DC-Build-Header: psicode 3.4.0-6 / 2017-07-06 19:54:42 +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_clang4.0.log modes:clang40:binarch-only DC-Sbuild-call: su user42 -c 'sbuild -n --arch-any --apt-update -d unstable -v --chroot-setup-commands=/tmp/clang40 psicode_3.4.0-6' sbuild (Debian sbuild) 0.73.0 (23 Dec 2016) on ip-172-31-34-186.eu-central-1.compute.internal +==============================================================================+ | psicode 3.4.0-6 (amd64) Thu, 06 Jul 2017 19:54:42 +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-6f73a619-b7c1-4bb7-b211-2f7d08f0c4c2' with '<>' +------------------------------------------------------------------------------+ | Chroot Setup Commands | +------------------------------------------------------------------------------+ /tmp/clang40 ------------ + echo 'Entering customization script...' Entering customization script... + CLANG_VERSION=4.0 + echo 'Install of clang-4.0' Install of clang-4.0 + apt-get update Get:1 http://127.0.0.1:9999/debian unstable InRelease [255 kB] Get:2 http://127.0.0.1:9999/debian unstable/main Sources.diff/Index [27.9 kB] Get:3 http://127.0.0.1:9999/debian unstable/main amd64 Packages.diff/Index [27.9 kB] Get:4 http://127.0.0.1:9999/debian unstable/main Translation-en.diff/Index [27.9 kB] Get:5 http://127.0.0.1:9999/debian unstable/main Sources 2017-07-02-0216.39.pdiff [15.0 kB] Get:6 http://127.0.0.1:9999/debian unstable/main Sources 2017-07-02-0817.00.pdiff [7416 B] Get:7 http://127.0.0.1:9999/debian unstable/main Sources 2017-07-02-1415.16.pdiff [17.0 kB] Get:8 http://127.0.0.1:9999/debian unstable/main Sources 2017-07-02-2015.53.pdiff [15.2 kB] Get:9 http://127.0.0.1:9999/debian unstable/main Sources 2017-07-03-0215.43.pdiff [50.2 kB] Get:10 http://127.0.0.1:9999/debian unstable/main Sources 2017-07-03-0815.58.pdiff [5500 B] Get:11 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Building dependency tree... Reading state information... The following additional packages will be installed: cpp-6 g++-6 gcc-6 gcc-6-base gcc-7-base libasan3 libatomic1 libbsd0 libcc1-0 libcilkrts5 libclang-common-4.0-dev libclang1-4.0 libedit2 libffi6 libgcc-6-dev libgcc1 libgomp1 libitm1 libjsoncpp1 libllvm4.0 liblsan0 libmpx2 libncurses5 libobjc-6-dev libobjc4 libquadmath0 libstdc++-6-dev libstdc++6 libtsan0 libubsan0 Suggested packages: gnustep gnustep-devel clang-4.0-doc libomp-dev gcc-6-locales g++-6-multilib gcc-6-doc libstdc++6-6-dbg gcc-6-multilib libgcc1-dbg libgomp1-dbg libitm1-dbg libatomic1-dbg libasan3-dbg liblsan0-dbg libtsan0-dbg libubsan0-dbg libcilkrts5-dbg libmpx2-dbg libquadmath0-dbg libstdc++-6-doc Recommended packages: llvm-4.0-dev python libgpm2 The following NEW packages will be installed: clang-4.0 libbsd0 libclang-common-4.0-dev libclang1-4.0 libedit2 libffi6 libjsoncpp1 libllvm4.0 libncurses5 libobjc-6-dev libobjc4 The following packages will be upgraded: cpp-6 g++-6 gcc-6 gcc-6-base gcc-7-base libasan3 libatomic1 libcc1-0 libcilkrts5 libgcc-6-dev libgcc1 libgomp1 libitm1 liblsan0 libmpx2 libquadmath0 libstdc++-6-dev libstdc++6 libtsan0 libubsan0 20 upgraded, 11 newly installed, 0 to remove and 13 not upgraded. Need to get 101 MB of archives. After this operation, 320 MB of additional disk space will be used. 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Preparing to unpack .../16-libclang-common-4.0-dev_1%3a4.0.1-1_amd64.deb ... Unpacking libclang-common-4.0-dev (1:4.0.1-1) ... Selecting previously unselected package clang-4.0. Preparing to unpack .../17-clang-4.0_1%3a4.0.1-1_amd64.deb ... Unpacking clang-4.0 (1:4.0.1-1) ... Setting up libquadmath0:amd64 (7.1.0-9) ... Setting up libncurses5:amd64 (6.0+20161126-1) ... Setting up libgomp1:amd64 (7.1.0-9) ... Setting up libatomic1:amd64 (7.1.0-9) ... Setting up libcc1-0:amd64 (7.1.0-9) ... Setting up libobjc4:amd64 (7.1.0-9) ... Setting up libcilkrts5:amd64 (7.1.0-9) ... Setting up libubsan0:amd64 (7.1.0-9) ... Setting up libtsan0:amd64 (7.1.0-9) ... Setting up gcc-6-base:amd64 (6.4.0-1) ... Setting up libbsd0:amd64 (0.8.5-1) ... Setting up liblsan0:amd64 (7.1.0-9) ... Setting up libmpx2:amd64 (7.1.0-9) ... Processing triggers for libc-bin (2.24-12) ... Setting up libffi6:amd64 (3.2.1-6) ... Setting up cpp-6 (6.4.0-1) ... Setting up libitm1:amd64 (7.1.0-9) ... Setting up libjsoncpp1:amd64 (1.7.4-3) ... Setting up libedit2:amd64 (3.1-20170329-1) ... Setting up libasan3:amd64 (6.4.0-1) ... Setting up libgcc-6-dev:amd64 (6.4.0-1) ... Setting up libstdc++-6-dev:amd64 (6.4.0-1) ... Setting up gcc-6 (6.4.0-1) ... Setting up g++-6 (6.4.0-1) ... Setting up libllvm4.0:amd64 (1:4.0.1-1) ... Setting up libobjc-6-dev:amd64 (6.4.0-1) ... Setting up libclang1-4.0:amd64 (1:4.0.1-1) ... Setting up libclang-common-4.0-dev (1:4.0.1-1) ... Setting up clang-4.0 (1:4.0.1-1) ... 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++-4.0 g++-4.6 + ln -s clang-4.0 gcc-4.6 + ln -s clang-4.0 cpp-4.6 + ln -s clang-4.0 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++-4.0 g++-4.7 + ln -s clang-4.0 gcc-4.7 + ln -s clang-4.0 cpp-4.7 + ln -s clang-4.0 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++-4.0 g++-4.8 + ln -s clang-4.0 gcc-4.8 + ln -s clang-4.0 cpp-4.8 + ln -s clang-4.0 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++-4.0 g++-4.9 + ln -s clang-4.0 gcc-4.9 + ln -s clang-4.0 cpp-4.9 + ln -s clang-4.0 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++-4.0 g++-5 + ln -s clang-4.0 gcc-5 + ln -s clang-4.0 cpp-5 + ln -s clang-4.0 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++-4.0 g++-6 + ln -s clang-4.0 gcc-6 + ln -s clang-4.0 cpp-6 + ln -s clang-4.0 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++-4.0 g++-7 + ln -s clang-4.0 gcc-7 + ln -s clang-4.0 cpp-7 + ln -s clang-4.0 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-4XDEwC + 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/clang40'. 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... The following NEW packages will be installed: libgnutls30 libhogweed4 libidn2-0 libnettle6 libp11-kit0 libtasn1-6 libunistring2 The following packages will be upgraded: apt cpp debconf g++ gcc libapt-pkg5.0 libdebconfclient0 libperl5.24 libsystemd0 libudev1 perl perl-base perl-modules-5.24 13 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. Need to get 12.5 MB of archives. After this operation, 6330 kB of additional disk space will be used. Get:1 http://127.0.0.1:9999/debian unstable/main amd64 libperl5.24 amd64 5.24.1-6 [3525 kB] Get:2 http://127.0.0.1:9999/debian unstable/main amd64 perl amd64 5.24.1-6 [218 kB] Get:3 http://127.0.0.1:9999/debian unstable/main amd64 perl-base amd64 5.24.1-6 [1344 kB] Get:4 http://127.0.0.1:9999/debian unstable/main amd64 perl-modules-5.24 all 5.24.1-6 [2723 kB] Get:5 http://127.0.0.1:9999/debian unstable/main amd64 libapt-pkg5.0 amd64 1.5~beta1 [922 kB] Get:6 http://127.0.0.1:9999/debian unstable/main amd64 libnettle6 amd64 3.3-1+b1 [191 kB] Get:7 http://127.0.0.1:9999/debian unstable/main amd64 libhogweed4 amd64 3.3-1+b1 [136 kB] Get:8 http://127.0.0.1:9999/debian unstable/main amd64 libunistring2 amd64 0.9.7-2 [377 kB] Get:9 http://127.0.0.1:9999/debian unstable/main amd64 libidn2-0 amd64 0.16-1+b1 [56.6 kB] Get:10 http://127.0.0.1:9999/debian unstable/main amd64 libp11-kit0 amd64 0.23.7-2 [193 kB] Get:11 http://127.0.0.1:9999/debian unstable/main amd64 libtasn1-6 amd64 4.12-2 [51.0 kB] Get:12 http://127.0.0.1:9999/debian unstable/main amd64 libgnutls30 amd64 3.5.13-2 [914 kB] Get:13 http://127.0.0.1:9999/debian unstable/main amd64 apt amd64 1.5~beta1 [1237 kB] Get:14 http://127.0.0.1:9999/debian unstable/main amd64 debconf all 1.5.62 [160 kB] Get:15 http://127.0.0.1:9999/debian unstable/main amd64 libsystemd0 amd64 233-10 [281 kB] Get:16 http://127.0.0.1:9999/debian unstable/main amd64 libudev1 amd64 233-10 [126 kB] Get:17 http://127.0.0.1:9999/debian unstable/main amd64 libdebconfclient0 amd64 0.229 [47.9 kB] Get:18 http://127.0.0.1:9999/debian unstable/main amd64 cpp amd64 4:6.3.0-4d1 [18.8 kB] Get:19 http://127.0.0.1:9999/debian unstable/main amd64 gcc amd64 4:6.3.0-4d1 [5252 B] Get:20 http://127.0.0.1:9999/debian unstable/main amd64 g++ amd64 4:6.3.0-4d1 [1548 B] debconf: delaying package configuration, since apt-utils is not installed Fetched 12.5 MB in 0s (87.5 MB/s) (Reading database ... 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(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 ... 10204 files and directories currently installed.) Preparing to unpack .../cpp_4%3a6.3.0-4d1_amd64.deb ... Unpacking cpp (4:6.3.0-4d1) over (4:6.3.0-4) ... Preparing to unpack .../gcc_4%3a6.3.0-4d1_amd64.deb ... Removing old gcc doc directory. Unpacking gcc (4:6.3.0-4d1) over (4:6.3.0-4) ... Preparing to unpack .../g++_4%3a6.3.0-4d1_amd64.deb ... Unpacking g++ (4:6.3.0-4d1) over (4:6.3.0-4) ... Setting up cpp (4:6.3.0-4d1) ... Setting up perl-modules-5.24 (5.24.1-6) ... Setting up libperl5.24:amd64 (5.24.1-6) ... Setting up gcc (4:6.3.0-4d1) ... Setting up perl (5.24.1-6) ... Processing triggers for libc-bin (2.24-12) ... Setting up g++ (4:6.3.0-4d1) ... +------------------------------------------------------------------------------+ | 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 (26.8 MB/s) Download complete and in download only mode I: NOTICE: Log filtering will replace 'build/psicode-4XDEwC/psicode-3.4.0' with '<>' I: NOTICE: Log filtering will replace 'build/psicode-4XDEwC' 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-8GnVOp/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-8GnVOp/apt_archive ./ InRelease Get:2 copy:/<>/resolver-8GnVOp/apt_archive ./ Release [957 B] Ign:3 copy:/<>/resolver-8GnVOp/apt_archive ./ Release.gpg Get:4 copy:/<>/resolver-8GnVOp/apt_archive ./ Sources [349 B] Get:5 copy:/<>/resolver-8GnVOp/apt_archive ./ Packages [432 B] Fetched 1738 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 782 B of archives. After this operation, 0 B of additional disk space will be used. Get:1 copy:/<>/resolver-8GnVOp/apt_archive ./ sbuild-build-depends-core-dummy 0.invalid.0 [782 B] debconf: delaying package configuration, since apt-utils is not installed Fetched 782 B in 0s (0 B/s) Selecting previously unselected package sbuild-build-depends-core-dummy. (Reading database ... 10206 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-8GnVOp/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-8GnVOp/apt_archive ./ InRelease Get:2 copy:/<>/resolver-8GnVOp/apt_archive ./ Release [963 B] Ign:3 copy:/<>/resolver-8GnVOp/apt_archive ./ Release.gpg Get:4 copy:/<>/resolver-8GnVOp/apt_archive ./ Sources [567 B] Get:5 copy:/<>/resolver-8GnVOp/apt_archive ./ Packages [648 B] Fetched 2178 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-8GnVOp/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 (88.6 MB/s) Selecting previously unselected package groff-base. (Reading database ... 10206 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-4.0_1:4.0.1-1 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-4.0-dev_1:4.0.1-1 libclang1-4.0_1:4.0.1-1 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 libllvm4.0_1:4.0.1-1 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-6f73a619-b7c1-4bb7-b211-2f7d08f0c4c2 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 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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'. 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(rerunfilecheck) Rerun to get outlines right (rerunfilecheck) or use package `bookmark'. LaTeX Warning: There were undefined references. LaTeX Warning: Label(s) may have changed. Rerun to get cross-references right. ) (see the transcript file for additional information) Output written on userman.dvi (51 pages, 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. 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(/usr/share/texlive/texmf-dist/tex/latex/hyperref/hdvips.def (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pdfmark.def (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/rerunfilecheck.sty)))) (./userman.aux (./macros.aux)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/gettitlestring.sty)) (./userman.out) (./userman.out) (/<>/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. 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[28]) (./cc.tex [29] [30] Overfull \hbox (17.21397pt too wide) in paragraph at lines 109--117 \OT1/cmr/m/n/12 ments are deleted from the cache based on a pre-de-fined or-der of pri-or-ity. If \OT1/cmtt/m/n/12 CACHETYPE=LRU\OT1/cmr/m/n/12 , [31] [32]) (./detci.tex LaTeX Warning: Citation `Handy:1980' on page 33 undefined on input line 27. LaTeX Warning: Citation `Olsen:1988' on page 33 undefined on input line 29. [33] [34] [35]) (./detcas.tex LaTeX Warning: Citation `Roos:1980' on page 36 undefined on input line 8. LaTeX Warning: Citation `Chaban:1997:88' on page 36 undefined on input line 16. LaTeX Warning: Citation `Pulay:1980' on page 36 undefined on input line 18. LaTeX Warning: Citation `Malmqvist:1990:RASSCF' on page 36 undefined on input l ine 20. [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. 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(/usr/share/texlive/texmf-dist/tex/latex/hyperref/hdvips.def (/usr/share/texlive/texmf-dist/tex/latex/hyperref/pdfmark.def (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/rerunfilecheck.sty)))) (./userman.aux (./macros.aux)) (/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty (/usr/share/texlive/texmf-dist/tex/generic/oberdiek/gettitlestring.sty)) (./userman.out) (./userman.out) (/<>/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 get_length.cc:24:25: warning: comparison of unsigned expression < 0 is always false [-Wtautological-compare] if (full_page_bytes < 0) { /* We're on a single page */ ~~~~~~~~~~~~~~~ ^ ~ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c tocprint.cc -o tocprint.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/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 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 write_entry.cc -o write_entry.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/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 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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_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 contract422.cc:116:2: warning: add explicit braces to avoid dangling else [-Wdangling-else] else { ^ 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 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_init.cc -o buf4_mat_irrep_init.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/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 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 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) { ^ ( ) 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 dot24.cc -o dot24.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c file4_mat_irrep_row_rd.cc -o file4_mat_irrep_row_rd.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/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 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_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 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 file4_mat_irrep_wrt.cc -o file4_mat_irrep_wrt.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/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 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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_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 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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_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 buf4_sort.cc:133:12: warning: 17 enumeration values not handled in switch: 'pqrs', 'psqr', 'psrq'... [-Wswitch] switch(index) { ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -I. -I../../../include -I/<>/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 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 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 {In file included from kinetic.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 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 ^~~~~~~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 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 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 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 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 { ^~~~~~~ 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 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 { ^~~~~~~ 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 { ^~~~~~~ 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_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. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_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 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 wavefunction.cc -o wavefunction.o 1 warning generated. 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 { ^~~~~~~ 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 { ^~~~~~~ 1 warning generated. 1 warning generated. 1 warning generated. matrix.cc:553:18: warning: format string is not a string literal (potentially insecure) [-Wformat-security] fprintf(out, name_.c_str()); ^~~~~~~~~~~~~ matrix.cc: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. 3 warnings 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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)) { ^ == 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 read_basis.cc:341:1: warning: control may reach end of non-void function [-Wreturn-type] } ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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 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 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 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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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) ); ^ /<>/src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.cc:203:1 warning generated. 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/enuc_deriv2.cc -o enuc_deriv2.o /<>/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) ^ /<>/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) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 /<>/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/te_ints.cc -o te_ints.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/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) { ^ ( ) /<>/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) ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 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 ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 /<>/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/GIAO_Deriv/giao_deriv.cc -o giao_deriv.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/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 /<>/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_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:182:21: 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) ^ ( ) /<>/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) { ^ ( ) 2 warnings generated. /<>/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) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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: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) { ^ ( ) g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 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_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 /<>/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_thread.cc -o rmp2r12_energy_thread.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/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 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.cc -o mkpt2.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/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 /<>/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) ); ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 /<>/src/bin/cints/MP2R12/ump2r12_energy_bb.cc:221:29: warning: cast to 'void *' from smaller integer type 'int' [-Wint-to-void-pointer-cast] ump2r12_energy_thread_bb( (void *) (UserOptions.num_threads - 1) ); ^ 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/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 /<>/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) ); ^ 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/OEProp_Ints/angmom_ints.cc -o angmom_ints.o 1 warning generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 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/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 8 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/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 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/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 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/moinfo_corr.cc -o moinfo_corr.o g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_Fock -DINCLUDE_MP2 -DINCLUDE_Default_Deriv1 -DINCLUDE_Default_Deriv2 -DINCLUDE_CC -DINCLUDE_MP2R12 -DINCLUDE_GIAO_Deriv -DINCLUDE_MkPT2 -DINCLUDE_DFT -I. -I../../../include -I/<>/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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 /<>/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/rad_extent.cc -o rad_extent.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/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 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/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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 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/small_fns.cc -o small_fns.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 { ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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: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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -DINCLUDE_Default_Ints -DINCLUDE_OEProp_Ints -DINCLUDE_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 /<>/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]) { ^ == 3 warnings generated. 2 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 schmit_uhf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ schmit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ schmit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:34 evaleev ^ schmit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ schmit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^ schmit_uhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ schmit_uhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ schmit_uhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ schmit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ schmit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ schmit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ schmit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ schmit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ schmit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ schmit_uhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ schmit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ schmit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ schmit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ schmit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ schmit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ schmit_uhf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ schmit_uhf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ schmit_uhf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ findit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:57 localpsi ^ findit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ findit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] uhf_iter.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.3 2004/04/10 19:41:32 crawdad/* 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 ^ uhf_iter.cc:13:1: warning: '/*' within block comment [-Wcomment] ^ /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ uhf_iter.cc:14:1: warning: '/*' within block comment [-Wcomment] findit_uhf.cc:/* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ uhf_iter.cc:15:1: warning: '/*' within block comment [-Wcomment] 21/* into the orthogonal AO basis. This code converges faster for test cases ^ uhf_iter.cc:16:1: warning: '/*' within block comment [-Wcomment] :1/* 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.: 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] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* Functions were added to libfile30 to account for this and they areuhf_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 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 anyuhf_iter.