130:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] 12: /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] warning: using the result of an assignment as a condition without parentheses [-Wparentheses]/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, if(nn=s->num_so) { ~~^~~~~~~~~~ ^ phases.cc./common.h:85:1: warning: '/*' within block comment [-Wcomment] :130:12/* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] : note/* 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] place parentheses around the assignment to silence this warning/* 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 if(nn=s->num_so) { ^ ( ) ^ phases.cc./common.h:97:1: warning: '/*' within block comment [-Wcomment] :130:12/* 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] : note/* 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.: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ ./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: warningphases.cc:183:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] : if(nn=s->num_so) { ~~^~~~~~~~~~ '/*' within block comment [-Wcomment] /* phases.cc:183:7: note: place parentheses around the assignment to silence this warning ^ if(nn=s->num_so) { ^ ( ) ./common.hphases.cc:183:7: note: use '==' to turn this assignment into an equality comparison : if(nn=s->num_so) { ^ == 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:scf_iter_2.cc:81:10: note: use '==' to turn this assignment into an equality comparison 130 if (nn=s->num_so) { ^ == :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] /*scf_iter_2.cc:113:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ ^ ./common.hscf_iter_2.cc:113:12: note: place parentheses around the assignment to silence this warning : if(nn=s->num_so) { ^ ( ) 133:1:scf_iter_2.cc:113:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] scf_iter_2.cc:135:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) {/* 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] scf_iter_2.cc/* 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 135:13: note: place parentheses around the assignment to silence this warning ^ if (nn=s->num_so) { ./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_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) { ^ == 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] scf_iter_2.cc/* 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] /* ^ :176:46: warning: '&&' within '||' [-Wlogical-op-parentheses] if(!newci || fabs(ci1old-ci1) < ciconv && iter) goto L2; ~~ ~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~ scf_iter_2.cc:176:46: note: place parentheses around the '&&' expression to silence this warning if(!newci || fabs(ci1old-ci1) < ciconv && iter) goto L2; ^ ( ) scf_iter_2.cc:186:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:186:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:186:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:201:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] 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 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) { ^ ( ) ./common.hscf_iter_2.cc:201:16: note: use '==' to turn this assignment into an equality comparison : if (nn=s->num_so) { ^ == 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] scf_iter_2.cc:275:17: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn = s->num_so) { ~~~^~~~~~~~~~~ /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev scf_iter_2.cc^:275:17: note: place parentheses around the assignment to silence this warning if (nn = s->num_so) { ^ ( ) ./common.h:scf_iter_2.cc:275:17: note: use '==' to turn this assignment into an equality comparison 17 if (nn = s->num_so) { ^ == :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] scf_iter_2.cc:294:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ /* AO basis, to avoid difficulties of transforming between MO and AO bases 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./common.h:294:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) {: ^ == 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] 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) { ^ == /* Modifications for KS DFT. 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: scf_iter_2.cc'/*' 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] /* ^ 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) { ^ == :443:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) ~~^~~~~~~~~~ scf_iter_2.cc:443:14: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) ^ ( ) scf_iter_2.cc:443:14: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) ^ == schmit.cc:52:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ schmit.cc:52:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) schmit.cc:52:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == 151 warnings generated. In file included from cmatsplit.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c findit_uhf.cc -o findit_uhf.o ./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] /* ^ guess.cc:160:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn = s->num_so) { ~~~^~~~~~~~~~~ guess.cc:160:11: note: place parentheses around the assignment to silence this warning if (nn = s->num_so) { ^ ( ) guess.cc:160:11: note: use '==' to turn this assignment into an equality comparison if (nn = s->num_so) { ^ == 139 warnings generated. sortev.cc:44:16: warning: '&&' within '||' [-Wlogical-op-parentheses] if(iter != 0 && iopen !=1 || converged) ~~~~~~~~~~^~~~~~~~~~~~ ~~ sortev.cc:44:16: note: place parentheses around the '&&' expression to silence this warning if(iter != 0 && iopen !=1 || converged) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c uhf_iter.cc -o uhf_iter.o 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]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/* ^ ./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 ^ 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] ./common.h:/* map) This entailed adding a pointer array right after the header in the SCF ^ findit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] 49:/* section of file30 that pointed to all of the data for the SCF caclulation. ^ findit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] 1:/* 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 previouswarning ^ findit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] : /* guessing code. The code no longer uses OPENTYPE to specify the type of'/*' within block comment [-Wcomment] ^ 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] /* Finish changes to use new include paths for libraries./* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ findit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ findit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] ^/* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ findit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ findit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ findit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h: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:103:1uhf_iter.cc:12:1: warning: '/*' within block comment [-Wcomment] : warning/* Revision 1.5.4.3 2004/04/10 19:41:32 crawdad ^ uhf_iter.cc:13:1: warning: '/*' within block comment [-Wcomment] : '/*' 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 /* 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,^ 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./common.h ^ 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 crawdad105 ^ 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] 1/* 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] 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)./* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ 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] ./common.h/* 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] :106/* in G94 and also fixed restarting so that if you have different wavefuntions,: ^ uhf_iter.cc:49:1: warning: '/*' within block comment [-Wcomment] 1/* 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] warning: /* 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] '/*' 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] /* wavefunctions are different, it will guess again./* 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./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 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] ./common.h/* 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] :112/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ uhf_iter.cc:69:1: warning: '/*' within block comment [-Wcomment] :1/* 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] /* ^ 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] /* ^ 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/<>/include -I/<>/src/lib -I../../../src/lib -c schmit_uhf.cc -o schmit_uhf.o 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 ^153 warnings generated. ./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] /* -TDCg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c diis2_uhf.cc -o diis2_uhf.o ^ ./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 crawdadIn 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 ^ ./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] :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/* -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:: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1:^ ./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] /* Finish changes to use new include paths for libraries. 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^ ./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 : '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1:^ ./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. warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: ^ ./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 alreadywarning: '/*' 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:^ ./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:60:11: 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: 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] : '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: /* Added Unrestricted Kohn-Sham DFT.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 ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. : warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment]^ ./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] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1:/* 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] 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] /* ^ ./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] /* -TDC /* Modifications for KS DFT. 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: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] ./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]/* 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: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: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 ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: : '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. 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: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.hschmit_uhf.cc:11:1: warning: '/*' within block comment [-Wcomment] :62/* Revision 1.2 2000/10/13 19:51:22 evaleev: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.^ 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 ./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 integratedschmit_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../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 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] ./common.h:77/* section of file30 that pointed to all of the data for the SCF caclulation. ^ schmit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] :1/* Functions were added to libfile30 to account for this and they are: warning: '/*' within block comment [-Wcomment] ^ schmit_uhf.cc/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./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: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] ./common.h:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ schmit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] 80:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet1: 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] schmit_uhf.cc:/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] 33:/* but avoids problems when accuracy is switched and we have to wipe out density1: 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../common.h: 86^: 1: warningschmit_uhf.cc: :38'/*' within block comment [-Wcomment]:1 : warning: '/*' within block comment [-Wcomment] /* -Ed ^ schmit_uhf.cc:39:1: 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. ^ ./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/<>/include -I/<>/src/lib -I../../../src/lib -c formg_direct.cc -o formg_direct.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/<>/include -I/<>/src/lib -I../../../src/lib -c orb_mix.cc -o orb_mix.o 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) { ^ == 139 warnings generated. 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) { ^ == 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:23:1:139 warnings generated. 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] 145 warnings generated. /* 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] In file included from /* ^ ./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:117:1diis2_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] /* Functions were added to libfile30 to account for this and they are : warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1:^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:/* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1^ ./common.h:121:1: warning:: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of 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] ./common.h:/* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] 122/* 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] 1:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. 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] ./common.h:/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] 23:/* guess at any multplicity in a highspin case, provided enough electrons.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: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: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: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] ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).^ ^ ./common.h:32./common.h::1132:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^/* ^ ./common.h:33./common.h::1:133 warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ /* Revision 1.5 1999/08/17 19:04:13 evaleev ^./common.h :34:1./common.h:: 134warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:/* Revision 1.13 2002/11/24 22:52:17 crawdad1: ^warning : '/*' within block comment [-Wcomment] ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be warning : ^'/*' within block comment [-Wcomment] ./common.h:137:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ./common.h^: 138:1:./common.h :41warning:: 1'/*' within block comment [-Wcomment]: 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: /* longer a square matrix. Had to rework some routines in libfile30, and add some.warning : ^'/*' within block comment [-Wcomment] ./common.h/*:139 :^ 1: ./common.hwarning:: 44'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: 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] /* 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 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* 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/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ^ ./common.h:52./common.h::1144:: 1warning: :'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: /* Revision 1.3 1999/08/11 18:39:03 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* 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]/* 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 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ /* Fixed the problem with iconv: The new versions of linux had iconv already ./common.h^: 151:1:./common.h :warning59: :'/*' within block comment [-Wcomment]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. uhf_iter.cc:129:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=scf_info[m].num_so) { ~~^~~~~~~~~~~~~~~~~~~ uhf_iter.cc:129:10: note: place parentheses around the assignment to silence this warning if (nn=scf_info[m].num_so) { ^ ( ) uhf_iter.cc:129:10: note: use '==' to turn this assignment into an equality comparison if (nn=scf_info[m].num_so) { ^ == uhf_iter.cc:145:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ uhf_iter.cc:145:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) uhf_iter.cc:145:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == uhf_iter.cc:174:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=scf_info[m].num_so) ~~^~~~~~~~~~~~~~~~~~~ uhf_iter.cc:174:10: note: place parentheses around the assignment to silence this warning if (nn=scf_info[m].num_so) ^ ( ) uhf_iter.cc:174:10: note: use '==' to turn this assignment into an equality comparison if (nn=scf_info[m].num_so) ^ == uhf_iter.cc:192:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ uhf_iter.cc:192:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) uhf_iter.cc:192:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == In file included from orb_mix.cc:28: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] uhf_iter.cc:261:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] /* Revision 1.16 2004/05/03 04:32:40 crawdad if (nn=s->num_so) { ~~^~~~~~~~~~^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that thisuhf_iter.cc: 261^: 10: note: place parentheses around the assignment to silence this warning./common.h :12:1: warning: '/*' within block comment [-Wcomment] if (nn=s->num_so) { ^ ( ) /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] uhf_iter.cc/* correctly beccause of changes in mid-March 2004 to optking. :^261 :10: ./common.hnote:: 14use '==' to turn this assignment into an equality comparison: 1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] if (nn=s->num_so) { ^/* ==^ ./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: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 165 warnings generated. 238 warnings generated. schmit_uhf.cc:65:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ schmit_uhf.cc:65:11: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) schmit_uhf.cc:65:11: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == 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) { ^ == 168 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. 139 warnings generated. 139 warnings generated. 169 warnings generated. 146 warnings generated. 197 warnings generated. 143 warnings generated. 148 warnings generated. 333 warnings generated. /<>/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/6 -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../../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/6/../../.. -lgfortran -lm -lgcc_s -lquadmath -lblas -L/usr/lib/gcc/x86_64-linux-gnu/6 -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../../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/6/../../.. -lgfortran -lm -lgcc_s -lquadmath make[5]: Leaving directory '/<>/src/bin/cscf' ... Making in transqt ... make[5]: Entering directory '/<>/src/bin/transqt' Makefile:35: gprgid.d: No such file or directory Makefile:35: transqt.d: No such file or directory Makefile:35: semicanonical.d: No such file or directory Makefile:35: transform_one.d: No such file or directory Makefile:35: transform_two.d: No such file or directory Makefile:35: transform_two_mp2.d: No such file or directory Makefile:35: transform_two_mp2r12a_gr.d: No such file or directory Makefile:35: transform_two_mp2r12a_t.d: No such file or directory Makefile:35: transform_two_uhf.d: No such file or directory Makefile:35: transform_two_backtr_uhf.d: No such file or directory Makefile:35: yoshimine.d: No such file or directory Makefile:35: frozen_core.d: No such file or directory Makefile:35: backsort.d: No such file or directory Makefile:35: cleanup.d: No such file or directory g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib gprgid.c | sed 's/^gprgid.o/gprgid.o gprgid.d/g' > gprgid.d gcc -O3 -m64 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DUSE_BLAS -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c yoshimine.cc -o yoshimine.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib -c cleanup.cc -o cleanup.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 1 warning generated. 5 warnings generated. /<>/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/6 -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../../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/6/../../.. -lgfortran -lm -lgcc_s -lquadmath -lblas -L/usr/lib/gcc/x86_64-linux-gnu/6 -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/6/../../../../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/6/../../.. -lgfortran -lm -lgcc_s -lquadmath make[5]: Leaving directory '/<>/src/bin/transqt' ... Making in transqt2 ... make[5]: Entering directory '/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/src/lib -I../../../src/lib cache.cc | sed 's/^cache.o/cache.o cache.d/g' > cache.d g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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/<>/include -I/<>/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. ../MakeRules:38: recipe for target 'transqt.o' failed make[5]: *** [transqt.o] Error 1 make[5]: *** Waiting for unfinished jobs.... 4 warnings generated. make[5]: Leaving directory '/<>/src/bin/transqt2' Makefile:19: recipe for target 'default' failed make[4]: *** [default] Error 1 make[4]: Leaving directory '/<>/src/bin' Makefile:10: recipe for target 'all' failed make[3]: *** [all] Error 1 make[3]: Leaving directory '/<>/src' Makefile:21: recipe for target 'all' failed make[2]: *** [all] Error 1 make[2]: Leaving directory '/<>' dh_auto_build: make -j16 returned exit code 2 debian/rules:26: recipe for target 'override_dh_auto_build' failed make[1]: *** [override_dh_auto_build] Error 2 make[1]: Leaving directory '/<>' debian/rules:9: recipe for target 'build-arch' failed make: *** [build-arch] Error 2 dpkg-buildpackage: error: debian/rules build-arch gave error exit status 2 -------------------------------------------------------------------------------- Build finished at 2017-07-06T19:56:21Z Finished -------- +------------------------------------------------------------------------------+ | Cleanup | +------------------------------------------------------------------------------+ Purging /<> Not cleaning session: cloned chroot in use E: Build failure (dpkg-buildpackage died) +------------------------------------------------------------------------------+ | Summary | +------------------------------------------------------------------------------+ Build Architecture: amd64 Build Type: any Build-Space: 78652 Build-Time: 31 Distribution: unstable Fail-Stage: build Host Architecture: amd64 Install-Time: 20 Job: psicode_3.4.0-6 Machine Architecture: amd64 Package: psicode Package-Time: 66 Source-Version: 3.4.0-6 Space: 78652 Status: attempted Version: 3.4.0-6 -------------------------------------------------------------------------------- Finished at 2017-07-06T19:56:21Z Build needed 00:01:06, 78652k disk space E: Build failure (dpkg-buildpackage died) DC-Status: Failed 67.858568742s DC-Time-Estimation: 67.858568742 versus expected 395 (r/m: 4.820930316137377 ; m: 67.858568742)