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ 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] uhf_iter.cc/* guess at any multplicity in a highspin case, provided enough electrons.: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 evaleevfindit_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] /* ^ ^ 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: 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] '/*' 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of /* wavefunctions are different, it will guess again.^ ^ ./common.h:107uhf_iter.cc:1:: 66warning:: 1'/*' within block comment [-Wcomment]: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ uhf_iter.cc:67:1: 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] /* 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] /* 1. Added the capability to do UHF. All of the features available with the/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ^ uhf_iter.cc:69:./common.h1::112 :warning1: :'/*' 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] /* 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] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev./common.h :^115 :1: uhf_iter.ccwarning:: 72'/*' within block comment [-Wcomment]: 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h/* -Ed: 116^: 1: warninguhf_iter.cc: :'/*' within block comment [-Wcomment]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] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from cmatsplit.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./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] In file included from schmit_uhf.cc:46: ./common.h:10:1: 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] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: 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 ^/* Major mods based on merge with stable psi-3-2-1 release. Note that this ./common.h^: 103:1: warning: '/*' within block comment [-Wcomment]./common.h :12:1: 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 ^ /* in G94 and also fixed restarting so that if you have different wavefuntions, ^./common.h :./common.h13:105::11: :warning : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1/* wavefunctions are different, it will guess again.: ^ warning: ./common.h:'/*' within block comment [-Wcomment]107 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* -TDC :^108 :1: warning./common.h: '/*' within block comment [-Wcomment]: 15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: /* Revision 1.8 1999/11/02 23:55:55 localpsi warning^ : '/*' within block comment [-Wcomment]./common.h :109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev /*^ ^ ./common.h:111./common.h:1:: 17warning: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in/* ^ ^./common.h :114:1: ./common.hwarning: :'/*' within block comment [-Wcomment]18 :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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./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] /* when linear dependencies are present. ^ /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h./common.h::11720:1:1:: warning : warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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]/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^/* ^ ./common.h:./common.h120::1:22 warning:: 1'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ /* guessing code. The code no longer uses OPENTYPE to specify the type of./common.h :^ 23./common.h::1221::1: warningwarning: '/*' within block comment [-Wcomment]: '/*' 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 backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ warning./common.h: :124'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: 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] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1:/* guess at any multplicity in a highspin case, provided enough electrons. ^warning : ./common.h'/*' within block comment [-Wcomment]: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]/* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: /* Direct SCF improvedwarning ^: '/*' 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 ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ./common.h^ :./common.h29::132:11:: warningwarning: '/*' 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] /* to the library have also been properly removed. The current version ^ /* Changed the default symmetric orthogonalization to the canonical./common.h :^ 30./common.h::1351:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ /* passes all test cases on my systems../common.h :136^: 1: warning: '/*' within block comment [-Wcomment]./common.h :31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ./common.h^ :./common.h33::137:11:: warningwarning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning/* Revision 1.14 2002/12/22 17:01:14 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* 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:/* 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] /* 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 1.13 2002/11/24 22:52:17 crawdad ^ /* Revision 1.4 1999/08/11 19:24:53 evaleev./common.h ^: 37./common.h::1431:1:: warningwarning: : '/*' 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]/* Merging the gbye-file30 branch into the main trunk. ^ /* ^ ./common.h./common.h::38145::1:1 :warning : warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1:/* Revision 1.3 1999/08/11 18:39:03 evaleev ^warning : '/*' within block comment [-Wcomment]./common.h :146:1: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:40:1: 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 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:/* Revision 1.2 1999/07/24 18:13:49 crawdad41 :^ 1:./common.h :warning149:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ /* Removal of mxcoef stuff for chkpt runs../common.h: 150^: 1: warning: '/*' within block comment [-Wcomment]./common.h :42:1: /* -Danielwarning ^: '/*' within block comment [-Wcomment]./common.h :151:1: 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] In file included from sortev.cc:/* Revision 1.2 2000/03/28 15:45:31 evaleev ^14 : ./common.h:10./common.h:1:: 91warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad/* Increased the MAX_BASIS and MAXIOFF to 4096 ^^ ./common.h./common.h::1192:1:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: 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 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: 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/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): '/*' within block comment [-Wcomment] ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev99 ^: 1:./common.h :17warning:: 1:'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: 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:/* AO basis, to avoid difficulties of transforming between MO and AO bases ^warning : ./common.h'/*' within block comment [-Wcomment]:19 :1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment]/* that contains my psi files. ^/* ^ ./common.h./common.h::21:1011:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: 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 ^ /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^./common.h :103./common.h::23:11:: warning: warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix/* -TDC and EFV ^^ ./common.h:26./common.h:1:: warning104: :'/*' within block comment [-Wcomment] 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:/* in G94 and also fixed restarting so that if you have different wavefuntions,29: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:105:1: 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 ^ /* everything works. Also if you specify no DOCC and SOCC and restart, if the./common.h :32^:1 : warning: '/*' within block comment [-Wcomment] ./common.h:/*106 :^ 1./common.h::33 :1warning:: warning'/*' 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] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.warning ^: '/*' within block comment [-Wcomment] ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37/* Revision 1.8 1999/11/02 23:55:55 localpsi:1 : ^warning: '/*' within block comment [-Wcomment] ./common.h:109:1: 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] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: 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] ./common.h:111:1: 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 ^ /* 1. Added the capability to do UHF. All of the features available with the ./common.h:^45 :1: warning: '/*' within block comment [-Wcomment]./common.h :112:1: 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/* other refrences have been added for UHF.: '/*' within block comment [-Wcomment] ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Revision 1.12 2002/04/03 02:06:01 janssen :^ 114:./common.h1::49 :warning1: : '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1:/* 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] /* 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: 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] /* /* Functions were added to libfile30 to account for this and they are^ ^./common.h :61:1:./common.h warning:: '/*' within block comment [-Wcomment]118 :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] /* incorporated in this code. ^ ./common.h:119:1: warning/* Added Unrestricted Kohn-Sham DFT.: '/*' within block comment [-Wcomment]^ ./common.h:63:1:/* warning : ^'/*' within block comment [-Wcomment] ./common.h/*: 120^: 1./common.h:: 64warning:: 1:'/*' 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: /* 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 ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning/* Added portions to separate out the correlation and exchange energy at the: ^'/*' within block comment [-Wcomment] ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* 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:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any1: warning^: '/*' within block comment [-Wcomment] ./common.h:123:1: 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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: 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] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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] /* Modifications for KS DFT. Reading in 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] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: 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/* :^ 127./common.h::811:1:: warningwarning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h./common.h::83128::1:1 warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1/* 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] ./common.h:130:1: 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 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: 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 ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)../common.h: 87^:1 : warning: '/*' within block comment [-Wcomment] ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ /* attempted since it doesn't work../common.h ^: 133./common.h::188::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' 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 1.5 1999/08/17 19:04:13 evaleev ^ /* Revision 1.2 2000/03/28 15:45:31 evaleev./common.h ^: 134./common.h::911::1 : warningwarning: : '/*' within block comment [-Wcomment] '/*' 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] /* Changed the default symmetric orthogonalization to the canonical/* Revision 1.10 1999/11/11 21:15:13 localpsi ^^ ./common.h:97:./common.h1:: warning135: :'/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* 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 ^/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ./common.h^: 103:1: warning./common.h: '/*' within block comment [-Wcomment]: 137:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138/* in G94 and also fixed restarting so that if you have different wavefuntions,: ^1 :./common.h :warning105: :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] /* wavefunctions are different, it will guess again. ^ ./common.h:/* longer a square matrix. Had to rework some routines in libfile30, and add some.107: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:/*139 :^ 1./common.h:: 108warning: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] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT /* ^^ ./common.h:111./common.h:1::140 :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] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:/* and a whole bunch of other codes has to be fixed to work with such basis sets.1 : ^warning: '/*' within block comment [-Wcomment] ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: 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 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1:/* map) This entailed adding a pointer array right after the header in the SCF ^warning : ./common.h'/*' within block comment [-Wcomment]: 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/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /*/* incorporated in this code. ^^ ./common.h:119./common.h::1:145 :warning1: '/*' within block comment [-Wcomment]: warning/*: ^'/*' within block comment [-Wcomment] ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ /* Revision 1.3 1999/08/11 18:39:03 evaleev./common.h: 121:^1 : warning: '/*' within block comment [-Wcomment]./common.h :146:1: 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] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: 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]^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* 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] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1/* 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] /* Revision 1.7 1999/11/02 18:10:12 evaleev/* -Daniel ^^ ./common.h:128:./common.h1:: 151warning: :'/*' 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] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from findit_uhf.cc:54: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current versionIn file included from occ_fun.cc^: ./common.h:1830: :1./common.h: :warning10: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^/* ^ ./common.h:./common.h33::111::1 :warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: 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] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* version has not been fully tested and some scf-optn test cases do not run ./common.h^: 35:1./common.h:: 13warning:: 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 ^/* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:37./common.h::114:: 1warning: : 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] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev'/*' within block comment [-Wcomment] ^ /*./common.h :^17 :1./common.h:: 40warning:: 1'/*' 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h: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: warning: '/*' within block comment [-Wcomment] /* ^/* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:./common.h44::191::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad20 :1^: warning: '/*' within block comment [-Wcomment]./common.h :45:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :21:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1:/* -TDC warning^: '/*' within block comment [-Wcomment] ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ /* Revision 1.12 2002/04/03 02:06:01 janssen ^./common.h :23:1./common.h:: 49warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1/* The backtransformation of the DIIS error vectors to the AO basis was not: ^warning : '/*' within block comment [-Wcomment] ./common.h:24:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 51:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ /* -TDC and EFV ./common.h^: 52:1./common.h:: 26warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: /* Revision 1.15 2003/08/17 22:57:37 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: 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] /* to the library have also been properly removed. The current version ^ ./common.h: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] /* 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] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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 1.8 2000/12/05 19:40:02 sbrown ^./common.h :36:./common.h1::62 :warning1:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63/* Revision 1.13 2002/11/24 22:52:17 crawdad: 1^: warning./common.h: :'/*' within block comment [-Wcomment]37 :1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev ^./common.h :38:./common.h1::65 :warning1: :'/*' 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 ^ /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ./common.h^: 41:1:./common.h :warning66: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC /* Revision 1.6 2000/08/23 17:15:16 sbrown^ ^ ./common.h:43./common.h::168:: 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 ^ ./common.h:45:1:/* Added portions to separate out the correlation and exchange energy at the warning^: '/*' within block comment [-Wcomment] ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* 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] /* end the calculation as well as do the consistency check on the integrated ^ /* ^./common.h :70./common.h::148:: 1warning:: '/*' 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 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^/* ^ ./common.h:./common.h53::176:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: 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 1.10 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] /* Modifications for KS DFT. Reading in 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 1.9 2001/01/04 14:13:34 sbrown: 78^: 1: ./common.hwarning:: 58'/*' within block comment [-Wcomment]: 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] /* Fixed the problem with iconv: The new versions of linux had iconv already /* ^^ ./common.h./common.h::5981::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global'/*' within block comment [-Wcomment] ^ /* ^ ./common.h:./common.h83::611:: 1warning:: warning'/*' 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1:/* Revision 1.7 2000/10/13 19:51:19 evaleev warning^: '/*' within block comment [-Wcomment] ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^./common.h :86:./common.h1::66 :warning1: :'/*' within block comment [-Wcomment] 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 is68 :^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 ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the/* ^ ^./common.h :90:1: ./common.hwarning:: 69'/*' 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: '/*' 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] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ /* density. ^./common.h :92:./common.h1::71 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* ^./common.h :96:./common.h1::72 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^/* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:97./common.h::1:73 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^^ ./common.h./common.h::7498::11:: warningwarning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* 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 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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). ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^./common.h :78:./common.h1::104 :warning1: '/*' within block comment [-Wcomment]: 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] /* ^/* in G94 and also fixed restarting so that if you have different wavefuntions, ^./common.h :81:./common.h1::105 :warning1: :'/*' within block comment [-Wcomment] 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: 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] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: 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 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: 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] /* 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ /* matrices. Also added error message and exit if direct rohf singlet is./common.h :^112 :1: ./common.hwarning:: 87'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. /* other refrences have been added for UHF.^ ^ ./common.h:88./common.h::1113:: 1warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114/* --Joe Kenny: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^/* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h./common.h::11591::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:/* map) This entailed adding a pointer array right after the header in the SCF1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: 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]/* Functions were added to libfile30 to account for this and they are ^ /* ^./common.h :118./common.h::199:: 1warning:: '/*' within block comment [-Wcomment]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] /* 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: /* 3. Updated and fixed all of the problems associated with my previous'/*' within block comment [-Wcomment] ^ /* ./common.h^: 121:./common.h1::102 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 123:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions,/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^^ ./common.h./common.h::105124::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^^ ./common.h:125./common.h::1:106 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^/* ^ ./common.h:126./common.h::1108:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: 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 1.7 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] /* ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways../common.h :^130 :1:./common.h :warning110: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: 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] /* 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 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115/* Changed the default symmetric orthogonalization to the canonical: 1^: warning: '/*' within block comment [-Wcomment]./common.h :135:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^^ ./common.h./common.h::116136::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* section of file30 that pointed to all of the data for the SCF caclulation. ^^ ./common.h:117./common.h:1::137 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* 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 ^^ ./common.h:./common.h118::1381::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: 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] /* 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h/* Revision 1.3 1999/08/11 18:39:03 evaleev: 125^: 1: warning./common.h: :'/*' within block comment [-Wcomment]146 :1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix./* guess at any multplicity in a highspin case, provided enough electrons. ^^ ./common.h:126:./common.h1:: warning147: :'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:/*127 :^1 : ./common.hwarning:: 148'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ /* Revision 1.2 1999/07/24 18:13:49 crawdad ./common.h^: 128:1./common.h:: 149warning:: 1'/*' 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: 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 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h/* -Daniel: 131^: 1:./common.h :warning151: :'/*' 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] /* ^ ./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] 139 warnings generated. /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. In file included from uhf_iter.cc:97: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] dmatuhf.cc:12:1: warning: '/*' within block comment [-Wcomment]g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib schmit.cc | sed 's/^schmit.o/schmit.o schmit.d/g' > schmit.d /* 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: /* Revision 1.5.8.1 2004/04/10 19:41:32 crawdad'/*' within block comment [-Wcomment] ^ /* ^ dmatuhf.cc:./common.h13::161::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] 139 warnings generated. /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: 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] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ /* -TDC ^./common.h :22:dmatuhf.cc1::18 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen ^ /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.dmatuhf.cc :^20 :1:./common.h :warning23: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ dmatuhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ /* The backtransformation of the DIIS error vectors to the AO basis was not dmatuhf.cc^: 22:1./common.h:: 24warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: /* Revision 1.4 2000/12/05 19:40:03 sbrown'/*' within block comment [-Wcomment] ^ dmatuhf.cc:23:1: 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] /* Added Unrestricted Kohn-Sham DFT. ^ dmatuhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ dmatuhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Modifications for KS DFT. 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/* passes all test cases on my systems.: '/*' within block comment [-Wcomment]^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.2 2000/06/02 13:32:15 kenny ^./common.h :33:dmatuhf.cc1::29 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:31:1: 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 ^ dmatuhf.cc:32:1: 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmatuhf.cc:33:1: 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, ^ /* Merging the gbye-file30 branch into the main trunk. ^dmatuhf.cc :34:./common.h1::38 :warning1: :'/*' 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmatuhf.cc:35:1: 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/* matrices. Also added error message and exit if direct rohf singlet is: '/*' within block comment [-Wcomment]^ dmatuhf.cc:36:1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: 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/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: '/*' within block comment [-Wcomment]^ ./common.h/*: 45^: 1: dmatuhf.ccwarning:: 39'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46/* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev: 1^: warning: dmatuhf.cc'/*' within block comment [-Wcomment]: 40:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1/* Started PSI 3 repository: ^warning : '/*' within block comment [-Wcomment] dmatuhf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:42:1: 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 1.2 1999/11/17 19:40:46 evaleev ^ dmatuhf.cc:43:1: 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] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmatuhf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ /* ^./common.h :52dmatuhf.cc::145:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1/* Revision 1.1 1999/11/02 23:55:56 sbrown: ^warning : '/*' within block comment [-Wcomment] dmatuhf.cc:46:/*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/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: '/*' within block comment [-Wcomment]^ dmatuhf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ dmatuhf.cc:48:1: 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] /* 1. Added the capability to do UHF. All of the features available with the ^ dmatuhf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: 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] /* 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ dmatuhf.cc:53:1: 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:/* section of file30 that pointed to all of the data for the SCF caclulation. warning^: '/*' within block comment [-Wcomment] dmatuhf.cc:54:/*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]/* 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] /* 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] In file included from formg_direct.cc:9: /* 3. Updated and fixed all of the problems associated with my previous./common.h :^10 :1dmatuhf.cc:: 58:warning1: : '/*' within block comment [-Wcomment]warning : /* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment] ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of /* Revision 1.16 2004/05/03 04:32:40 crawdad^ ^ dmatuhf.cc:59:1: ./common.hwarning/* Added portions to separate out the correlation and exchange energy at the: : '/*' within block comment [-Wcomment]11 ^ :1:./common.h :warning69: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ dmatuhf.cc:60:1: /* Major mods based on merge with stable psi-3-2-1 release. Note that thiswarning : '/*' within block comment [-Wcomment]^/* end the calculation as well as do the consistency check on the integrated ^ ./common.h./common.h::1270::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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ dmatuhf.cc:61:1: 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 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ dmatuhf.cc:62:1: /* 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 ^/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:15./common.h::174:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: 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/* calculations. Only done for the RHF case.: 64^: 1: ./common.hwarning:: 75'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^./common.h :76:./common.h1::17 :warning1: :'/*' within block comment [-Wcomment] 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] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^/* Added a version of CSCF that can work with CINTS. ^ ./common.h:dmatuhf.cc18::661::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -Ed ^ dmatuhf.cc:67:1: 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] /* Modifications for KS DFT. Reading in 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] /* ^ /* when linear dependencies are present. ./common.h^: 79:1:./common.h :warning20: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: '/*' within block comment [-Wcomment]^ /*./common.h :^22 :1:./common.h :warning: 82'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23/* 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1:/* 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] /* 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/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: '/*' within block comment [-Wcomment]^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:/* passes all test cases on my systems.89 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]31 :1: /*warning : ^ '/*' within block comment [-Wcomment] ./common.h:90:1: warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:/* Revision 1.10 1999/11/11 21:15:13 localpsi35 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]97 :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] /* 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] /* 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] /* 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 1.12.2.2 2002/11/23 21:54:45 crawdad/* that contains my psi files. ^^ ./common.h./common.h::41101::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC /* Revision 1.9 1999/11/04 19:24:28 localpsi^ ^ ./common.h:43./common.h::1103:: 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 ^ ./common.h:45:1: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mixwarning : ^'/*' within block comment [-Wcomment] ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^/* in G94 and also fixed restarting so that if you have different wavefuntions, ^./common.h :48:1./common.h:: 105warning:: 1'/*' 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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/* wavefunctions are different, it will guess again.: ^warning : '/*' within block comment [-Wcomment] ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: 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 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: 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] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev/* ^^ ./common.h./common.h::11155::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^/* 1. Added the capability to do UHF. All of the features available with the ^./common.h :57:./common.h1::112 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ /* other refrences have been added for UHF../common.h :^58 :1:./common.h :warning113: :'/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* 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] /* 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ /* section of file30 that pointed to all of the data for the SCF caclulation. ./common.h^: 63:1./common.h:: 117warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:64:1: 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] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: 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] /* 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 1.7 1999/11/02 18:10:12 evaleev ^ /* ^./common.h :128./common.h::167:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.6 2000/08/23 17:15:16 sbrown ^^ ./common.h:130./common.h::168:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: 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/* end the calculation as well as do the consistency check on the integrated: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.5 1999/08/17 19:04:13 evaleev./common.h :^72 :1:./common.h :warning134:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be /* Revision 1.4 2000/06/22 22:14:58 evaleev^ ^ ./common.h:./common.h137::177:: 1warning:: 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:138:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in 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/* longer a square matrix. Had to rework some routines in libfile30, and add some.: 79^: 1: ./common.hwarning:: 139'/*' 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] /* ^ ./common.h:82:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT1 :^ warning: '/*' within block comment [-Wcomment]./common.h :140:1: 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] /* 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^168 warnings./common.h generated. :144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: 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 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147/* attempted since it doesn't work.: 1:^ warning: '/*' within block comment [-Wcomment]./common.h :88:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :148:1: 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 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:/* Increased the MAX_BASIS and MAXIOFF to 40961 :^ warning: '/*' within block comment [-Wcomment]./common.h :92:1: warning: '/*' within block comment [-Wcomment] /* -Daniel/* ^^ ./common.h:./common.h151::961::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] In file included from init_uhf.cc:15: ./common.h:10:1: warning: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT'/*' within block comment [-Wcomment] ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: 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/* Major mods based on merge with stable psi-3-2-1 release. Note that this: 1^: warning./common.h: :'/*' within block comment [-Wcomment]12: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: 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 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: 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] /* 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/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: ^145 :1./common.h:: 18warning:1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h/* Revision 1.3 1999/08/11 18:39:03 evaleev: 19:^1 : warning: '/*' within block comment [-Wcomment] ./common.h:146:1: 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] /* 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h/* The backtransformation of the DIIS error vectors to the AO basis was not: ^149 :1./common.h:: 24: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] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict./* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ^ ./common.h:28:1:./common.h warning:: '/*' within block comment [-Wcomment]150 :1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Removing libfile30 from the repository. I believe that all code 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] In file included from diis2_uhf.cc:22: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: 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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: 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] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: 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] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^/* wavefunctions are different, it will guess again. ^ ./common.h:./common.h15::1071::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* /*^ ^ ./common.h./common.h::108:161:: warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: ^17 :./common.h1:110:: 1:warning warning: : '/*' within block comment [-Wcomment] '/*' 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:/* other refrences have been added for UHF. ^18 :./common.h:1113::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: 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] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation./* ^^ ./common.h:117:./common.h1:: 21warning: :'/*' within block comment [-Wcomment]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 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:/* incorporated in this code.1 :^ warning./common.h: :119'/*' within block comment [-Wcomment]: 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: 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 ^ /* occupation. The keword REFERENCE and MULTP can now be used to indicate any./common.h ^: 24./common.h::1123:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: 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] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: /* ROHF calculation) This code was moved to occ_fun.c. The code can also'/*' within block comment [-Wcomment] ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad /* guess at any multplicity in a highspin case, provided enough electrons.^ ^ ./common.h:126./common.h::1:28 warning:: '/*' within block comment [-Wcomment]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]/* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: 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] /* ^ /* to the library have also been properly removed. The current version./common.h :133^: 1: warning: '/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning/* -TDC: '/*' within block comment [-Wcomment] ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^./common.h :./common.h36::139:11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^./common.h :37:1./common.h:: 140warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: /* and a whole bunch of other codes has to be fixed to work with such basis sets.warning : ^ '/*' within block comment [-Wcomment] ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* -TDC/* ^^ ./common.h:142./common.h::1:39 :warning: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: 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 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: 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] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: /* Revision 1.3 1999/08/11 18:39:03 evaleevwarning : ^'/*' within block comment [-Wcomment] ./common.h:/*146 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]44 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1/* 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] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* Revision 1.2 1999/07/24 18:13:49 crawdad./common.h :^47 :1: ./common.hwarning:: 149'/*' within block comment [-Wcomment]: 1: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49/* 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] /* -Daniel ^ ./common.h:151:1: 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] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* 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] shalf.cc:9:1: 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 2004/05/03 04:32:40 crawdad ^ shalf.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Modifications for KS DFT. Reading in 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] /* 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] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ /* ^./common.h :80shalf.cc::115:: 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] /* Revision 1.3.6.4 2004/04/21 15:45:07 evaleev ^ shalf.cc:16:1: 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 DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ shalf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:/* AO basis, to avoid difficulties of transforming between MO and AO bases84 :^1 : warning: shalf.cc'/*' within block comment [-Wcomment]: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: 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] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ shalf.cc:23:1: /* attempted since it doesn't work.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] /* into the orthogonal AO basis. This code converges faster for test cases ^ shalf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ shalf.cc:25:/* Increased the MAX_BASIS and MAXIOFF to 40961 :^ warning: '/*' within block comment [-Wcomment] ./common.h:92:1: warning: '/*' within block comment [-Wcomment]/* -TDC ^ /*shalf.cc :^26 :1:./common.h :warning96: :'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^ shalf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: /* Revision 1.3.6.2 2004/04/09 00:16:29 evaleevwarning : ^'/*' within block comment [-Wcomment] shalf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Added messages explaining why DGETRF and DGETRI most likely fail. ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^shalf.cc :29:./common.h1::98 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^/* ^shalf.cc :30:./common.h1::99 :warning1: :'/*' within block comment [-Wcomment] 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] /* 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^/* that contains my psi files. ^ shalf.cc:./common.h32::1011::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi/* The backtransformation of the DIIS error vectors to the AO basis was not ^^ ./common.h:shalf.cc103::331:: 1warning:: '/*' within block comment [-Wcomment]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:/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix36 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 104:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/11/24 22:52:17 crawdad ^ shalf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad ^ shalf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ /* Removal of mxcoef stuff for chkpt runs../common.h :^107 :1: shalf.ccwarning: :'/*' within block comment [-Wcomment]42 :1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:108:1: /* -TDCwarning : ^'/*' within block comment [-Wcomment] shalf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:44:1: 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 1.2 2000/10/13 19:51:22 evaleev ^ shalf.cc:45:1: 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] /* 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] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev'/*' within block comment [-Wcomment] ^ shalf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository /* other refrences have been added for UHF.^ ^ shalf.cc:./common.h49::1131::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^/* ^ shalf.cc:50./common.h::1114:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:18 evaleev ^ shalf.cc:51:1: 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] /* Changed the default symmetric orthogonalization to the canonical ^ shalf.cc:52:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ shalf.cc:53:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ shalf.cc: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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ shalf.cc:55:/* incorporated in this code.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: 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]/* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: 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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any /*^ ^ ./common.h:shalf.cc123::591::1 :warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/11 18:39:03 evaleev ^ shalf.cc:60:1: 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] /* 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ shalf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ /* Added a version of CSCF that can work with CINTS. ./common.h^: 126:1shalf.cc:: 64warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:127/* -Ed: 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: 139 warnings165 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 scf_input.cc | sed 's/^scf_input.o/scf_input.o scf_input.d/g' > scf_input.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 139 warnings generated. In file included from phases.cc:9: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] warnings generated. /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] '/*' 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] /* 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/* 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 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: /* AO basis, to avoid difficulties of transforming between MO and AO bases '/*' within block comment [-Wcomment]^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:/* when linear dependencies are present.135 :^1 :./common.h :warning20: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad '/*' within block comment [-Wcomment]^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: 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] /* 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right./* longer a square matrix. Had to rework some routines in libfile30, and add some. ^^ ./common.h./common.h::13925::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: /* 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:27:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* Revision 1.15 2003/08/17 22:57:37 crawdad ^^ ./common.h:./common.h141::281::1 :warning : warning'/*' 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/* Removing libfile30 from the repository. I believe that all code reference ^^ ./common.h./common.h::29143:1::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^^ ./common.h./common.h::30144::1:1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^/* -TDC ^ ./common.h:146./common.h::132:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: 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 1.14 2002/12/22 17:01:14 evaleev ^^ ./common.h:./common.h148::341::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] 202g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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 rdone.cc | sed 's/^rdone.o/rdone.o rdone.d/g' > rdone.d In file included from check_rot.cc:20: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1/* 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:g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ /* Removal of mxcoef stuff for chkpt runs../common.h :^ 149:1./common.h:: 42warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.:43: ^ 1:./common.h: 150:warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /*/* -Daniel ^^ ./common.h./common.h::44151::11:: warning : warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]/* ^ /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion.sdot.cc :^9 :1./common.h:: warning46: :'/*' within block comment [-Wcomment]1 : warning: /* Revision 1.2 1999/08/17 19:04:18 evaleev'/*' within block comment [-Wcomment] ^ In file included from /* -TDC shalf.ccsdot.cc^:: 7110: ./common.h:1:./common.h:47: :10warning1:1: ::'/*' within block comment [-Wcomment] warningwarning: '/*' within block comment [-Wcomment]: /* Changed the default symmetric orthogonalization to the canonical /*'/*' within block comment [-Wcomment] ^^ /* Revision 1.16 2004/05/03 04:32:40 crawdad./common.h :48sdot.cc::111:: 1 :warning : ^'/*' within block comment [-Wcomment] warning./common.h:11: '/*' within block comment [-Wcomment]/* Revision 1.12 2002/04/03 02:06:01 janssen :^1: ./common.h :/* orthogonalization. Now, if near-linear dependencies in the basis are found,49 warning:^1 : :sdot.cc :warning12: :'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]: warning: /* Finish changes to use new include paths for libraries. '/*' within block comment [-Wcomment]/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^^ ./common.h :50/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be./common.h: ^1:12: sdot.ccwarning:: 1::13 ::1: warning: warning warning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* version has not been fully tested and some scf-optn test cases do not run ^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^^./common.h: 17 :sdot.cc./common.h1::14 :warning1: :'/*' within block comment [-Wcomment] warning : :13:'/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some../common.h :^18:1 :1: sdot.cc:warning : warning: '/*' within block comment [-Wcomment]15 :1'/*' within block comment [-Wcomment] : /* AO basis, to avoid difficulties of transforming between MO and AO bases warning/* correctly beccause of changes in mid-March 2004 to optking.^ ^: ./common.h:./common.h19::'/*' within block comment [-Wcomment]1 :14 warning/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: '/*' within block comment [-Wcomment]: 1:^ sdot.cc /* when linear dependencies are present.warning :^16 :./common.h: :'/*' within block comment [-Wcomment]1 : /* -TDC20 :warning: 1'/*' within block comment [-Wcomment]:^ warning./common.h: :15'/*' within block comment [-Wcomment]: 1/* /* and a whole bunch of other codes has to be fixed to work with such basis sets.^: warning./common.h ^: 21: :'/*' within block comment [-Wcomment]1 sdot.cc:/* :warning: 17^'/*' within block comment [-Wcomment]:1 ./common.h: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdadwarning: : ^'/*' within block comment [-Wcomment]16 :1/*'/*' within block comment [-Wcomment] ^:/* ^warning : '/*' within block comment [-Wcomment]./common.hsdot.cc::5118 ::1:1 :warning : '/*' within block comment [-Wcomment]warning/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev : '/*' within block comment [-Wcomment] ^/* Revision 1.11 2002/03/25 02:51:57 janssen ./common.h:^ 17:./common.h1:52::1: warning: ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1In file included from guess.cc:: warning17: '/*' within block comment [-Wcomment]: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h/* Revision 1.16 2004/05/03 04:32:40 crawdad: 24^: 1: ./common.hwarning:11:: 1:'/*' within block comment [-Wcomment] warning: /* mathematically right.'/*' within block comment [-Wcomment] ^ ./common.h:/* Major mods based on merge with stable psi-3-2-1 release. Note that this25 :1^: ./common.h:warning: '/*' within block comment [-Wcomment]12: 1: warning/* -TDC and EFV: ^'/*' within block comment [-Wcomment] ./common.h:26:1: /* version has not been fully tested and some scf-optn test cases do not runwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 13^: 1:./common.h :warning27: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ /* Revision 1.15 2003/08/17 22:57:37 crawdad./common.h: 14^: 1./common.h:: 28:warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h/* Removing libfile30 from the repository. I believe that all code reference: 15^: 1./common.h: :warning29:1: :'/*' within block comment [-Wcomment] warning: /* '/*' within block comment [-Wcomment]^ ./common.h:16:1: /* to the library have also been properly removed. The current versionwarning : '/*' within block comment [-Wcomment]^ ./common.h:30/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev:1 ^: warning: ./common.h:'/*' within block comment [-Wcomment] 17:1:/* passes all test cases on my systems. warning^ : '/*' within block comment [-Wcomment]./common.h :31:1:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in warning ^: '/*' within block comment [-Wcomment]./common.h :18:/* -TDC1: ^warning : ./common.h'/*' within block comment [-Wcomment]:32: 1: warning: '/*' within block comment [-Wcomment]/* AO basis, to avoid difficulties of transforming between MO and AO bases ^ /* ./common.h:19^:1 ./common.h: warning:: 33'/*' within block comment [-Wcomment] :1: /* when linear dependencies are present.warning: '/*' within block comment [-Wcomment]^ ./common.h:20/* Revision 1.14 2002/12/22 17:01:14 evaleev: 1:^ warning./common.h: '/*' within block comment [-Wcomment] :34/* ^:1 : ./common.hwarning: :'/*' within block comment [-Wcomment]21 :1: warning: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. '/*' within block comment [-Wcomment]^ ./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad :35:^1 :./common.h :warning22: :1'/*' within block comment [-Wcomment]: /* ^warning : '/*' within block comment [-Wcomment]./common.h :36:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.1: warning^: '/*' within block comment [-Wcomment] ./common.h:23/* Revision 1.13 2002/11/24 22:52:17 crawdad:1: ^ warning: '/*' within block comment [-Wcomment]./common.h:37 :1: /* The backtransformation of the DIIS error vectors to the AO basis was notwarning ^: '/*' within block comment [-Wcomment] ./common.h:24:/* Merging the gbye-file30 branch into the main trunk.1 :^ warning: ./common.h'/*' within block comment [-Wcomment]:38 :1/* mathematically right. ^: warning./common.h: '/*' within block comment [-Wcomment]: 25:1/* -TDC: ^ warning: '/*' within block comment [-Wcomment]./common.h :39/* -TDC and EFV: 1^: ./common.h:warning26: :'/*' within block comment [-Wcomment]1 :/* warning: '/*' within block comment [-Wcomment]^ ./common.h/*: 40^ :1./common.h:27:: 1warning:: '/*' within block comment [-Wcomment] warning: /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad'/*' within block comment [-Wcomment] ^ ./common.h/* Revision 1.15 2003/08/17 22:57:37 crawdad: 41^ :1:./common.h :warning28:1: :'/*' 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: 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 /* 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:139 warnings31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ generated. ./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 ^ /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev./common.h :^45 :1sdot.cc:: 19:warning1: :'/*' within block comment [-Wcomment] warning: /* Minor fixes related to libchkpt conversion. '/*' 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 ^ ./common.h:/* Added a version of CSCF that can work with CINTS.46 :^ 1:sdot.cc: 20warning:: 1'/*' within block comment [-Wcomment]: /* -TDCwarning: '/*' within block comment [-Wcomment] ^ /* -Ed ./common.h^:In file included from 47:dmatuhf.cc1:: 75warning: : ./common.h'/*' within block comment [-Wcomment]: 10/* :^1: ./common.h:warning48: :'/*' within block comment [-Wcomment]1 : warning: /* Revision 1.16 2004/05/03 04:32:40 crawdad '/*' within block comment [-Wcomment]^ ./common.h:/* Revision 1.12 2002/04/03 02:06:01 janssen11 ^: 1:./common.h :49warning:: 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] ^ ./common.h:/* Finish changes to use new include paths for libraries.12 :1^: ./common.hwarning:: 50'/*' within block comment [-Wcomment]: 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::151::1 warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. /* Revision 1.11 2002/03/25 02:51:57 janssen^ ^ ./common.h./common.h:14::521:1:: warning: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* -TDC ^ /* libciomr.h -> libciomr/libciomr.h ./common.h:^15 :1./common.h::53 :warning1: : '/*' within block comment [-Wcomment] warning/* : ^'/*' within block comment [-Wcomment] ./common.h:/*16 ^ :1./common.h:: warning54: :1'/*' within block comment [-Wcomment]: warning: /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev '/*' within block comment [-Wcomment]^ ./common.h:17/* Revision 1.10 2001/06/29 20:39:27 evaleev: 1^: ./common.hwarning:: 55'/*' within block comment [-Wcomment]:1 : warning: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in '/*' within block comment [-Wcomment]^ ./common.h:18/* Modified cscf to use libpsio to store supermatrix files.:1 :^ warning./common.h: '/*' within block comment [-Wcomment]: 56:1: warning/* AO basis, to avoid difficulties of transforming between MO and AO bases : ^'/*' within block comment [-Wcomment] ./common.h/*:19 :^1 :./common.h :warning57:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* when linear dependencies are present. ^ ./common.h/* Revision 1.9 2001/01/04 14:13:34 sbrown :20^ :1./common.h:: 58warning:: '/*' within block comment [-Wcomment]1scf_iter_2.cc :: /*warning14 ^: : '/*' within block comment [-Wcomment]1: ./common.h: 21warning:: /* Fixed the problem with iconv: The new versions of linux had iconv already1'/*' within block comment [-Wcomment] : ^ warning : '/*' within block comment [-Wcomment]./common.h :59/* Revision 1.2 2002/03/25 02:17:36 janssen :/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^1^ : scf_iter_2.ccwarning./common.h:: :22:15'/*' within block comment [-Wcomment]1: :1 : warning: warning: /* assigned to something else so I changed all references of it to scf_conv.'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ./common.h/* Get rid of tmpl. Use new naming scheme for libipv1 includes.^: 60^:./common.h 1:scf_iter_2.cc:23:: warning16:1: 1:'/*' within block comment [-Wcomment]: warning : /*warning'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment] ./common.h/* The backtransformation of the DIIS error vectors to the AO basis was not :/*^61 :^./common.h: 124:scf_iter_2.cc: :1warning17::: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]warning /* Revision 1.8 2000/12/05 19:40:02 sbrown: '/*' within block comment [-Wcomment]^/* mathematically right. ^./common.h :/* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev62./common.h: :25^1: :1scf_iter_2.cc :: warning18warning: :: '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment] : warning/* -TDC and EFV: /* Added Unrestricted Kohn-Sham DFT. '/*' within block comment [-Wcomment] ^ ^ ./common.h./common.h::26/* Started PSI 3 repository63:: 11^:: scf_iter_2.ccwarning: :19^scf_iter.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2004/05/03 04:32:40 crawdad ^ scf_iter.cc:10warning139: warnings'/*' within block comment [-Wcomment] generated. /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] :/* Revision 1.5 2000/07/10 18:03:30 sbrown 1^: warning./common.h: :'/*' within block comment [-Wcomment]73 :1: /* Major mods based on merge with stable psi-3-2-1 release. Note that thiswarning : '/*' within block comment [-Wcomment]^ scf_iter.cc:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT11 :^1 : ./common.h:warning74: :'/*' within block comment [-Wcomment]1 : warning/* version has not been fully tested and some scf-optn test cases do not run ^: '/*' within block comment [-Wcomment] scf_iter.cc:12/* calculations. Only done for the RHF case.: 1^: ./common.hwarning:: 75'/*' within block comment [-Wcomment] :1: warning/* correctly beccause of changes in mid-March 2004 to optking.: '/*' within block comment [-Wcomment]^ /*scf_iter.cc :13^: 1:./common.h :warning76: :'/*' within block comment [-Wcomment]1 : warning/* -TDC: '/*' within block comment [-Wcomment] ^ scf_iter.cc/* Revision 1.4 2000/06/22 22:14:58 evaleev:14 :^1: ./common.hwarning:77: :'/*' within block comment [-Wcomment]1 :/* warning : ^'/*' within block comment [-Wcomment] scf_iter.cc:15:1: 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:/* Revision 1.9.8.2 2004/04/21 15:45:07 evaleev 1^: warningscf_iter.cc:: 16'/*' within block comment [-Wcomment]: 1/* :^ warning./common.h:: 79'/*' within block comment [-Wcomment]: 1: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than inwarning : ^'/*' within block comment [-Wcomment] scf_iter.cc:/* Revision 1.3 2000/06/02 13:32:14 kenny ^17: 1:./common.h: 80warning:: '/*' within block comment [-Wcomment] 1: warning /* AO basis, to avoid difficulties of transforming between MO and AO bases: '/*' within block comment [-Wcomment]^ ./common.h:scf_iter.cc/*: 4518^:: 1'/*' within block comment [-Wcomment]1:: ./common.hwarningwarning: : : 81'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/*: 1 :^ warning: '/*' within block comment [-Wcomment]./common.h :27:1/*: ^warning/* when linear dependencies are present. : ^'/*' within block comment [-Wcomment] ./common.h /* Minor fixes related to libchkpt conversion.:scf_iter.cc82 ::^191 ::1 :warning : ./common.hwarning'/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment]46 :1: /*warning/* Revision 1.15 2003/08/17 22:57:37 crawdad ^: ^'/*' within block comment [-Wcomment] scf_iter.cc./common.h/* -TDC:: rotate_vector.cc2028^: ::1./common.h19:::: 1warning47warning:: : '/*' within block comment [-Wcomment]: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global'/*' within block comment [-Wcomment] 1 warning:: ^ '/*' within block comment [-Wcomment]warning./common.h/* Revision 1.9.8.1 2004/04/06 21:29:05 crawdad: :'/*' within block comment [-Wcomment]83^ : /*1 :^scf_iter.cc :warning21 : :'/*' within block comment [-Wcomment]1./common.h/* Removing libfile30 from the repository. I believe that all code reference :: 48 :^1warning :: '/*' within block comment [-Wcomment]./common.h/* Revision 1.2 1999/08/17 19:04:17 evaleev : warning29^: : '/*' within block comment [-Wcomment]1 :rotate_vector.cc :warning10: :'/*' within block comment [-Wcomment]1 : /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use ofwarning : ^'/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect../common.h :^84/* Revision 1.12 2002/04/03 02:06:01 janssen : 1^:scf_iter.cc :warning22: :./common.h'/*' within block comment [-Wcomment]: 149/* to the library have also been properly removed. The current version: : 1^warning:/* Changed the default symmetric orthogonalization to the canonical : '/*' within block comment [-Wcomment]warning^ ./common.h : :rotate_vector.cc'/*' within block comment [-Wcomment]30:: 111::1 :warning/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, : '/*' within block comment [-Wcomment]warning^: '/*' within block comment [-Wcomment] ./common.h/* The backtransformation of the DIIS error vectors to the AO basis was not: 85^: 1:/* Finish changes to use new include paths for libraries. scf_iter.cc warning:^: /* passes all test cases on my systems.23 '/*' within block comment [-Wcomment] : ^1./common.h :: 50warning/* orthogonalization. Now, if near-linear dependencies in the basis are found,:: ./common.h 1'/*' within block comment [-Wcomment]^:: 31 :warning1: :rotate_vector.cc:'/*' within block comment [-Wcomment] /* mathematically right. 12warning :: ^'/*' within block comment [-Wcomment]/*1 /* but avoids problems when accuracy is switched and we have to wipe out density : ^scf_iter.cc ^ /* -TDC:warning./common.h : '/*' within block comment [-Wcomment] 24:./common.h^51:: :861'/*' within block comment [-Wcomment]:1:./common.h 1:::warning : warning32warning'/*' within block comment [-Wcomment]: :: '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^/* -TDC and EFV ^./common.h :33:scf_iter.cc1::25 :warning1: :'/*' within block comment [-Wcomment]/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be /* libciomr.h -> libciomr/libciomr.h warning ^^: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen/* rotate_vector.cc^ ^:./common.h 13:./common.h:scf_iter.cc1::53:5226::1 :1warning:: 1warning/* 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^ warning warning ^: : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] :./common.h87: 34::11::/* warning^warning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.h:/* Revision 1.9 2002/04/03 02:06:01 janssen54 :^1 : warning: scf_iter.cc'/*' within block comment [-Wcomment]: 27/* libciomr.h -> libciomr/libciomr.h: 1^: warning: '/*' within block comment [-Wcomment]./common.h :53:1: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning: '/*' within block comment [-Wcomment]^/* attempted since it doesn't work. ^ /* rotate_vector.cc^./common.h: :1488:./common.h::/* Revision 1.10 2001/06/29 20:39:27 evaleev1154 :^: :warning warning1: warning: :'/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries../common.h : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:^ warning55 :/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: 1'/*' within block comment [-Wcomment] scf_iter.cc:^ /* --Joe Kenny : warning28./common.h^: : :1'/*' within block comment [-Wcomment]35 ::./common.h 1::89warning :: warning'/*' within block comment [-Wcomment]1: :'/*' within block comment [-Wcomment] warning/*: /*'/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev^^ /* longer a square matrix. Had to rework some routines in libfile30, and add some../common.h^:/* scf_iter.cc 36 ^:/* Modified cscf to use libpsio to store supermatrix files. /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in:^1 29 ./common.h./common.h ::rotate_vector.cc:^:^90 :warning1 : 55./common.h::115: :156:::1 ::'/*' within block comment [-Wcomment]warning./common.h warning 1 : :warningwarning18: : :'/*' within block comment [-Wcomment] : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]1 /*: :^'/*' within block comment [-Wcomment] warning./common.h: :'/*' within block comment [-Wcomment]57 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad/* Revision 1.8 2000/07/10 18:03:34 sbrown ^^ ./common.h/* Revision 1.2 2000/03/28 15:45:31 evaleev:scf_iter.cc37 :^:30 1::1./common.h ::91/* Modified cscf to use libpsio to store supermatrix files.warning : /* Revision 1.9 2001/01/04 14:13:34 sbrown :warning^ '/*' within block comment [-Wcomment]^1: :'/*' 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./common.h::56 58::warning1^:^ 1: '/*' within block comment [-Wcomment] :warningrotate_vector.cc :./common.h: warning16: :'/*' within block comment [-Wcomment]19:'/*' within block comment [-Wcomment] :11::/* /* Merging the gbye-file30 branch into the main trunk.warning^: warning ./common.h^'/*' within block comment [-Wcomment]/* Enabling cscf to send over just the occupied SCF eigenvector for DFT : /* Increased the MAX_BASIS and MAXIOFF to 4096: '/*' within block comment [-Wcomment] 57^:^./common.h :138./common.hscf_iter.cc::92::: 31warning11: ::/* when linear dependencies are present.: '/*' within block comment [-Wcomment]1 /* Fixed the problem with iconv: The new versions of linux had iconv already warning^: :warning : ^'/*' within block comment [-Wcomment] schmit.cc'/*' within block comment [-Wcomment] ./common.hwarning::./common.h: /*20 /* -TDC:'/*' within block comment [-Wcomment] 11:^1 59^: :: 11 /* and a whole bunch of other codes has to be fixed to work with such basis sets../common.h:./common.h:warning : /* Revision 1.9 2001/01/04 14:13:34 sbrown: : ^warning^96warning39'/*' within block comment [-Wcomment] : :'/*' within block comment [-Wcomment]1: : /* calculations. Only done for the RHF case../common.h rotate_vector.cc:'/*' within block comment [-Wcomment] 1 :^/* ::58 17warning :^scf_iter.cc :: ./common.hwarning:: 21'/*' within block comment [-Wcomment]1:1::'/*' within block comment [-Wcomment] : 32 warning1: ::warning1/*'/*' within block comment [-Wcomment] : : warning^ : '/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]: ./common.h /* Revision 1.2 2000/10/13 19:51:22 evaleev '/*' within block comment [-Wcomment]: 40/*/* Revision 1.10 1999/11/11 21:15:13 localpsi ^/* assigned to something else so I changed all references of it to scf_conv. : ^^/* 1 ^:schmit.cc./common.h^rotate_vector.cc ::./common.h ::60scf_iter.cc:warning1297181::: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad:::331'/*' within block comment [-Wcomment] 1 1::^:warning : 1warning: 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 init_scf.cc | sed 's/^init_scf.o/init_scf.o init_scf.d/g' > init_scf.d warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/07/06 20:04:02 sbrown ^ ./common.h: :'/*' within block comment [-Wcomment] 22:1: /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) warning: ^ '/*' within block comment [-Wcomment]./common.h: 98:1: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^warningrdtwo.cc : :'/*' within block comment [-Wcomment]./common.h11: :/*1 23:^: 1warning: :./common.h '/*' within block comment [-Wcomment]: warning99: :'/*' within block comment [-Wcomment]/* Revision 1.4.4.1 2003/12/31 01:59:54 crawdad1 :^ warning/* The backtransformation of the DIIS error vectors to the AO basis was notrdtwo.cc: ^:'/*' within block comment [-Wcomment] 12 ./common.h::24/* OH and in case your wondering who localpsi is, it is the superuser on my pc1 :1:^ : warningwarning./common.h: :: '/*' within block comment [-Wcomment]100'/*' within block comment [-Wcomment] : 1:/* mathematically right. /* Removed use_iwl option, which was deprecated anyway. cscf now depends onlywarning^ : ^'/*' within block comment [-Wcomment]./common.h :rdtwo.cc25/* that contains my psi files.::13 1:^:1 ./common.h: warning:warning101: '/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment] 1 :/* -TDC and EFV warning/* on libpsio for its I/O functions. : ^'/*' within block comment [-Wcomment]^ ./common.h/*rdtwo.cc:26: :1^14: : ./common.h:1warning102:: : '/*' within block comment [-Wcomment]1warning :: /* '/*' within block comment [-Wcomment]warning^ : /* -TDC'/*' within block comment [-Wcomment] ^./common.h :27rdtwo.cc/* Revision 1.9 1999/11/04 19:24:28 localpsi:: 151^:: 1:warning./common.h : :warning'/*' within block comment [-Wcomment]103: : '/*' within block comment [-Wcomment]1: /* Revision 1.15 2003/08/17 22:57:37 crawdad /*warning ^: ^ '/*' within block comment [-Wcomment] ./common.hrdtwo.cc:16::28/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix1: ^:1: warning./common.hwarning: :: '/*' within block comment [-Wcomment]104'/*' within block comment [-Wcomment] :1 /* Revision 1.4 2002/12/06 15:50:32 crawdad: ^ /* Removing libfile30 from the repository. I believe that all code reference warning: rdtwo.cc:17'/*' within block comment [-Wcomment]^ : ./common.h1: :/* in G94 and also fixed restarting so that if you have different wavefuntions,warning29 : :^'/*' within block comment [-Wcomment]1 :./common.h: 105warning:/* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as: '/*' within block comment [-Wcomment]1 :^ warningrdtwo.cc/* to the library have also been properly removed. The current version: : '/*' within block comment [-Wcomment]18^ :1 /* everything works. Also if you specify no DOCC and SOCC and restart, if the:./common.h :30:^warning 1: '/*' within block comment [-Wcomment]:./common.h In file included from : sdot.cc106warning:/* necessary. This is new for the PSI3 execution driver.:: 25rdone.cc 1'/*' within block comment [-Wcomment]: :^9: ./common.h : :101warningrdtwo.cc/* passes all test cases on my systems.:: :: ^ 1'/*' within block comment [-Wcomment] 19./common.h: warning:: : 1/* wavefunctions are different, it will guess again.31warning'/*' within block comment [-Wcomment]: : :1: ^'/*' within block comment [-Wcomment] warning /* Revision 1.6 2002/12/06 15:50:32 crawdad warning: ./common.h/* Revision 1.16 2004/05/03 04:32:40 crawdad^: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]107^ rdone.cc/* -TDC: : /* -TDC110^ ./common.h: : ^:rdtwo.cc:20warning1 11:: ./common.h::'/*' within block comment [-Wcomment]1: 1 :32warning: warning:/*: '/*' within block comment [-Wcomment]: 1 warning '/*' within block comment [-Wcomment]:^: warning '/*' within block comment [-Wcomment]/* : ./common.h/* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as^:'/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this108 ^ :rdtwo.cc/*rdone.cc:^1:21 11: :^ : ./common.h11:warning./common.h: warning:12: :: :'/*' within block comment [-Wcomment]33:1warning1 :: : scf_iter.ccwarning:: 34'/*' within block comment [-Wcomment] :/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev1: ^ warningwarning: rotate_vector.cc:: '/*' within block comment [-Wcomment]19'/*' within block comment [-Wcomment]/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad :1: ^ /* Revision 1.14 2002/12/22 17:01:14 evaleev /* Added capabilities to send the eigenvector to cints for DFTwarning ./common.h : ^^:'/*' within block comment [-Wcomment]41 :scf_iter.cc./common.h1::/* Added a version of CSCF that can work with CINTS.:35 34: :^ 11warningrotate_vector.cc::: : '/*' within block comment [-Wcomment]20:warningwarning 1: : :'/*' within block comment [-Wcomment]/* Removal of mxcoef stuff for chkpt runs.'/*' within block comment [-Wcomment] ^ /* calculations. warning ^./common.h: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. :42'/*' within block comment [-Wcomment] scf_iter.cc::^/* -Ed361: : ^./common.h:1warning 35: : '/*' within block comment [-Wcomment] :warning/* -TDC 1: '/*' within block comment [-Wcomment]^: /*warning./common.h : '/*' within block comment [-Wcomment]:^ 43 :1/*scf_iter.cc: :warning^37:: 1'/*' within block comment [-Wcomment]./common.h: warning :36: /*:'/*' within block comment [-Wcomment] 1 ^: warning/* Revision 1.6 2000/07/05 21:47:31 sbrown ./common.h: ^:'/*' within block comment [-Wcomment] 44:scf_iter.cc/* Revision 1.13 2002/11/24 22:52:17 crawdad 1:38^::1 :./common.hwarning :: warning37'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]1: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdadwarning /* Enabled the code to export the SCF eigenvector to CINTS when doing DFT. : ^^'/*' within block comment [-Wcomment] ./common.hscf_iter.cc::/* Merging the gbye-file30 branch into the main trunk.4539 ::^11 :packit_o.cc./common.h:: warning:9 : 38:warning'/*' within block comment [-Wcomment]:1: 1:'/*' within block comment [-Wcomment]: /* Minor fixes related to libchkpt conversion. warning warning/* : ^: ^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.hscf_iter.cc::/* -TDC /* Revision 1.4 2002/12/06 15:50:32 crawdad4046^ :1: ^:1 ./common.h:: warningpackit_o.cc39warning: ::: '/*' within block comment [-Wcomment]101'/*' within block comment [-Wcomment] :: /* Revision 1.5 2000/06/27 21:12:33 evaleev 1warning: /* -TDC ^^: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ./common.hscf_iter.cc/*:: /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as 4147^ ::^./common.h:11 40::: packit_o.cc1 warning: ::warning'/*' within block comment [-Wcomment]11 : '/*' within block comment [-Wcomment] :warning: '/*' within block comment [-Wcomment] 1/* :/* . ^ ^ /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad warningscf_iter.cc:^: ./common.h:42 '/*' within block comment [-Wcomment]48:./common.h: :1:41:1:1 /* necessary. This is new for the PSI3 execution driver. :warning warning : '/*' within block comment [-Wcomment]^: warning /*'/*' within block comment [-Wcomment]: packit_o.cc '/*' within block comment [-Wcomment] :^12/* Removal of mxcoef stuff for chkpt runs. '/*' within block comment [-Wcomment]/* Revision 1.12 2002/04/03 02:06:01 janssenwarning:/* Revision 1.8 1999/11/02 23:55:55 localpsi scf_iter.cc: 1: ^ 43^:'/*' within block comment [-Wcomment] ^: ./common.h1./common.h:warning:./common.h:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: 4249: warning/* version has not been fully tested and some scf-optn test cases do not run :'/*' within block comment [-Wcomment]:109: ^1 1:^ '/*' within block comment [-Wcomment] ::1/* -TDC schmit.cc :./common.h :warningwarning /* Revision 1.4 2000/06/27 21:08:11 evaleev:^13: : warning 13 :'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]^:1packit_o.cc '/*' within block comment [-Wcomment] 1:: :scf_iter.cc/* -TDC 13 : ^:warning/* Finish changes to use new include paths for libraries.warning44 1: '/*' within block comment [-Wcomment]/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: : :^./common.h/* Fixed the problem with iconv: The new versions of linux had iconv already '/*' within block comment [-Wcomment]1 ::^ ./common.h /*warning 43 /*:^ : :warning 50^./common.h'/*' within block comment [-Wcomment]1: ::^ : '/*' within block comment [-Wcomment] 1./common.h/* correctly beccause of changes in mid-March 2004 to optking. 110 warning:: /*schmit.cc:: 59:^./common.h1'/*' within block comment [-Wcomment]warning^14 ::: ::1 61 :./common.h1'/*' within block comment [-Wcomment]/* Fixed a minor string manipulation problem in scf_input.c : ::/*packit_o.cc 1warning14warning :^:: :/*: warning^14 '/*' within block comment [-Wcomment]1 scf_iter.cc'/*' within block comment [-Wcomment]: :warning :^: '/*' within block comment [-Wcomment]1./common.h: 45/* :: warning'/*' within block comment [-Wcomment]./common.h: 44^: :1:warning'/*' within block comment [-Wcomment] 51:: 1: ./common.h'/*' within block comment [-Wcomment]/* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev/* -TDC:warning1: : :111/* Revision 1.8 2000/12/05 19:40:02 sbrown^^/* assigned to something else so I changed all references of it to scf_conv.warning'/*' within block comment [-Wcomment] : : warning^schmit.cc1./common.h^'/*' within block comment [-Wcomment]: /*/* Revision 1.3 2001/06/29 20:39:29 evaleev ::: '/*' within block comment [-Wcomment] warning ./common.h:1515./common.h ^: ^::60: '/*' within block comment [-Wcomment]:111packit_o.cc62scf_iter.cc /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad:::::15: 1 46:^warning::warningwarning/* Revision 1.11 2002/03/25 02:51:57 janssen: 1 1: : '/*' within block comment [-Wcomment]::./common.hwarning'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^ :: /* 1. Added the capability to do UHF. All of the features available with the warning /* warning45: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]^1 /* ./common.h: ^ :/* Started PSI 3 repository ^ 52 :warning./common.h./common.h::^16 1./common.h: :112/* Added Unrestricted Kohn-Sham DFT. :schmit.cc1:'/*' within block comment [-Wcomment]:61 : warning^:: :1 1/* Revision 1.3 2000/06/26 19:04:12 sbrown: 16'/*' within block comment [-Wcomment]warning: warning:: ./common.h/* necessary. This is new for the PSI3 execution driver. ^: 1'/*' within block comment [-Wcomment]/* Modified cscf to use libpsio to store supermatrix files. : warning'/*' within block comment [-Wcomment]:scf_iter.cc : 63^: '/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion. warning47: ^'/*' within block comment [-Wcomment]: :^ /* libciomr.h -> libciomr/libciomr.h 1rdone.cc:1 ^packit_o.cc/* : ^: :./common.hschmit.cc/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev12 ./common.hwarning: 53warning:: 16:::4617^: /* Revision 1.8 2000/12/05 19:40:02 sbrown'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]/* other refrences have been added for UHF. :11:: 1./common.h: : :^: 1^: warning /* :./common.h17warning:: warningwarning^ :./common.h: 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning113:: '/*' within block comment [-Wcomment] :./common.h: 62/* Added DFT capapbilities to interface with cints using direct scf:/*warning /*1::'/*' within block comment [-Wcomment] 1^/* -TDC : ^ 64^ :'/*' within block comment [-Wcomment]scf_iter.cc^ :warning 1./common.h: : /* Revision 1.2 1999/08/17 19:04:18 evaleev: warning'/*' within block comment [-Wcomment]packit_o.cc/* -TDC:48 warningrdone.cc^ : :'/*' within block comment [-Wcomment]54./common.h:: :1^:17 /*::'/*' within block comment [-Wcomment]13 ::1warning 147 1:schmit.cc: ^'/*' within block comment [-Wcomment]: :: /*: ^ 1warningwarning: warning18: ./common.h:scf_iter.cc/* Added Unrestricted Kohn-Sham DFT./* 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]: :^ 1 114warning/* Revision 1.7 2000/10/13 19:51:19 evaleev49: ./common.h::/*:: ./common.h : 18warning : 11'/*' within block comment [-Wcomment]:^1 :^1'/*' within block comment [-Wcomment]::./common.h:: 63: : 65 1/*:rdone.ccwarning:warning/* Revision 1.2 2000/06/22 22:15:01 evaleev: warning'/*' within block comment [-Wcomment]: warning/* Revision 1.10 2001/06/29 20:39:27 evaleev: : 1: 14 '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^^warning::^ : 1 ./common.h'/*' within block comment [-Wcomment]warning:./common.h:packit_o.cc : 48:/*55 warning:'/*' within block comment [-Wcomment]: /* Changed the default symmetric orthogonalization to the canonical: /*^ : ^1811^: '/*' within block comment [-Wcomment]/* Revision 1.2 2000/06/22 22:15:02 evaleev ::1 ^./common.hschmit.cc :/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for ascf_iter_2.ccwarning ::warning19 :/* AO basis, to avoid difficulties of transforming between MO and AO bases: 64^scf_iter.cc ::warning./common.h: :^20'/*' within block comment [-Wcomment]: 150: 19'/*' within block comment [-Wcomment]: :11::'/*' within block comment [-Wcomment]/* Revision 1.5 2002/04/03 02:06:01 janssen1 :./common.h :: 1 : :^warning : warning'/*' within block comment [-Wcomment]warning 115 :/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.1warning: : warningrdone.cc: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:/* when linear dependencies are present./* Revision 1.12 2002/04/03 02:06:01 janssen15 :/* Modified cscf to use libpsio to store supermatrix files.1warning^ ^: ^: '/*' within block comment [-Wcomment] warning./common.h./common.h: ^:./common.h:'/*' within block comment [-Wcomment] 56:20::: 149:'/*' within block comment [-Wcomment]./common.h 1:: :warning66: /* Revision 1.7 2000/10/13 19:51:19 evaleevwarning1::'/*' within block comment [-Wcomment] : 1^ warning'/*' within block comment [-Wcomment]/* orthogonalization. Now, if near-linear dependencies in the basis are found,: /*/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). : ./common.h^:'/*' within block comment [-Wcomment]65^ '/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries.warning/* : ^ : /* map) This entailed adding a pointer array right after the header in the SCF^1 :schmit.cc /* Revision 1.2 1999/08/17 19:04:17 evaleevwarning ./common.h^:'/*' within block comment [-Wcomment]57 :^1./common.h:::21 20: : packit_o.cc :^1'/*' within block comment [-Wcomment]1 :warningrdone.cc19 ./common.h:/* : /* Finish changes to use new include paths for libraries.^: :::warning scf_iter_2.cc116 '/*' within block comment [-Wcomment]^161::: warning::: 1 :./common.h 1 '/*' within block comment [-Wcomment]: 21'/*' within block comment [-Wcomment]::warningwarning: ./common.hwarning 167:: '/*' within block comment [-Wcomment]:: :50warning'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1 :: '/*' within block comment [-Wcomment]: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/*: ^/* Revision 1.9 2001/01/04 14:13:34 sbrown /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad '/*' 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] ^rdone.cc^^ scf_iter.cc : 17 /*./common.h::51packit_o.cc./common.h:: 22./common.h:581::/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be:1^:: :1 /* Changed the default symmetric orthogonalization to the canonical/* section of file30 that pointed to all of the data for the SCF caclulation. 20^ 66/* Revision 1.6 2000/08/23 17:15:16 sbrown: ./common.hwarning1:warning^ : ^1^:: : : 1scf_iter_2.cc : 51 :'/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.'/*' within block comment [-Wcomment]In file included from ./common.hscf_input.cc: :1177^ :/* Revision 1.3 2002/04/03 02:06:01 janssen: ./common.h1./common.h ^::: 10 23rdtwo.cc:warning::1: 122::'/*' within block comment [-Wcomment] : warningwarning1/* Functions were added to libfile30 to account for this and they are: : : '/*' 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 /* The backtransformation of the DIIS error vectors to the AO basis was not: ^ 118 ^/* Finish changes to use new include paths for libraries.: ./common.h1 ^ :./common.h:11:rdtwo.cc 24::warning:123: 1::1'/*' within block comment [-Wcomment]: : warning/* incorporated in this code.warningwarning: '/*' within block comment [-Wcomment] : : ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this /* mathematically right. ^./common.h/*^ : ^ ./common.h119./common.hrdtwo.cc:12::::112524:::1: :1warningwarning : : : warning: '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]/* -TDC and EFV/* /* version has not been fully tested and some scf-optn test cases do not run ^^/* Revision 1.2 2002/03/25 02:17:36 janssen ^ ./common.h:^./common.h:./common.h26 13::rdtwo.cc:1201:1:1:25: : warning:warning warning: 1: : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /*/* correctly beccause of changes in mid-March 2004 to optking.warning : ^/* 3. Updated and fixed all of the problems associated with my previous^ '/*' within block comment [-Wcomment] ./common.h^./common.h:/* Get rid of tmpl. Use new naming scheme for libipv1 includes.:27: 14 1./common.h:^: 121warning: '/*' within block comment [-Wcomment]rdtwo.cc::1:26 warning:: 1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^/* ^ ./common.h:122rdtwo.cc:1::27: 1warning: : '/*' within block comment [-Wcomment]warning : /* occupation. The keword REFERENCE and MULTP can now be used to indicate any'/*' within block comment [-Wcomment] ^ /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev schmit.cc./common.h :: :warning121warning::: ^123'/*' within block comment [-Wcomment]: :1'/*' within block comment [-Wcomment] 1: warning: rdtwo.cc: /* warning:'/*' within block comment [-Wcomment] warning: 28 ^: '/*' within block comment [-Wcomment]:1/* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev '/*' within block comment [-Wcomment] : ^./common.h /* Revision 1.11 2002/03/25 02:51:57 janssen :warning : packit_o.cc67^'/*' within block comment [-Wcomment]: :/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet 121 ./common.h::^:^ 1 52 /* Started PSI 3 repositorywarning:: : ./common.hschmit.cc ^:1'/*' within block comment [-Wcomment]:warning22:: : 1124rdtwo.cc: '/*' within block comment [-Wcomment]:: warning 29warning1/* Revision 1.6 2000/08/23 17:15:16 sbrown:: :: 1'/*' within block comment [-Wcomment]^ /* Started PSI 3 repository'/*' within block comment [-Wcomment] warning :: '/*' within block comment [-Wcomment]^./common.h : warning/* libciomr.h -> libciomr/libciomr.h68: packit_o.cc'/*' within block comment [-Wcomment]./common.h/* longer a square matrix. Had to rework some routines in libfile30, and add some. :'/*' within block comment [-Wcomment]warning: ^22: 1/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^:: : 68: /*1./common.h:1 ^ :'/*' within block comment [-Wcomment]schmit.cc:/* Revision 1.4 2002/03/06 22:44:41 sherrill1:warning ^ :53: ^ : ./common.hwarning23'/*' within block comment [-Wcomment]: warning :rdtwo.cc: : 1: warning125:1'/*' within block comment [-Wcomment]:rdone.cc: : 30'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment]:1: warning/*18 /* Fixed the problem with iconv: The new versions of linux had iconv already 1:: : warning1: ^'/*' within block comment [-Wcomment]^/* -TDC/* Added portions to separate out the correlation and exchange energy at the: : warning packit_o.cc'/*' within block comment [-Wcomment]warning: ^^warning: /*: '/*' within block comment [-Wcomment] ./common.h: 23: :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:./common.h ./common.h/* Added portions to separate out the correlation and exchange energy at the^:59:22 69 1 :::151./common.h^::11:: 54 ::warning 1warning:./common.h : /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT:warning: 1/* Revision 1.6 1999/11/02 23:55:59 localpsi:warning : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: /* guess at any multplicity in a highspin case, provided enough electrons.69^^ warning : 1: rdtwo.cc'/*' within block comment [-Wcomment]warning:^: 31 :schmit.cc ./common.h/* Add new keyword orthog_only = true to just orthogonalize orbitals and do'/*' within block comment [-Wcomment]: /*:: 241^warning: 126 :: : /* Revision 1.4 1999/11/02 23:55:59 localpsi^'/*' within block comment [-Wcomment]warning1: 1:'/*' within block comment [-Wcomment] rdone.cc^: : warning 19./common.h /* assigned to something else so I changed all references of it to scf_conv.: /* orthogonalization. Now, if near-linear dependencies in the basis are found,/* end the calculation as well as do the consistency check on the integrated::1packit_o.ccwarning'/*' within block comment [-Wcomment]: /* Revision 1.10 2001/06/29 20:39:27 evaleev^ :16: '/*' within block comment [-Wcomment] ^^/*./common.h:24warning1 ^ :^: ::./common.hscf_iter_2.cc60 '/*' within block comment [-Wcomment]./common.h1: :warning:: /* end the calculation as well as do the consistency check on the integrated./common.h :5570: 231/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.::^ :warning:1'/*' within block comment [-Wcomment]: warning127/* nothing else.: : 1:: 1: ^1^'/*' within block comment [-Wcomment] ./common.h warning:'/*' within block comment [-Wcomment] : /* and a whole bunch of other codes has to be fixed to work with such basis sets.:rdone.cc70warning: rdtwo.ccwarning/*: '/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]: warning:'/*' within block comment [-Wcomment] 32^201 : /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev^: ::'/*' within block comment [-Wcomment]schmit.cc ^1 1./common.h :: 61/* density.:warning./common.h/* Revision 1.7 1999/11/02 18:10:12 evaleev::25:171 : warning : ^'/*' within block comment [-Wcomment] :/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.::^'/*' within block comment [-Wcomment] warning ./common.h1:1 : warning: ^/* :128 /* Modified cscf to use libpsio to store supermatrix files../common.h/* density.: '/*' within block comment [-Wcomment]^ packit_o.cc::warning :'/*' within block comment [-Wcomment] ^warning : 125:rdtwo.cc /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning: ^71./common.h/*'/*' within block comment [-Wcomment]::1 :: ^'/*' within block comment [-Wcomment] ::scf_iter_2.cc./common.h :: 5633 '/*' within block comment [-Wcomment]: 11::71^24 :/* Revision 1.8 2000/12/05 19:40:02 sbrown/*warning warning::11rdone.cc: : : ^'/*' within block comment [-Wcomment]warning1::: 21^:warning'/*' within block comment [-Wcomment] : : '/*' within block comment [-Wcomment]./common.h /*/* Direct SCF improvedwarningwarning: 1schmit.cc '/*' within block comment [-Wcomment]/*: /* : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:: /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in 62^^ ^ 26warning : ./common.h^ :: ^1/*::packit_o.cc 1./common.h'/*' within block comment [-Wcomment]: warning^: :72:26./common.h129: ./common.h :'/*' within block comment [-Wcomment]: ::1 18./common.h1::warning157:::: 1warning: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no 1/* 1. Added the capability to do UHF. All of the features available with the 72 : /* Revision 1.3 2001/06/21 21:00:37 crawdad'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] warning^: warning:: scf_iter_2.cc'/*' within block comment [-Wcomment] :^/* Added Unrestricted Kohn-Sham DFT. : 1 ^:25/* warning'/*' within block comment [-Wcomment]warning rdtwo.cc :^ /* Revision 1.5 2000/07/10 18:03:30 sbrown: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning rdone.cc:^1 : :34 :^./common.h22:'/*' within block comment [-Wcomment]/* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev : ./common.h :63 1^warning:1./common.h130:: : 1:schmit.cc::: '/*' within block comment [-Wcomment] : 27warning731/* AO basis, to avoid difficulties of transforming between MO and AO baseswarning/* Revision 1.9 2001/01/04 14:13:34 sbrownwarning:/* 1. Added the capability to do UHF. All of the features available with the: :: : /* Revision 1.5 2000/07/10 18:03:30 sbrown : 1'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1^ ^'/*' within block comment [-Wcomment]warning^^: warning : : packit_o.cc: ./common.h'/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]./common.h /*:: : :warning27: 1958^73 /* longer a square matrix. Had to rework some routines in libfile30, and add some.:'/*' within block comment [-Wcomment] :^1::: ./common.h1 1warning1: scf_iter_2.cc'/*' within block comment [-Wcomment]::: :/* other refrences have been added for UHF.:64 warning 26:warning:/* Added a version of CSCF that can work with CINTS.: /* Revision 1.6 1999/10/22 19:47:17 evaleev'/*' within block comment [-Wcomment]: warning^/* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only1 1 '/*' within block comment [-Wcomment]: :^:^'/*' within block comment [-Wcomment]^/* when linear dependencies are present. rdtwo.ccwarning : :./common.h/* Enabling cscf to send over just the occupied SCF eigenvector for DFTwarning35schmit.cc: :^'/*' within block comment [-Wcomment]rdone.cc : '/*' within block comment [-Wcomment]:1 :13123./common.h^ 28::/* other refrences have been added for UHF.1: :^ : 1:1:20packit_o.cc./common.h:warning :warning ::281::: /* Fixed the problem with iconv: The new versions of linux had iconv alreadywarning: /* Revision 1.7 2000/10/13 19:51:19 evaleevwarning741 :'/*' within block comment [-Wcomment]warning : : '/*' within block comment [-Wcomment] : ^:'/*' within block comment [-Wcomment]/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 1 warning^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT./common.h /*:./common.h: :/* -Ed/*^ :warning'/*' within block comment [-Wcomment]59 ./common.h^ ^^65: :: 74/*: scf_iter_2.cc :'/*' within block comment [-Wcomment]1rdtwo.cc schmit.cc1./common.h:1 :::^:::2927 warning/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: 36'/*' within block comment [-Wcomment] 21packit_o.cc:::warning/* read and write one-electron quantities and to more explicitly use the libpsio : warning:^11 29: :rdone.cc^1 : 1::: /* calculations. Only done for the RHF case.'/*' within block comment [-Wcomment]1::'/*' within block comment [-Wcomment] ./common.hwarning: warning warning^: 24 : 132warning: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ::'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning1: ./common.h:1 /*'/*' within block comment [-Wcomment]: :75 ^warning : :warning '/*' within block comment [-Wcomment]1 : :'/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT./* calculations. Only done for the RHF case.warning : ^^'/*' within block comment [-Wcomment] /* ./common.h^./common.h/*/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: : 75^66:/* assigned to something else so I changed all references of it to scf_conv.^./common.h ::1./common.h 133/* and a whole bunch of other codes has to be fixed to work with such basis sets.1./common.h:::^ /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a : 22warningwarning/* structure to allow multiple quantities in a single one-electron IWL file../common.h 1 ^76^:: : :^: : packit_o.cc1::'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^60 warning130 scf_iter_2.cc :rdone.cc: 1:: warningrdtwo.cc/*::'/*' within block comment [-Wcomment]/*28::1warning: : 37 25 :: 1'/*' within block comment [-Wcomment]^: :1^./common.hwarning : '/*' within block comment [-Wcomment]: 1:: 67warningwarning: ./common.h'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment]: 1: : 76warning /* Revision 1.5 1999/08/17 19:04:13 evaleev:warning '/*' within block comment [-Wcomment]warning/*: : : : /* Revision 1.4 2000/06/22 22:14:58 evaleev '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^1'/*' within block comment [-Wcomment] :^ ^ warning ./common.h/*: ./common.h./common.h'/*' within block comment [-Wcomment]: /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.:: 134^ 7761::^:/* Revision 1.6 2000/08/23 17:15:16 sbrown1scf_iter_2.cc1 :1 : ::./common.hwarning:^23warning: 29: /* map) This entailed adding a pointer array right after the header in the SCF/* map) This entailed adding a pointer array right after the header in the SCF: ./common.h/* The frozen-core energy is no longer dealt with in these functions, but is'/*' within block comment [-Wcomment]1warning:'/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev: :^: 1'/*' within block comment [-Wcomment] ^^68^: 1 warning: :packit_o.cc :rdone.cc: ./common.hrdtwo.ccwarning31:'/*' within block comment [-Wcomment]warning ::: :26: 138/* Revision 1.8 2000/12/05 19:40:02 sbrown77:'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]: :11 warning^1 :: :: ./common.h /* Changed the default symmetric orthogonalization to the canonical:warning '/*' within block comment [-Wcomment]warningwarning : 62: : ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] 1 :./common.h :warning135/* The backtransformation of the DIIS error vectors to the AO basis was not:: 1/* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev '/*' within block comment [-Wcomment]: ^ ^ warning : ./common.h/* Added portions to separate out the correlation and exchange energy at the'/*' within block comment [-Wcomment]: scf_iter_2.cc 24^:: 301::./common.h 1warning::69: /* Modifications for KS DFT. 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] warning1 : ^:/* Added Unrestricted Kohn-Sham DFT. /* now handled in libfile30. The argument lists for these functions havewarning : '/*' within block comment [-Wcomment]/* section of file30 that pointed to all of the data for the SCF caclulation. '/*' within block comment [-Wcomment] ./common.h /* section of file30 that pointed to all of the data for the SCF caclulation.^^ ^ : ./common.h/* mathematically right.78rdone.ccpackit_o.cc^:: ::13263^rdtwo.cc/* orthogonalization. Now, if near-linear dependencies in the basis are found,27:::: 1 : 39warning1::^ ./common.h1:: :1 warning/* Added a version of CSCF that can work with CINTS.:25/* Modifications for KS DFT. 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 : 1/* end the calculation as well as do the consistency check on the integratedwarningwarning /*'/*' within block comment [-Wcomment]: ^: /*: : warning'/*' within block comment [-Wcomment] ./common.h136 ^ warning '/*' within block comment [-Wcomment]scf_iter_2.cc: : ^::^1: '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]31 :78 : : 1warning./common.h:70./common.h::: :1: 64: /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warningIn file included from : /* Functions were added to libfile30 to account for this and they arewarning'/*' within block comment [-Wcomment]/* -TDC and EFV rotate_vector.cc'/*' within block comment [-Wcomment] : :^25^'/*' within block comment [-Wcomment] : /* Removing libfile30 from the repository. I believe that all code reference/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will berdtwo.cc./common.h: ./common.h:^/* :10: 26 ^40./common.h:291:^ :::1 1./common.h:1 137::scf_iter.cc:warning: 1 :warning : warning:: 52warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]: warning: 1 /* Functions were added to libfile30 to account for this and they are'/*' within block comment [-Wcomment] warning79:'/*' within block comment [-Wcomment] warning/*: '/*' within block comment [-Wcomment] :: ^/* Revision 1.16 2004/05/03 04:32:40 crawdad/* incorporated in this code.warning 1^'/*' within block comment [-Wcomment] : : ^^'/*' within block comment [-Wcomment]/* -Edpackit_o.cc :./common.h /* to the library have also been properly removed. The current versionwarningrdtwo.cc : /*33'/*' within block comment [-Wcomment]./common.h:^:^ ::/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no27 41 ^:111 ./common.h:1::^/* Revision 1.1.1.1 2000/02/04 22:52:32 evaleev./common.h:1:1 :30warning::79./common.h ^/* Revision 1.3 2000/06/02 13:32:14 kennywarning:: ::warning : 11'/*' within block comment [-Wcomment]warning:: : 138^'/*' within block comment [-Wcomment]:scf_iter.cc '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ::warning 1 53./common.h: warning/*:::'/*' within block comment [-Wcomment]: 180: /* incorporated in this code.'/*' within block comment [-Wcomment]^ warning:warning /* Revision 1.15 2003/08/17 22:57:37 crawdad: 1: ^'/*' within block comment [-Wcomment]rdtwo.cc'/*' within block comment [-Wcomment]: ^ /* Major mods based on merge with stable psi-3-2-1 release. Note that this: /* Revision 1.3 2000/06/02 13:32:14 kenny 42warning./common.h packit_o.cc^^:/* passes all test cases on my systems.: : : 1 '/*' within block comment [-Wcomment]28./common.h/* Started PSI 3 repository:./common.h34^: :: 80 /*: 121./common.h1^:warning ::::/* longer a square matrix. Had to rework some routines in libfile30, and add some.: ^1 1 31 '/*' within block comment [-Wcomment] ::scf_iter.cc:warning warning^ : 1./common.h: : warning 54warning::'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]:: 81./common.h1 '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/*warning::: : /* 3. Updated and fixed all of the problems associated with my previous 139 1^'/*' within block comment [-Wcomment] /*:warning: ^ 1: :packit_o.cc warning^: '/*' within block comment [-Wcomment] /* -TDC:warning./common.hrdtwo.cc'/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference 35:: : 81/* version has not been fully tested and some scf-optn test cases do not run/*^'/*' within block comment [-Wcomment]:43:^ :/* 11 ^1 ^::^:./common.h ./common.h : scf_iter.cc :warning./common.h29warningwarning:./common.h32: : ::131: 55:'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:::82 1 /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT1 1:warning:/* :1: : ^: warning'/*' within block comment [-Wcomment]^warningwarning : : warning: ./common.h'/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* guessing code. The code no longer uses OPENTYPE to specify the type of/* 3. Updated and fixed all of the problems associated with my previous : '/*' within block comment [-Wcomment]: ^ 140/*82 ^: : /* to the library have also been properly removed. The current versionrdtwo.cc1^1 :packit_o.cc: /* Revision 1.6 1999/11/04 19:24:31 localpsi/* correctly beccause of changes in mid-March 2004 to optking.:^ 44warning: ./common.h./common.h:: 36^^warning::1'/*' within block comment [-Wcomment]: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global30 : 331:: scf_iter.cc:'/*' within block comment [-Wcomment]./common.h: 1^:1 : warning:56:14warning: ./common.h : :: '/*' within block comment [-Wcomment]:warning1warning1 '/*' within block comment [-Wcomment]:83:/* and a whole bunch of other codes has to be fixed to work with such basis sets.: : : 1warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:/* Added dynamic integral accuracy cutoffs for direct scf. Added a few globalwarning^ : : '/*' within block comment [-Wcomment]warning^ : ./common.h:./common.h141::83:1:'/*' within block comment [-Wcomment]:/* therefore changed quite a lot, and I've tried to correct all the PSI3 1 :^/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^rdone.cc: 28warning:: ./common.h1:'/*' within block comment [-Wcomment]:84 :/*warning1 : :^ '/*' within block comment [-Wcomment] warning ./common.h: :/* codes that are affected.'/*' within block comment [-Wcomment]142 :^1 :/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, rdone.cc :warning^29: :'/*' within block comment [-Wcomment]./common.h1 : warning1 :warning: '/*' within block comment [-Wcomment]: :85 /* Revision 1.4 1999/08/11 19:24:53 evaleev'/*' within block comment [-Wcomment] : ^warning1/* Revision 1.7 2000/10/13 19:51:19 evaleev: :'/*' within block comment [-Wcomment] warning: /* -TDC'/*' within block comment [-Wcomment] ^ rdone.cc:/* but avoids problems when accuracy is switched and we have to wipe out density/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of30 : ^1 ^: ./common.h: ./common.h86warning::: '/*' within block comment [-Wcomment]184 : /*:warning 1: ^:'/*' within block comment [-Wcomment] warning: rdone.cc:'/*' within block comment [-Wcomment]31 :1: warning: /* matrices. Also added error message and exit if direct rohf singlet is '/*' within block comment [-Wcomment]^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ./common.h:^/* Revision 1.2 2000/10/13 19:51:21 evaleev 87 ./common.h:^:851 ::rdone.cc:1 32:warning: : '/*' within block comment [-Wcomment] 1warning:: /* attempted since it doesn't work. '/*' within block comment [-Wcomment]^ warning : ./common.h'/*' within block comment [-Wcomment]:/* but avoids problems when accuracy is switched and we have to wipe out density 88 :^1 /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.:./common.h :^warning86 : '/*' within block comment [-Wcomment]:rdone.cc 1::/* --Joe Kenny33: 1:warning^ : ./common.hwarning'/*' within block comment [-Wcomment] :89:: 1'/*' within block comment [-Wcomment]/* matrices. Also added error message and exit if direct rohf singlet is : /*^ warning : '/*' within block comment [-Wcomment]^ ./common.h :rdone.cc/*87:: 341^ :: warning1./common.h: :: '/*' within block comment [-Wcomment] 90warning: '/*' within block comment [-Wcomment]:1/* attempted since it doesn't work. :^ /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev./common.hwarning ^:: 88'/*' within block comment [-Wcomment] rdone.cc::135/* Revision 1.2 2000/03/28 15:45:31 evaleev:: ^ 1 warning:: ./common.h '/*' within block comment [-Wcomment]:warning: 91'/*' within block comment [-Wcomment]:/* --Joe Kenny 1 ^:/* Started PSI 3 repository warning./common.h^ : :rdone.cc'/*' within block comment [-Wcomment]89:36 ::1/* Increased the MAX_BASIS and MAXIOFF to 4096 ^1 :: ./common.h warning:: warning92'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]1 /*: warning /*: ^'/*' within block comment [-Wcomment]^ ./common.h:90:rdone.cc/*1: :37^ :1./common.hwarning::: '/*' within block comment [-Wcomment] 96: warning1: :'/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev warning /* Revision 1.3 1999/11/02 18:10:14 evaleev: ^ '/*' within block comment [-Wcomment]./common.h:^ 91 /* Revision 1.10 1999/11/11 21:15:13 localpsi:rdone.cc 1:38^::1 :warning./common.h warning: :97:: '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment] : /* Direct SCF improved/* Increased the MAX_BASIS and MAXIOFF to 4096warning: ^'/*' within block comment [-Wcomment]^ ./common.h:92rdone.cc::/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)139 ::^ 1 ./common.hwarning::: 98'/*' within block comment [-Wcomment]warning: : 1'/*' within block comment [-Wcomment]/* ^: /* ^warning./common.h : :rdone.cc'/*' within block comment [-Wcomment]96: :140/*::1 ^ : warningwarning./common.h: '/*' within block comment [-Wcomment] : :'/*' within block comment [-Wcomment]99 /* Revision 1.10 1999/11/11 21:15:13 localpsi :^/* Revision 1.2 1999/08/17 19:04:16 evaleev1 :^./common.h :warning97rdone.cc: ::'/*' within block comment [-Wcomment]141:1 : warning: warning: : /* OH and in case your wondering who localpsi is, it is the superuser on my pc'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ /* Changed the default symmetric orthogonalization to the canonical ^ /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)./common.h :rdone.cc^100:42 :1:./common.h:98:1: /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ packit_o.cc packit_c.cc::37./common.h::1143:1/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ::warning/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: 1/* Revision 1.14 2002/12/22 17:01:14 evaleev: /* passes all test cases on my systems.'/*' within block comment [-Wcomment]^ 1'/*' within block comment [-Wcomment]:: ^ ^warningwarningwarningwarning^: ^./common.h: '/*' within block comment [-Wcomment] /* -TDC : ^'/*' within block comment [-Wcomment]:./common.hrdtwo.cc: ./common.h'/*' within block comment [-Wcomment] 65 ::'/*' within block comment [-Wcomment]: scf_iter.cc341: :./common.h::31157:/*45 ::::11/* density.: ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found, 15^warning./common.h 1::: :^1'/*' within block comment [-Wcomment] warning:71 :1rdone.cc/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ :43:packit_o.cc1::38: warning: '/*' within block comment [-Wcomment] /*12 ^ ./common.h:16:1: warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^/* Revision 1.3 2002/12/06 15:50:32 crawdad/* -TDC ^^ ./common.h:17:./common.h:32:1: warning: '/*' within block comment [-Wcomment] 1/*: ^ warningpackit_c.cc./common.h: :./common.h13:1: warning: '/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment]:33: /* in G94 and also fixed restarting so that if you have different wavefuntions,99 :1^1 : warning: scf_iter.cc'/*' within block comment [-Wcomment]: : warning58: :'/*' within block comment [-Wcomment] 1: : warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] warning/* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^: packit_c.cc:14/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^: 1warning:./common.h: : '/*' within block comment [-Wcomment]warning18 : :/* OH and in case your wondering who localpsi is, it is the superuser on my pc'/*' within block comment [-Wcomment]1: warning/* everything works. Also if you specify no DOCC and SOCC and restart, if the: '/*' within block comment [-Wcomment]^ scf_iter.cc^:/* 59^: 1./common.h:./common.h:: 72100 :warning:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.'/*' within block comment [-Wcomment]1 /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet 1warning ^:^: :^ /* necessary. This is new for the PSI3 execution driver.'/*' within block comment [-Wcomment] warningwarningrdtwo.cc ./common.h:./common.h46::/* AO basis, to avoid difficulties of transforming between MO and AO bases351::1 :warning: '/*' within block comment [-Wcomment] : : : ^/* wavefunctions are different, it will guess again.'/*' within block comment [-Wcomment]:35'/*' within block comment [-Wcomment]^ warning : '/*' within block comment [-Wcomment]^: packit_c.cc 1 :1:scf_iter.cc/*15 ./common.hwarning/* that contains my psi files.::^60: :^./common.h /* ROHF calculation) This code was moved to occ_fun.c. The code can also : :/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1'/*' within block comment [-Wcomment]:1^19./common.hwarning :/* Revision 1.5 2000/07/10 18:03:30 sbrown :rdtwo.cc^36:::: 101 /* 47:1:'/*' within block comment [-Wcomment]warning^warning1 :rdone.cc::: 1 : ^1: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]: 44warning ./common.hwarning warning : :'/*' within block comment [-Wcomment]:./common.h: warning73: /*/* -TDC 1: ::'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:361 ^^ :/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: warning/* 1 /* Revision 1.13 2002/11/24 22:52:17 crawdad packit_c.cc: :scf_iter.ccwarning^ ^:'/*' within block comment [-Wcomment]: : ^ 16 61warning :./common.hinit_scf.cc/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT./* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: 12^^: : ./common.h1./common.h./common.h'/*' within block comment [-Wcomment]::::144 3766:1:warning:/* Revision 1.13 2002/11/24 22:52:17 crawdad :1: 1^ ::'/*' within block comment [-Wcomment] warning ./common.h: warningwarning:/* Revision 1.11.4.1 2004/04/06 21:29:05 crawdad'/*' within block comment [-Wcomment]: : 37'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: ^ /* ^ 1/*init_scf.cc : ./common.h:/* Merging the gbye-file30 branch into the main trunk. ^:6713 warning ::^'/*' within block comment [-Wcomment]: : ./common.h/* when linear dependencies are present.111:packit_o.cc '/*' within block comment [-Wcomment]:1145/* guess at any multplicity in a highspin case, provided enough electrons. :./common.h :warning:: 102'/*' within block comment [-Wcomment] ::: ^: : 391^:warning38warning./common.hwarning1: 1/*: rdtwo.cc : :warning'/*' within block comment [-Wcomment]: :: :warning ^warning: 1: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]20 : : '/*' within block comment [-Wcomment]48:packit_c.cc /* Enabling cscf to send over just the occupied SCF eigenvector for DFT/* Merging the gbye-file30 branch into the main trunk. :'/*' within block comment [-Wcomment]1 :: 1 :warning:: ^ 17'/*' within block comment [-Wcomment]^/* Revision 1.5 1999/11/02 23:56:00 localpsi warning^warning:: 1 : ./common.h'/*' within block comment [-Wcomment]:./common.h:'/*' within block comment [-Wcomment]/* -TDC /* Revision 1.6 2000/08/23 17:15:16 sbrown74 :scf_iter.cc warning: : /* Revision 1.9 1999/11/04 19:24:28 localpsi'/*' within block comment [-Wcomment]^38/* Revision 1.3 1999/08/11 18:39:03 evaleev/*:1^62 : /* ROHF calculation) This code was moved to occ_fun.c. The code can also/* :: ^warning /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect../common.h1./common.h:./common.h:^ ^1: '/*' within block comment [-Wcomment]:^68 ::39/* Revision 1.2 2001/06/29 20:39:29 evaleev^ ^ :./common.h warning1103: ^rdtwo.cc::./common.hwarning: : :init_scf.cc:11 14649:'/*' within block comment [-Wcomment]packit_o.cc '/*' within block comment [-Wcomment] ::: :warning:packit_c.cc121:warning14 :warning1/* -TDC: '/*' within block comment [-Wcomment]::18:40/* calculations. Only done for the RHF case.:: 1: 1::^ :warning1: /*'/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] warning1:: ^ ./common.hwarning: ./common.h /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.warning./common.hwarning:: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: : :'/*' within block comment [-Wcomment]40'/*' within block comment [-Wcomment]: 139:^75 : warning:/* Revision 1.5 1999/08/17 19:04:16 evaleev: 1'/*' within block comment [-Wcomment]1 scf_iter.cc :::^ 63warning rdtwo.ccwarning:: : 1::/* Added portions to separate out the correlation and exchange energy at the '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]: 50 : /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix /*'/*' within block comment [-Wcomment]^ 1/* guess at any multplicity in a highspin case, provided enough electrons.:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ /*^ /*^./common.h ^/* Modified cscf to use libpsio to store supermatrix files. /* Added some checks on the lowest eigenvalue of the overlap matrix. ./common.h^ ^:/* The backtransformation of the DIIS error vectors to the AO basis was notwarning^: ^./common.h./common.h:./common.h22 ./common.hpackit_o.cc69 :'/*' within block comment [-Wcomment]^ :::::761:::scf_iter.cc ^:1 104packit_c.cc::41194041::1warning : 64'/*' within block comment [-Wcomment]:./common.h1:::1 11::: init_scf.cc :warning1147:warning: 1:: :: : warning warning:'/*' within block comment [-Wcomment]15 1warningwarning: : '/*' within block comment [-Wcomment]: warning'/*' within block comment [-Wcomment]: ::'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]warning : 1 warning '/*' within block comment [-Wcomment]^/*'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] ^warning/* /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.rdtwo.cc : ^ :/*packit_c.cc'/*' within block comment [-Wcomment] ^51 /* Removal of mxcoef stuff for chkpt runs.::packit_o.cc^./common.h 201:: 42::^/* Revision 1.4 2000/06/22 22:14:58 evaleev:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad 1^./common.h 231 /* mathematically right. /* end the calculation as well as do the consistency check on the integrated^./common.hwarning/* in G94 and also fixed restarting so that if you have different wavefuntions,:::./common.h:/* 1. Added the capability to do UHF. All of the features available with the42:1 ^ warning: ./common.h 148: :41^:^ : '/*' within block comment [-Wcomment]: ^warning:11:: '/*' within block comment [-Wcomment]./common.h77init_scf.cc:: : :'/*' within block comment [-Wcomment] 1warningscf_iter.cc ::6516701 ./common.h ::warning: ::1::warning 105warning:: : '/*' within block comment [-Wcomment]1 :1 : 1'/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]:warning:'/*' within block comment [-Wcomment] :/* Revision 1.3 1999/08/17 19:04:16 evaleev : /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev : /* orthogonalization. Now, if near-linear dependencies in the basis are found,'/*' within block comment [-Wcomment] warningwarning /* -TDCwarning'/*' within block comment [-Wcomment] ^^: ^: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ /* The backtransformation of the DIIS error vectors to the AO basis was not packit_c.cc rdtwo.ccpackit_o.cc /* Revision 1.2 1999/07/24 18:13:49 crawdad :/* Removal of mxcoef stuff for chkpt runs.:: 5221 ./common.h^^/* -TDC and EFV^43:/* other refrences have been added for UHF./* density.::1 : 431^1:::^./common.h./common.h^:./common.h :1 init_scf.ccscf_iter.cc :warning42:/* everything works. Also if you specify no DOCC and SOCC and restart, if the ::149 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).: :24: ./common.h66:'/*' within block comment [-Wcomment]: warning11::^: warning 17^: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]71: 1warning '/*' within block comment [-Wcomment]:warning./common.h: 1: 11 :: : /*: '/*' within block comment [-Wcomment]./common.h:'/*' within block comment [-Wcomment]: 106warning : 78warningwarning^:: : : /* Started PSI 3 repositorywarning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: 1/* -TDC: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be '/*' within block comment [-Wcomment] : /* mathematically right.1./common.h:^warning : ^'/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment]/*rdtwo.cc :/* Changed the default symmetric orthogonalization to the canonical: ./common.hwarning /* ^53 /*44::: packit_c.cc^ :^ 431:'/*' within block comment [-Wcomment]1 ^: 1/*./common.h: :^:packit_o.cc:: 22scf_iter.cc:./common.h ^:warning25 : 44/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.:1/* wavefunctions are different, it will guess again. 72::'/*' within block comment [-Wcomment]init_scf.ccwarningwarning: 167:: ./common.h11 :: : '/*' within block comment [-Wcomment]^ : warning^:::18 '/*' within block comment [-Wcomment]1warning: ./common.h :79150./common.h ::107warning : :'/*' within block comment [-Wcomment]: /*'/*' within block comment [-Wcomment]::warning:11 '/*' within block comment [-Wcomment] ^1: :1 ::warning /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad '/*' within block comment [-Wcomment]: warning : warning'/*' within block comment [-Wcomment]warning : : /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/*^./common.h : :/* -TDC and EFV44'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]: warning '/*' within block comment [-Wcomment]./common.h/* Revision 1.5 2000/07/10 18:03:30 sbrown ^^ ^: warning'/*' within block comment [-Wcomment] :^ : 45/* -Daniel:/*1 rdtwo.cc^./common.h /* orthogonalization. Now, if near-linear dependencies in the basis are found,./common.h '/*' within block comment [-Wcomment]packit_c.cc :^: :./common.h/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a26:^: 54./common.hwarning:packit_o.cc: /* Revision 1.11 2003/08/17 22:57:37 crawdad'/*' within block comment [-Wcomment] :^73/* Revision 1.3 2000/06/02 13:32:14 kenny:231:::108151: 1^ :11:::1/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad45 :: 1 ^warninginit_scf.ccscf_iter.cc::: 1warning:: ^warningwarning: : 1968::11:warning: '/*' within block comment [-Wcomment] : : '/*' within block comment [-Wcomment]./common.hwarning:/* Minor fixes related to libchkpt conversion.: '/*' within block comment [-Wcomment]warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] : ^ : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: 80warning : /* 45:/*'/*' within block comment [-Wcomment] ./common.h^: 1 ^: 461./common.h:: ::1 27warning:: warning'/*' within block comment [-Wcomment]: /* Revision 1.8 1999/11/02 23:55:55 localpsi: '/*' within block comment [-Wcomment]1 ^/*warning/* Enabling cscf to send over just the occupied SCF eigenvector for DFT: /* Revision 1.5 1999/11/04 19:24:30 localpsi /* longer a square matrix. Had to rework some routines in libfile30, and add some. : ^'/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^./common.h :warning109: /* Removing libfile30 from the repository. I believe that all code reference^./common.h^: ./common.h/* -TDC:'/*' within block comment [-Wcomment]1 74^: : rdtwo.cc^/* map) This entailed adding a pointer array right after the header in the SCF :^ /* Minor fixes related to libchkpt conversion.warningpackit_c.cc: :181:packit_o.cc :warning ./common.h '/*' within block comment [-Wcomment]24^: ::155: ^'/*' within block comment [-Wcomment] : init_scf.cc1./common.h::46:: 47scf_iter.cc: 46:1warning::/* Revision 1.15 2003/08/17 22:57:37 crawdad20warning: 69'/*' within block comment [-Wcomment]: 11:: 1:: :^: warning1:warning1warning'/*' within block comment [-Wcomment] : /* calculations. Only done for the RHF case./* : : /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment] ./common.h : ^'/*' within block comment [-Wcomment] ^ warning/*28./common.hwarning/* -TDC : ./common.h^./common.h::1: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ : :75./common.h: :82./common.h110:::1 48:11::warning /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mixwarning:47:: 1warning: : : '/*' within block comment [-Wcomment]1 :warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: ^ warning warningpackit_c.ccpackit_o.cc/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: /*/*:: :25/* to the library have also been properly removed. The current version/* section of file30 that pointed to all of the data for the SCF caclulation. '/*' within block comment [-Wcomment] ^ '/*' within block comment [-Wcomment]^ 47::./common.h1 :^ ^warning/* rdtwo.cc1^:^111 : : init_scf.cc./common.h: :1'/*' within block comment [-Wcomment]:: scf_iter.cc::5670 :./common.h 1/* Removing libfile30 from the repository. I believe that all code referencewarning 21: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global76'/*' within block comment [-Wcomment]/* Revision 1.12 2002/04/03 02:06:01 janssen: warning::^: :warning^ 1 :: 48 11: ^ ./common.h'/*' within block comment [-Wcomment]:::: ./common.hwarning warning'/*' within block comment [-Wcomment] 831: :: : : ./common.h'/*' within block comment [-Wcomment]1warning'/*' within block comment [-Wcomment]29warning: : 49:: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: /* longer a square matrix. Had to rework some routines in libfile30, and add some. 1warning :1 warning: :^/* 1. Added the capability to do UHF. All of the features available with the : '/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]: packit_o.cc'/*' within block comment [-Wcomment] :^ 48/* passes all test cases on my systems. : 1./common.h::/* Revision 1.12 2002/04/03 02:06:01 janssen^ 112^warninginit_scf.cc/* in G94 and also fixed restarting so that if you have different wavefuntions,:/* and a whole bunch of other codes has to be fixed to work with such basis sets./* Revision 1.4 2000/06/22 22:14:58 evaleev : ^:1 22/* Functions were added to libfile30 to account for this and they are: 1 :'/*' within block comment [-Wcomment] ./common.h:^^^ : rdtwo.cc warning49scf_iter.cc/* Finish changes to use new include paths for libraries.warning:: packit_c.cc57/* to the library have also been properly removed. The current version./common.h : :: :'/*' within block comment [-Wcomment]26:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of:^'/*' within block comment [-Wcomment]171^:: 11: 77^ : : : warning1./common.h:./common.h warningwarning./common.h 1: /* -TDC::: : :'/*' within block comment [-Wcomment]warning :'/*' within block comment [-Wcomment] warning 84^30 '/*' within block comment [-Wcomment]:50/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: /* other refrences have been added for UHF.: : init_scf.cc1: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1 ::1 ^ ^:/* incorporated in this code. 23:warning warning^/*:: warning'/*' within block comment [-Wcomment]packit_o.cc ./common.h: 1: ::49'/*' within block comment [-Wcomment]:^1:scf_iter.cc'/*' within block comment [-Wcomment] 113 /* Finish changes to use new include paths for libraries.: : warning/* everything works. Also if you specify no DOCC and SOCC and restart, if the: : 1rdtwo.cc^72'/*' within block comment [-Wcomment]/* passes all test cases on my systems. ^/*warning :^: : 1 :/* : 58warning./common.h./common.h:^51 warning^./common.hpackit_c.cc :'/*' within block comment [-Wcomment]:init_scf.cc: :::241: ::27 1'/*' within block comment [-Wcomment]50 ::'/*' within block comment [-Wcomment] /*31::111:warning :^/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, /* ./common.h:warning :warning : warning'/*' within block comment [-Wcomment]: 1'/*' 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). ^ warning114'/*' within block comment [-Wcomment]scf_iter.ccwarning ./common.h: :'/*' within block comment [-Wcomment]:/* :: 73'/*' within block comment [-Wcomment]./common.h85: 781: /* and a whole bunch of other codes has to be fixed to work with such basis sets.: :1:1^ 1^:./common.h/* -TDC: :warning /* Revision 1.11 2002/03/25 02:51:57 janssen packit_o.cc: : warning : warning^: 51/* wavefunctions are different, it will guess again.^ warning^'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]/* Revision 1.4 1999/07/24 18:13:54 crawdad50::./common.h1 : ./common.hwarning/* Revision 1.10 2003/04/10 20:36:01 crawdad'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 1:::: packit_c.cc32 ^/* 52^: '/*' within block comment [-Wcomment]rdtwo.cc:::^ 1warning : 28591 ::./common.h'/*' within block comment [-Wcomment]init_scf.cc: :/* warning:: :791/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a1 warning'/*' within block comment [-Wcomment]25:: :^ /* 3. Updated and fixed all of the problems associated with my previous: :'/*' within block comment [-Wcomment]1/* Revision 1.11 2002/03/25 02:51:57 janssen/* ^^ : warningpackit_o.cc: warning ^: scf_iter.cc:174:: 1: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 51:1 ./common.h: ^:115warning warning :'/*' within block comment [-Wcomment]: warning '/*' within block comment [-Wcomment]warning: 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]rdone.ccwarning /* libciomr.h -> libciomr/libciomr.h: : ./common.h: :: 45 :^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]521 warning ::1/*:: ./common.h'/*' within block comment [-Wcomment] :warning 53^ : : 1warning:'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Revision 1.2 1999/07/24 18:13:53 crawdadwarning : packit_c.cc^:/* that contains my psi files.'/*' within block comment [-Wcomment]29/* Revision 1.3 2000/06/02 13:32:14 kenny : ^1packit_o.cc/*^ ::^/* Modifications to cscf to account for *very* large cases. Mainly converted/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. 52/* guessing code. The code no longer uses OPENTYPE to specify the type of : ./common.h :warning101: ^./common.h ./common.h1^::'/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ::^ 1 : rdtwo.cc54::801/* 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 SCFwarninginit_scf.cc: scf_iter.cc'/*' within block comment [-Wcomment] ^60: 1warning :::26 warning : :^1: ^ 75warning:: '/*' within block comment [-Wcomment]1 ./common.h ::/*/* Revision 1.4 1999/11/02 23:55:58 localpsi'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]:./common.h53rdone.cc warning1: : :::^^46/*warning:: '/*' within block comment [-Wcomment] 1161: '/*' within block comment [-Wcomment]1./common.h warning:1 ^ packit_c.cc::: ./common.hwarning::/* -Daniel: 30102/* Revision 1.10 2001/06/29 20:39:27 evaleev '/*' within block comment [-Wcomment]/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. : ^81^::1warning1: ^ warning'/*' within block comment [-Wcomment] :./common.h packit_o.cc:: '/*' within block comment [-Wcomment]warning: 1:: rdtwo.cc : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:5553/*warning: :^ :: /* terms to unsigned ints and more carefully computed pk-block sizes to avoid'/*' within block comment [-Wcomment] 161:: 1 warning1: ^warning ::./common.h '/*' within block comment [-Wcomment]warning: init_scf.ccwarning:: : /* occupation. The keword REFERENCE and MULTP can now be used to indicate any'/*' within block comment [-Wcomment]:54'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] /* 27 1 ^ :: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT^1 /*^warning /* Shawn Brown - (11/2/99) Modified to the code in a few major ways./* Revision 1.9 1999/11/04 19:24:28 localpsi: /* -Daniel./common.hscf_iter.cc::/* section of file30 that pointed to all of the data for the SCF caclulation. ^ '/*' within block comment [-Wcomment]^rdone.cc :^:82warning76^: ^ 47 : :./common.h 1./common.h:1'/*' within block comment [-Wcomment]:rdtwo.ccpackit_c.ccpackit_o.cc:/* Modified cscf to use libpsio to store supermatrix files.:103: 1171 :::69 ::1warning:: '/*' within block comment [-Wcomment]:/* overflows.: warning3154:^1 warning /* Revision 1.10 2001/06/29 20:39:27 evaleev1 ^: warning:1::./common.h : warning:'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]warninginit_scf.cc: 1'/*' within block comment [-Wcomment]: : 56 ^ : : warning'/*' within block comment [-Wcomment]warning:'/*' within block comment [-Wcomment]./common.h 28::551: : 1'/*' within block comment [-Wcomment]: ::'/*' within block comment [-Wcomment]/* 1warning : /* :warning/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet'/*' within block comment [-Wcomment] ^ : ^^ warning/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev'/*' within block comment [-Wcomment] /*scf_iter.ccpackit_c.cc: : 32^: :^'/*' within block comment [-Wcomment]/* Functions were added to libfile30 to account for this and they areIn file included from 1 :77 /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global /* -TDC^ /* and a whole bunch of other codes has to be fixed to work with such basis sets.schmit.cc : rdtwo.ccwarning ./common.h ^:^1::: ^: ./common.h :3670: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix'/*' within block comment [-Wcomment]warning 57init_scf.cc:118rdone.cc::1./common.h: warning: : ./common.h:1:1:/* Modified cscf to use libpsio to store supermatrix files.^ '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :29:48::10^ ./common.h83: 1warning: 1::: :./common.h: '/*' within block comment [-Wcomment]warning1104:warning 1warning:: warning : :: /* incorporated in this code.:'/*' within block comment [-Wcomment]56'/*' within block comment [-Wcomment]/* 1. Added the capability to do UHF. All of the features available with the: '/*' within block comment [-Wcomment]1 : '/*' within block comment [-Wcomment]^ :^ warning1: :/* ROHF calculation) This code was moved to occ_fun.c. The code can also/*packit_c.cc/* warning'/*' within block comment [-Wcomment] warning^: '/*' within block comment [-Wcomment]^: 33/* Revision 1.9 2001/01/04 14:13:34 sbrown:^1./common.h:: ^rdone.cc/*: '/*' within block comment [-Wcomment]scf_iter.cc ::init_scf.cc78/* Added a version of CSCF that can work with CINTS.:119^:warning ./common.h49/* Revision 1.16 2004/05/03 04:32:40 crawdad::1 1 1: :: 5830^:^:./common.h'/*' within block comment [-Wcomment]: :: 57warning11:warningwarning: rdtwo.cc'/*' within block comment [-Wcomment]/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of : :./common.h: : :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1::warning 11warning : 71'/*' within block comment [-Wcomment] ^: :warning'/*' within block comment [-Wcomment]: /* in G94 and also fixed restarting so that if you have different wavefuntions, 1/*: : 1/* other refrences have been added for UHF. ./common.h ^'/*' within block comment [-Wcomment] :^^: warning ./common.h :/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev84./common.h: :warningpackit_c.cc120/* Revision 1.9 2001/01/04 14:13:34 sbrown: 1::1105:'/*' within block comment [-Wcomment]: : ^^ : '/*' within block comment [-Wcomment]34 warning1: :warning rdone.ccwarning:/* guess at any multplicity in a highspin case, provided enough electrons.50 ::/* Revision 1.9 2002/11/24 22:52:17 crawdad./common.h '/*' within block comment [-Wcomment]: : /* -Ed'/*' within block comment [-Wcomment] 11:^'/*' within block comment [-Wcomment]58/* Fixed the problem with iconv: The new versions of linux had iconv already: ^:: 1 ^ init_scf.cc^:/* Major mods based on merge with stable psi-3-2-1 release. Note that this warning:warningscf_iter.cc : /* 3. Updated and fixed all of the problems associated with my previous : 31/* everything works. Also if you specify no DOCC and SOCC and restart, if the:./common.h79^'/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]:: : ^: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1159^ '/*' within block comment [-Wcomment]/* ::./common.h :./common.h^ : warningwarning1: 12^./common.h: 121: : '/*' within block comment [-Wcomment]:./common.h/* Added a version of CSCF that can work with CINTS. :warning:'/*' within block comment [-Wcomment] packit_c.cc1: 106: 1 ::85^:'/*' within block comment [-Wcomment]:35/* : 1/* Fixed the problem with iconv: The new versions of linux had iconv already : warning1: ^/* Merging the gbye-file30 branch into the main trunk.: rdone.ccwarning1: ^ '/*' within block comment [-Wcomment]:: : ^warning scf_iter.ccwarning51: '/*' within block comment [-Wcomment]: : warning : ./common.hinit_scf.cc:'/*' within block comment [-Wcomment] 80'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* assigned to something else so I changed all references of it to scf_conv.::1 : 5932 1:::^:/* version has not been fully tested and some scf-optn test cases do not run 11 : warning./common.h^:: 60warning./common.hwarning: :: :: warning113:: : 1warning/* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.hIn file included from scf_iter_2.cc::8636: :./common.h1: :warning10: :1:'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment]/* matrices. Also added error message and exit if direct rohf singlet is/* -TDC ^/* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ^ ./common.h :init_scf.cc87::33./common.h1:::111: :1warning :: warning warning: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* attempted since it doesn't work./*/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ^ ^./common.h./common.h ::init_scf.cc:34:18812:::1 1::warning warning : '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]warning: /* Revision 1.8.2.1 2002/07/29 23:08:30 evaleev'/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run /* --Joe Kenny^^ ^init_scf.cc./common.h ::35./common.h:13::1891:: :1 warningwarning: '/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment] warning/* A major set of changes designed to convert all psi modules to use libchkpt. /* correctly beccause of changes in mid-March 2004 to optking.^: ^'/*' within block comment [-Wcomment]init_scf.cc :36./common.h:/*:14 1::^ warning1 : :./common.h:90'/*' within block comment [-Wcomment] : warning: 1: /*'/*' within block comment [-Wcomment] warning ^/* -TDC : '/*' within block comment [-Wcomment] ^ init_scf.cc: 37/* Revision 1.2 2000/03/28 15:45:31 evaleev./common.h: :1^15: ./common.h: warning:1: warning: '/*' within block comment [-Wcomment]91: '/*' within block comment [-Wcomment] : 1/* Revision 1.8 2002/05/15 02:29:14 sherrill /*: ^ warning: '/*' within block comment [-Wcomment]init_scf.cc^ : 38./common.h/* Increased the MAX_BASIS and MAXIOFF to 4096 ^:: 1:16:1:./common.h warning :: warning: 92'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:/* Read from checkpoint ^ 1: warning : /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev init_scf.cc:39'/*' within block comment [-Wcomment] ^ :/*1./common.h ::^ 17 warning:1:: ./common.h :'/*' within block comment [-Wcomment]warning96 : :/*'/*' within block comment [-Wcomment]1 :^:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ warning init_scf.cc:40: '/*' within block comment [-Wcomment]warning: ./common.h:18:: '/*' within block comment [-Wcomment]11 /* Revision 1.10 1999/11/11 21:15:13 localpsi ::^ /* correctly beccause of changes in mid-March 2004 to optking.warningwarning ./common.h: : '/*' within block comment [-Wcomment]^:'/*' within block comment [-Wcomment] 97 ./common.h:/* Revision 1.7 2002/04/03 02:06:01 janssen ^1:/* wavefunctions are different, it will guess again.'/*' within block comment [-Wcomment]/* AO basis, to avoid difficulties of transforming between MO and AO bases'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density :: 14 : ^init_scf.cc^:'/*' within block comment [-Wcomment]^ /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a1^/*warning : 41'/*' within block comment [-Wcomment] :/* -Ed ./common.h./common.h^: :86 ./common.h :: ^1:./common.h1warning^: 33'/*' within block comment [-Wcomment]19 :/* Revision 1.4 1999/10/22 19:47:19 evaleev:packit_c.cc :^ ::1 107:warning./common.h 1::36: :warning61/* -TDC:: :1/* assigned to something else so I changed all references of it to scf_conv.'/*' within block comment [-Wcomment]: scf_iter.cc 1 :warning1:: ^:'/*' within block comment [-Wcomment]^warning : warning warning 81 : : /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : warning: 1./common.h./common.h '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: ::^ 15'/*' within block comment [-Wcomment]warning60/*: 1./common.h:::: ^ 981'/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries. warning/* when linear dependencies are present.: ./common.h^: : 1'/*' within block comment [-Wcomment]: 108 ^: /* Revision 1.8 2000/12/05 19:40:02 sbrown:./common.h/*warning/* Revision 1.14 2002/12/22 17:01:14 evaleev: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet iswarning 1: ^^ init_scf.cc: :'/*' within block comment [-Wcomment]42 ^:20 warning./common.h/*:^./common.h /*:: :'/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF^ 1 : ./common.h116:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^:34 ^./common.h:: 62 : ^./common.hwarning:packit_c.cc :warning1: 1: :: 611::87./common.h'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]warningscf_iter.cc: :1 37warning:: warning :'/*' within block comment [-Wcomment]: /* Revision 1.8 1999/11/02 23:55:55 localpsi:: 199: 82/*/* 1::'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]: : 1 :warning ^: ^^ : warning warningwarning'/*' within block comment [-Wcomment]: ./common.hinit_scf.ccwarning: : ./common.h'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: 21::43'/*' within block comment [-Wcomment]/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev : '/*' within block comment [-Wcomment]/* Added Unrestricted Kohn-Sham DFT. 1/*::^1109 ^::^warning ./common.h1 /* Revision 1.8 2000/12/05 19:40:02 sbrown: warning:: /* attempted since it doesn't work.17 scf_iter.cc:: ./common.h^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: ./common.h^: 83::1162:warning ./common.h63:::/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.1: :warning : 1/* section of file30 that pointed to all of the data for the SCF caclulation. '/*' within block comment [-Wcomment]: warning/* OH and in case your wondering who localpsi is, it is the superuser on my pc: 88'/*' within block comment [-Wcomment]/* Revision 1.6 2002/03/24 18:31:19 crawdadwarning: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad^ '/*' within block comment [-Wcomment] :^ : ^/* ^^ 1 ./common.h./common.h^'/*' within block comment [-Wcomment]warning : :./common.h :warning./common.h: :: '/*' within block comment [-Wcomment]packit_c.cc 64:'/*' within block comment [-Wcomment]100 3522init_scf.cc::::::381144:11:::/* --Joe Kenny :warning:11 /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^ : :warning:warning warning warning'/*' within block comment [-Wcomment]: /* Added Unrestricted Kohn-Sham DFT. : warning/* Revision 1.3 1999/10/11 17:03:18 evaleev^ : : ./common.h/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in: 89'/*' within block comment [-Wcomment]: 1 :'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^^warning/*: '/*' within block comment [-Wcomment] ./common.h '/*' within block comment [-Wcomment]./common.h^:scf_iter.cc/* NOW it works.:./common.h : 110 84^:18:63/*./common.h: :/* that contains my psi files.1/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: ^^:11init_scf.cc :/* Revision 1.7 2000/10/13 19:51:19 evaleev: 1^ 36:: ^45 : 1./common.h:: /* Functions were added to libfile30 to account for this and they are./common.h ./common.h:./common.h :warningwarningwarning:101 :warning1warning:^:9065:123:: '/*' within block comment [-Wcomment]: : : '/*' within block comment [-Wcomment]:: :11::warning1 '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning : packit_c.cc'/*' within block comment [-Wcomment]: : : /* :/* warningwarning/* -TDC: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^39/*: 1: '/*' within block comment [-Wcomment] warning : ^^:^ '/*' within block comment [-Wcomment]./common.h warning/* Modified the location of nmo in mconst array in file 30../common.h :./common.h111: :init_scf.cc:64::'/*' within block comment [-Wcomment]46^102 ::1 1::scf_iter.cc 1warning:: /* AO basis, to avoid difficulties of transforming between MO and AO bases'/*' within block comment [-Wcomment]1::85/* Revision 1.13 2002/11/24 22:52:17 crawdad /* Revision 1.2 2000/03/28 15:45:31 evaleevwarning : : : ^/* incorporated in this code.^^ warning 1warning:'/*' within block comment [-Wcomment] ^: ./common.h./common.h::/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: /* The backtransformation of the DIIS error vectors to the AO basis was not warning'/*' within block comment [-Wcomment]: packit_c.cc./common.h1991 '/*' within block comment [-Wcomment]: /* Revision 1.7 2000/10/13 19:51:19 evaleev'/*' within block comment [-Wcomment] /*::40::^1^^ /*^3711 : ./common.h ::::./common.hwarning:./common.h^:2465init_scf.cc:1/* Revision 1.9 1999/11/04 19:24:28 localpsi warning: 66'/*' within block comment [-Wcomment] :/* 1. Added the capability to do UHF. All of the features available with the: 1^:: warning^: : 11::scf_iter.cc 47warning : 1./common.h :: '/*' within block comment [-Wcomment] :: ./common.hwarning:warning 112'/*' within block comment [-Wcomment] warning86'/*' within block comment [-Wcomment]::: 1warning:: : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] : /* Increased the MAX_BASIS and MAXIOFF to 4096103/*'/*' within block comment [-Wcomment] 1'/*' within block comment [-Wcomment] :/*1 :^ warningwarning: ^warning : ^'/*' within block comment [-Wcomment]: packit_c.cc/* when linear dependencies are present.: : '/*' within block comment [-Wcomment] 41'/*' within block comment [-Wcomment]./common.h./common.h :^/* mathematically right.: 1::67/* Revision 1.5 2002/03/24 18:30:08 crawdad 92^ :warning:: '/*' within block comment [-Wcomment]./common.h/* Merging the gbye-file30 branch into the main trunk.:^1201 ./common.h ::::^25 init_scf.cc1 :warning :/* other refrences have been added for UHF.1warning:: : warning/* Revision 1.2 1999/08/17 19:04:17 evaleev :^./common.h48'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]: :/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix 1/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.:'/*' within block comment [-Wcomment]^ warning/*: 38'/*' within block comment [-Wcomment] ./common.h ^warning : scf_iter.cc/*:^1: 113^:'/*' within block comment [-Wcomment]1:/* 3. Updated and fixed all of the problems associated with my previous ^/* -TDC and EFV:./common.h ./common.h ::66 :871 /* Revision 1.6 2000/08/23 17:15:16 sbrown :./common.hwarningwarning::1^^^./common.h 104:: : ./common.h'/*' within block comment [-Wcomment] :warning : '/*' within block comment [-Wcomment]: 21 :96'/*' within block comment [-Wcomment]: 68warning:/*1 packit_c.cc:1::./common.h/*: :^:1/* -TDC1 : '/*' within block comment [-Wcomment] /* Beginning mods for libpsio-based file30. Current version works.42: :warning 26warning^ warning./common.h: : ^warning : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: : 1 :'/*' within block comment [-Wcomment]114 ^:1 ./common.h'/*' within block comment [-Wcomment]:./common.h1:init_scf.cc warning: ::67: : 39warning::49warning'/*' within block comment [-Wcomment]: : 1'/*' within block comment [-Wcomment]1 :: 1'/*' within block comment [-Wcomment]:/* Changed the default symmetric orthogonalization to the canonical /*: ^ warning/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: warning ^ warning^'/*' within block comment [-Wcomment] : /* Revision 1.10 1999/11/11 21:15:13 localpsiscf_iter.cc./common.h: /* Added portions to separate out the correlation and exchange energy at the'/*' within block comment [-Wcomment]/* in G94 and also fixed restarting so that if you have different wavefuntions, ^./common.h:::8827'/*' within block comment [-Wcomment] ^^ 22::: ./common.h/*:./common.h11:1 97./common.h^:: /* -TDC:warning ::1 :105 /* Revision 1.6 2000/08/23 17:15:16 sbrown/* guessing code. The code no longer uses OPENTYPE to specify the type of : ^69 ::11warning:./common.h warningwarning : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a warning:: :^40 : ^ : ^init_scf.cc'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]warning 501::: : packit_c.cc'/*' within block comment [-Wcomment]./common.h168warning: ::: : 431151warning'/*' within block comment [-Wcomment]: 1::: :1'/*' within block comment [-Wcomment]/* Revision 1.15 2003/08/17 22:57:37 crawdad warning : ^/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. : warning : ./common.h :/*^ '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]28 :/* orthogonalization. Now, if near-linear dependencies in the basis are found,/* end the calculation as well as do the consistency check on the integrated^ ^: '/*' within block comment [-Wcomment]1./common.h ^:: 23init_scf.cc scf_iter.ccwarning:: ::./common.h/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad1'/*' within block comment [-Wcomment]/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)51 :^189:: :: /* everything works. Also if you specify no DOCC and SOCC and restart, if the 1warning^70 warning:./common.h: '/*' within block comment [-Wcomment]:^1: '/*' within block comment [-Wcomment] : 98./common.h:./common.h warningwarning:: :/* Added portions to separate out the correlation and exchange energy at the41:: 1061:'/*' within block comment [-Wcomment]/* map) This entailed adding a pointer array right after the header in the SCF /* occupation. The keword REFERENCE and MULTP can now be used to indicate any:'/*' within block comment [-Wcomment]:1 ^ 1 : :^ ^ warning./common.h: : /* Revision 1.4 2002/03/24 17:28:14 crawdad /* density.warning'/*' within block comment [-Wcomment]warning: 69/* Removing libfile30 from the repository. I believe that all code reference./common.h ^packit_c.cc : :'/*' within block comment [-Wcomment]44: :^116^ '/*' within block comment [-Wcomment]/*/* The backtransformation of the DIIS error vectors to the AO basis was not: 1 :: ./common.h :init_scf.cc./common.h::1^:1 warning^: 295271:: :./common.h'/*' within block comment [-Wcomment]./common.h:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be11warning : : 24::9911: ::warning'/*' within block comment [-Wcomment]:: /* Removal of mxcoef stuff for chkpt runs.warning^: : '/*' within block comment [-Wcomment]scf_iter.cc/* wavefunctions are different, it will guess again.1 '/*' within block comment [-Wcomment]warningwarning: '/*' within block comment [-Wcomment]: :warning^ : 90'/*' within block comment [-Wcomment]^ : :./common.h1 warning'/*' within block comment [-Wcomment]::42 : ./common.h/* ::warning/* mathematically right.'/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated1071:: 1'/*' within block comment [-Wcomment] ^ :^:^ warning : warning./common.h'/*' within block comment [-Wcomment]./common.h: /* to the library have also been properly removed. The current version/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ./common.h: ::'/*' within block comment [-Wcomment]70 ^72 /* section of file30 that pointed to all of the data for the SCF caclulation.25 :/*: ^^: ./common.h^1 1: :1./common.h:/* -TDC30/* Minor modifications in preparation for conversion to libpsio-based file30.: 1./common.hwarning: 117/* OH and in case your wondering who localpsi is, it is the superuser on my pc:packit_c.cc1:: 108 ^: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: warning'/*' within block comment [-Wcomment] :: :^ ./common.h: ^^'/*' within block comment [-Wcomment] 45 warningwarning./common.h/* -TDC and EFV1 warning: 43:: :: : 100::: 1init_scf.cc:scf_iter.cc1:'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]/* density.: 53warning:91 ::1warning:./common.h :: '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]:warning^1warning : warning 26: :'/*' within block comment [-Wcomment]: ./common.h::'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1 71warning/* Revision 1.5 2000/07/10 18:03:30 sbrown/* passes all test cases on my systems.::/*: 1 ^'/*' within block comment [-Wcomment]:/* that contains my psi files.^ /* Functions were added to libfile30 to account for this and they are^warning ./common.hwarning : : ^./common.h'/*' within block comment [-Wcomment] :./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi^/* '/*' within block comment [-Wcomment]/* -TDC: 31^./common.h:: ./common.h73:: 1101^:44^: 1118/*:init_scf.cc 1/* 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:::./common.h1 ::54 ./common.h^ 1 ::^warning :warning: ^: scf_iter.ccwarning27packit_c.cc :: 1./common.h: 109 :: :warning46'/*' within block comment [-Wcomment]::'/*' within block comment [-Wcomment]:warning7292:1'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment] 1: :11/*: 1 warningwarning:: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:: :: warning/* -TDC ^warningwarning'/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]^ : : : /* incorporated in this code. /* '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]102 ^ ./common.h : :^/* Enabling cscf to send over just the occupied SCF eigenvector for DFT 321 init_scf.cc:/* Revision 1.15 2003/08/17 22:57:37 crawdad:^:1./common.h: 55^: 119warning:./common.h: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdadwarning:1:1'/*' within block comment [-Wcomment] ./common.h: :'/*' within block comment [-Wcomment]74::^: warning /* Revision 1.5 2000/07/10 18:03:30 sbrown: 1/* 28/* guess at any multplicity in a highspin case, provided enough electrons.warning: ./common.h/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.^'/*' within block comment [-Wcomment]: warning : 1:: ^./common.h: :^'/*' within block comment [-Wcomment]/* The program prints out a warning if near-linear dependencies are found. TRANSQT45 ^warning '/*' within block comment [-Wcomment]/* Revision 1.9 1999/11/04 19:24:28 localpsi./common.h./common.h73 :^: :scf_iter.cc::packit_c.cc1:/*'/*' within block comment [-Wcomment]^ 33:110931::47 :./common.h/* Revision 1.3 2000/10/13 19:51:21 evaleev1::1 ^:: :^1 :warningwarning 1: 103./common.h/* calculations. Only done for the RHF case.: ^ warning: : warning::120 : init_scf.ccwarning: 1:::'/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:./common.h^111:: 1/* guessing code. The code no longer uses OPENTYPE to specify the type of: 35./common.h./common.hwarning1:/* Removing libfile30 from the repository. I believe that all code reference:'/*' within block comment [-Wcomment] :::: 1 104 75^'/*' within block comment [-Wcomment]warning:^:warning: : 1: 1'/*' within block comment [-Wcomment]:warning/*'/*' within block comment [-Wcomment]: ./common.h :'/*' within block comment [-Wcomment] warning./common.h: :'/*' within block comment [-Wcomment]:122: warning^ 29/* and a whole bunch of other codes have to be fixed to work with such basis sets.1: :/*/* /* 3. Updated and fixed all of the problems associated with my previous:'/*' within block comment [-Wcomment]/* 1. Added the capability to do UHF. All of the features available with the1 packit_c.cc^ :^^: ^warning^ 48 scf_iter.cc: warning::./common.h./common.h./common.h'/*' within block comment [-Wcomment]: /* in G94 and also fixed restarting so that if you have different wavefuntions,194./common.h::: '/*' within block comment [-Wcomment] :::3612176 ^ 1112::: warning::111./common.h: 1::::105/* occupation. The keword REFERENCE and MULTP can now be used to indicate any'/*' within block comment [-Wcomment]warning: /* to the library have also been properly removed. The current version: : warningwarningwarning ^1^warning'/*' within block comment [-Wcomment]: : : : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* Revision 1.3 1999/08/17 19:04:16 evaleev '/*' within block comment [-Wcomment]./common.h./common.h /* warning :: ^: 12330^ '/*' within block comment [-Wcomment]::/* Revision 1.13 2002/11/24 22:52:17 crawdad /* Revision 1.4 2000/06/22 22:14:58 evaleev 1/* guessing code. The code no longer uses OPENTYPE to specify the type of/* other refrences have been added for UHF.packit_c.cc 1 : scf_iter.cc :^:^ ^:^49 ./common.hwarning 95/* everything works. Also if you specify no DOCC and SOCC and restart, if the :warning./common.h:: : ./common.h1: ./common.h:7737'/*' within block comment [-Wcomment]1^::'/*' within block comment [-Wcomment]:: :: 122 11311 :./common.hwarning:::warning1:: 1 : :106/* passes all test cases on my systems.'/*' within block comment [-Wcomment]:warningwarning'/*' within block comment [-Wcomment] :/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet : : warning1 ^warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: :^: '/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]/* Changed the default symmetric orthogonalization to the canonical/* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev :warning ./common.h/* 31: /* Merging the gbye-file30 branch into the main trunk.:^ ^: '/*' within block comment [-Wcomment]124 ^ packit_c.cc1^ : :: scf_iter.cc1/* occupation. The keword REFERENCE and MULTP can now be used to indicate any50 ./common.h:./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).::warning:96:^ /* wavefunctions are different, it will guess again. 1: 114:38 ^warning./common.h:'/*' within block comment [-Wcomment]:1:^ : : 1:1 '/*' within block comment [-Wcomment]./common.h123warning: :/* -TDC ::./common.h: warning 781:warning'/*' within block comment [-Wcomment]: warning^::107: '/*' within block comment [-Wcomment]: 1 ./common.h:'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:/* ROHF calculation) This code was moved to occ_fun.c. The code can alsowarning:1 : :32warning^/* -TDC'/*' within block comment [-Wcomment] :: /* orthogonalization. Now, if near-linear dependencies in the basis are found, /* Added a version of CSCF that can work with CINTS../common.hwarning1'/*' within block comment [-Wcomment] ^ /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: :: ^ '/*' within block comment [-Wcomment]^125 /*/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet./common.h ^ :warning packit_c.cc : 1/*: scf_iter.cc^:^39: :139 '/*' within block comment [-Wcomment] warning./common.h: s generated. 124:1: /* Enabling cscf to send over just the occupied SCF eigenvector for DFTwarning : ^ '/*' within block comment [-Wcomment] ./common.h:/* ROHF calculation) This code was moved to occ_fun.c. The code can also74 :^1 :'/*' within block comment [-Wcomment] warning./common.h : :'/*' within block comment [-Wcomment]125/* Minor fixes related to libchkpt conversion. : ^1 /* calculations. Only done for the RHF case. :./common.h^ :warning./common.h46: ::75'/*' within block comment [-Wcomment] :1:1/* guess at any multplicity in a highspin case, provided enough electrons. : warning warning: ^In file included from : '/*' within block comment [-Wcomment] packit_o.cc:62'/*' within block comment [-Wcomment]./common.h:/* -TDC : 126./common.h: /*:^ 101: :./common.h ^1warning: : :47./common.h'/*' within block comment [-Wcomment] warning:: : 1/*76'/*' within block comment [-Wcomment]: :1: ^ warning ./common.hwarning: /* Revision 1.16 2004/05/03 04:32:40 crawdad:: '/*' within block comment [-Wcomment] 127 '/*' within block comment [-Wcomment]/*: ^ /* Revision 1.4 2000/06/22 22:14:58 evaleev ^1In file included from ./common.h^ :: rdtwo.cc ./common.h11./common.h:warning:::: 148:7776: '/*' within block comment [-Wcomment]:./common.h:1: 10: 1warning :warning: :/* Revision 1.7 1999/11/02 18:10:12 evaleev1 '/*' within block comment [-Wcomment] : :warning ^ '/*' within block comment [-Wcomment]: warning./common.h/* Major mods based on merge with stable psi-3-2-1 release. Note that this: :'/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen128'/*' within block comment [-Wcomment] ^: ^ 1 :/* Revision 1.16 2004/05/03 04:32:40 crawdad/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ./common.h./common.h warning: :^^: 12 49'/*' within block comment [-Wcomment]: 1::1./common.h./common.h: ::78warning/* Direct SCF improved 11:: warning'/*' within block comment [-Wcomment] 1 :: :1'/*' within block comment [-Wcomment]^/* version has not been fully tested and some scf-optn test cases do not run: warning ./common.h: warning/* Finish changes to use new include paths for libraries.:^: '/*' within block comment [-Wcomment] ^ 129: '/*' within block comment [-Wcomment]/*./common.h1./common.h ^ :::50 13:/* Major mods based on merge with stable psi-3-2-1 release. Note that this./common.hwarning:1: 1:: warning : 79'/*' within block comment [-Wcomment]^: : '/*' within block comment [-Wcomment] warning/* 1: ./common.h : '/*' within block comment [-Wcomment]:^/* correctly beccause of changes in mid-March 2004 to optking. warning12 ^: :1./common.h/* '/*' within block comment [-Wcomment]:: 130 ./common.h^:: /* Revision 1.3 2000/06/02 13:32:14 kenny 1warning14./common.h^:: :1:: '/*' within block comment [-Wcomment] 51./common.hwarning warning::: : 1'/*' within block comment [-Wcomment]80/* version has not been fully tested and some scf-optn test cases do not run'/*' within block comment [-Wcomment] : : 1/* Revision 1.6 1999/10/22 19:47:17 evaleev/* -TDC^warning: : ^^ '/*' within block comment [-Wcomment]warning ./common.h : ./common.h :'/*' within block comment [-Wcomment]:/* Revision 1.11 2002/03/25 02:51:57 janssen15./common.h: 131 :^13:1/*1 :: : ./common.hg++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 1 ^warning::warning : 52 : ./common.h'/*' within block comment [-Wcomment]:warning'/*' within block comment [-Wcomment] :81 1: '/*' within block comment [-Wcomment]:1/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)./*: : /* correctly beccause of changes in mid-March 2004 to optking. ^^warning warning : ^'/*' within block comment [-Wcomment]: ./common.h:132./common.h: '/*' within block comment [-Wcomment] :116./common.h/* /* libciomr.h -> libciomr/libciomr.h:::^ ^ 114 warning:./common.h:53:1: warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^^ ./common.h./common.h::5417::11./common.h:::79 :warning1warning: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning : /* Revision 1.10 2001/06/29 20:39:27 evaleev '/*' within block comment [-Wcomment]^ /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^./common.h /* Revision 1.3 2000/06/02 13:32:14 kenny ^:./common.h: 5518::./common.h11:::80 :warning1warning: '/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] warning/* AO basis, to avoid difficulties of transforming between MO and AO bases: /* Modified cscf to use libpsio to store supermatrix files.'/*' within block comment [-Wcomment]^ ^ /* ./common.h ./common.h::^1956 ::./common.h1:1: :81warning warning:: : 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: /* when linear dependencies are present.warning/* : ^ '/*' within block comment [-Wcomment]^./common.h: ./common.h:20/*57: :11^: :warning./common.h : :warning'/*' within block comment [-Wcomment]82: :'/*' within block comment [-Wcomment]1/* : ^ /* Revision 1.9 2001/01/04 14:13:34 sbrown warning./common.h: ^:'/*' within block comment [-Wcomment] 21: ./common.h:581/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global::1 :warning^ : warning'/*' within block comment [-Wcomment]./common.h: '/*' within block comment [-Wcomment] :83 :1:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad/* Fixed the problem with iconv: The new versions of linux had iconv already warning^: ^ '/*' within block comment [-Wcomment]./common.h./common.h ::2259/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of:1: ^:1 ./common.h:84 ::warning 1:: warning '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. /* assigned to something else so I changed all references of it to scf_conv.^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^./common.h^ :./common.h23 ::1: ./common.h:8560warning: ::'/*' within block comment [-Wcomment]11: : warning/* The backtransformation of the DIIS error vectors to the AO basis was not warning: '/*' within block comment [-Wcomment]^ : ./common.h'/*' within block comment [-Wcomment]/* ^: 24:./common.h:/* but avoids problems when accuracy is switched and we have to wipe out density161 ^: warning: :1 '/*' within block comment [-Wcomment]:./common.h :/* mathematically right.warning86: '/*' within block comment [-Wcomment]: 1^: /* Revision 1.8 2000/12/05 19:40:02 sbrown warning./common.h^: : '/*' within block comment [-Wcomment]25./common.h./common.h51: :./common.h:56'/*' within block comment [-Wcomment] 62:1:warning1::: :1115^1: :821 :::/*:'/*' within block comment [-Wcomment] :warning1 warning1 warning: :warning : : :^warning./common.h: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] : :/* matrices. Also added error message and exit if direct rohf singlet is : warning'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]108 ./common.h: :^/*:'/*' within block comment [-Wcomment]1 33/* -TDC and EFV: 1/* Added Unrestricted Kohn-Sham DFT.:: ^warning./common.h ^/* guess at any multplicity in a highspin case, provided enough electrons. : : ./common.h^warning:'/*' within block comment [-Wcomment]87: 26./common.h^ :'/*' within block comment [-Wcomment]:./common.h:: 1/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be 140::63: ./common.h1: ^warning::1 warningwarning/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: 126:: : warning '/*' within block comment [-Wcomment]:packit_c.cc/* map) This entailed adding a pointer array right after the header in the SCF '/*' within block comment [-Wcomment]/* Revision 1.14 2002/12/22 17:01:14 evaleev '/*' within block comment [-Wcomment]: /* Revision 1.8 1999/11/02 23:55:55 localpsi^ : 1^ /* ^ ./common.h'/*' within block comment [-Wcomment]: 83/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.52: ^ ^: :warning./common.h^./common.h./common.h./common.h:/*1161/* attempted since it doesn't work.1: : :: :27/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad:: :^'/*' within block comment [-Wcomment] 34109./common.h^1 /* 1warning : init_scf.cc::11::: ./common.h^:warning'/*' within block comment [-Wcomment]:: 88 ^warning: : ./common.h57 warning:: 64'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]warning./common.h::127warning1: 1'/*' within block comment [-Wcomment] 1 : ::: :: :'/*' within block comment [-Wcomment]41 1'/*' within block comment [-Wcomment] :warning: warningwarning1: : : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]'/*' 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/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use ofwarning : '/*' within block comment [-Wcomment] ^^^ /* --Joe Kenny./common.h/* Revision 1.15 2003/08/17 22:57:37 crawdadpackit_c.cc :^init_scf.cc:^/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.84/* section of file30 that pointed to all of the data for the SCF caclulation.: 1:53 : :58 ./common.h1^:./common.h^/* Revision 1.7 2000/10/13 19:51:19 evaleev::warning1: : /* Removal of mxcoef stuff for chkpt runs.28 ./common.h^ 89/* Revision 1.7 1999/11/02 18:10:12 evaleev: '/*' within block comment [-Wcomment]^ /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. :: :./common.h1: warning warning^^ 1110./common.h./common.h::117: : ./common.h :::165 :warning1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: ./common.h42:::35: :: 128warning: 1warning1'/*' within block comment [-Wcomment]1 :: :: : :warningwarning1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning : warning'/*' within block comment [-Wcomment]/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/*: : : /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]warning : /*'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^/* Revision 1.2 2000/06/22 22:15:01 evaleev^ ^ ^/* -TDC^ ./common.h/*:./common.h85 packit_c.cc ^ ::/* Direct SCF improved1:./common.h ^init_scf.cc ./common.h::90 ::54:./common.h5943:^11 :/* Removing libfile30 from the repository. I believe that all code reference111:: ::warning 197:/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: 1'/*' within block comment [-Wcomment] : : In file included from 1^/* warning: : rdone.cc^'/*' within block comment [-Wcomment] ./common.h: warning:5666./common.h:/* -TDC: : : 133:'/*' within block comment [-Wcomment]1./common.h^ 1 ::10:./common.h/* -Ed warning: : : 1: warning15:1^'/*' within block comment [-Wcomment]warning: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning/* : '/*' within block comment [-Wcomment] ^/* Revision 1.5 1999/08/17 19:04:13 evaleev /* Revision 1.16 2004/05/03 04:32:40 crawdad /* ./common.h^^^:67:1 :./common.h./common.h:11./common.h:16 :134:1:1:warning: :1: warning: :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning /* Revision 1.6 2000/08/23 17:15:16 sbrown : warning'/*' within block comment [-Wcomment] : ^ /* Changed the default symmetric orthogonalization to the canonical '/*' within block comment [-Wcomment]./common.h/* Major mods based on merge with stable psi-3-2-1 release. Note that this^ : /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev./common.h^68 : :1^135./common.h:12: ::1 warning1./common.h: : ::warning'/*' within block comment [-Wcomment] 17:: warning: 1:'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* Added portions to separate out the correlation and exchange energy at the /* version has not been fully tested and some scf-optn test cases do not runwarning ^ : '/*' within block comment [-Wcomment]/* orthogonalization. Now, if near-linear dependencies in the basis are found,^./common.h :^./common.h/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in69:1 :13: ^:./common.h1: ./common.h: warning:136warning: '/*' within block comment [-Wcomment]: 18: '/*' within block comment [-Wcomment]:1 1: warning/* correctly beccause of changes in mid-March 2004 to optking.: : /* end the calculation as well as do the consistency check on the integrated^warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] ^ ./common.h:14 ./common.h/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be:/* AO basis, to avoid difficulties of transforming between MO and AO bases: 1 70^::^ 1 warning: ./common.h:./common.h'/*' within block comment [-Wcomment]: warning: 137: 19::/* -TDC '/*' within block comment [-Wcomment]11^ :: /* density. ./common.h^warningwarning: : : 15./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:1:: warning71: /* when linear dependencies are present. ^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no:'/*' within block comment [-Wcomment] 1/*:^./common.h :20:^ warning./common.h1./common.h: :: :16'/*' within block comment [-Wcomment]138warning: :1 :1:'/*' within block comment [-Wcomment] :/* warning /* : warning'/*' within block comment [-Wcomment]^^: ./common.h'/*' within block comment [-Wcomment]./common.h:/* longer a square matrix. Had to rework some routines in libfile30, and add some. :72/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev21^ :1 :./common.h::^1139 ::1warning ./common.h:: warning: '/*' within block comment [-Wcomment] : 17warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:1:/* Revision 1.5 2000/07/10 18:03:30 sbrown /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdadwarning^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT : ^'/*' within block comment [-Wcomment]^./common.h : 73./common.h./common.h::22:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in1140: ::1^ 1::./common.hwarning :: '/*' within block comment [-Wcomment]warningwarning18 : : :1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* Enabling cscf to send over just the occupied SCF eigenvector for DFT: warning^ /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. /* and a whole bunch of other codes has to be fixed to work with such basis sets.: ./common.h:^ 74 ^ :./common.h:123:::11: : warningwarning: warningwarning : '/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT /* calculations. Only done for the RHF case. /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ^^^ packit_c.cc ./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).'/*' within block comment [-Wcomment]:./common.h: :./common.h./common.hwarning :/* Functions were added to libfile30 to account for this and they are:^155:129:::'/*' within block comment [-Wcomment]:: 3624 : ^75 1 1 ./common.h44'/*' within block comment [-Wcomment]:11::1:warning :init_scf.cc : 118::1:: warning:warning: : warning'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]60: 1warning warning : '/*' within block comment [-Wcomment] ::1 /* AO basis, to avoid difficulties of transforming between MO and AO bases'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]:warning /* Revision 1.2 2000/03/28 15:45:31 evaleev : ./common.h : warning '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :: ^/* /* but avoids problems when accuracy is switched and we have to wipe out density19'/*' within block comment [-Wcomment] /* : ^/* Revision 1.13 2002/11/24 22:52:17 crawdad ./common.h^^ 1/* mathematically right. ^/* : :./common.h ./common.h./common.h :9176/* incorporated in this code. :warning^: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad '/*' within block comment [-Wcomment]: ^37::./common.h/* 1. Added the capability to do UHF. All of the features available with the /* and a whole bunch of other codes has to be fixed to work with such basis sets.86 ./common.h:111 :^130 ::^: init_scf.cc25::::^ ^11:1 ./common.h :warningwarning/* when linear dependencies are present. :./common.h: 61::warning : warning: ^: packit_c.cc45warning./common.h./common.h:1: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]warning : 119:: :20::'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :561:'/*' within block comment [-Wcomment]: 1:1121 : 1 :warning: :warning1: /* -TDC and EFV: /* Increased the MAX_BASIS and MAXIOFF to 4096warning :warning'/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] warning : ^ '/*' within block comment [-Wcomment]: : warning./common.h/* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^/* : /* Revision 1.4 2000/06/22 22:14:58 evaleev/* :./common.h26 '/*' within block comment [-Wcomment]./common.h^^::/* Revision 1.6 1999/10/22 19:47:17 evaleev^ /*:/* matrices. Also added error message and exit if direct rohf singlet is 921: 1^: 38^/* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ./common.h./common.h::packit_c.cc120 :warning: ./common.h^^./common.h : 77:1: 1: :/* Minor fixes related to libchkpt conversion.21 /* other refrences have been added for UHF.^init_scf.ccwarning::6257:: '/*' within block comment [-Wcomment]: 131./common.h: : 1'/*' within block comment [-Wcomment]:11./common.hwarning ::/*87 :1^:: ::: : warningwarning1^1 warning /*46'/*' within block comment [-Wcomment]: : ::./common.h./common.h: warningwarning :^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.h:::'/*' within block comment [-Wcomment]27 :: : '/*' within block comment [-Wcomment]1 warningwarning961131'/*' within block comment [-Wcomment]: :/* -TDC: : :: ^/* Started PSI 3 repository'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]11:warning warning^: '/*' within block comment [-Wcomment] : : ./common.h'/*' within block comment [-Wcomment]/* 3. Updated and fixed all of the problems associated with my previous warning:/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad warning: : init_scf.cc'/*' within block comment [-Wcomment]39 /* -TDC ^^'/*' within block comment [-Wcomment] ::./common.h1::/* Revision 1.2 1999/07/24 18:13:52 crawdad/* attempted since it doesn't work.^ 63121 : ^./common.h::/*./common.hwarning1^ 221 ./common.h::/* Revision 1.10 1999/11/11 21:15:13 localpsi88/* Revision 1.15 2003/08/17 22:57:37 crawdad: : ::^47 : '/*' within block comment [-Wcomment]^/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). 1 packit_c.cc::^58./common.h:1 : warning:warning 1warning : :1 ./common.h^: /*: :'/*' within block comment [-Wcomment]./common.h :114:warning: 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).'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ warning97: : : :./common.h ^ /*:'/*' within block comment [-Wcomment]11:warning'/*' within block comment [-Wcomment]1: ./common.h : : : :132^./common.h40: warning'/*' within block comment [-Wcomment] :/*1 :78warning: warning /* --Joe Kenny:1: 1init_scf.cc: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: ^ ::warning :warning/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.64 '/*' within block comment [-Wcomment] ^ ./common.h: : '/*' within block comment [-Wcomment] :^warning/* guessing code. The code no longer uses OPENTYPE to specify the type of:./common.h'/*' within block comment [-Wcomment]:1 : /* ./common.h48 ^89:'/*' within block comment [-Wcomment] :: : 1/* ^231:./common.h1/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.warning: :: : : ^ ^122./common.h:warning1warning:'/*' within block comment [-Wcomment]/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a warning/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) /* Removing libfile30 from the repository. I believe that all code reference: : : '/*' within block comment [-Wcomment] : ^ packit_c.cc^./common.h133:^79'/*' within block comment [-Wcomment]warning /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad'/*' within block comment [-Wcomment] : :./common.h 1:: :^59 :./common.h1:./common.h'/*' within block comment [-Wcomment]: 29:/*115./common.h::98/* Revision 1.6 1999/11/11 16:00:38 localpsi warning:1 : :1 :: 1'/*' within block comment [-Wcomment]:^41warning1: ^'/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen: warning::1 :warning : ^: ./common.h :warninginit_scf.cc: :/* The backtransformation of the DIIS error vectors to the AO basis was not65warning'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning90: '/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment]./common.h1/* Revision 1.3 2000/06/02 13:32:14 kenny/* occupation. The keword REFERENCE and MULTP can now be used to indicate any^/* Revision 1.5 1999/08/17 19:04:13 evaleev /* 1 :: /* -Daniel ^./common.h:49 ^^^^ : 24./common.h:warning1 : warning:./common.h:'/*' within block comment [-Wcomment]: :packit_c.cc./common.h /* Removal of mxcoef stuff for chkpt runs.1:./common.h99'/*' within block comment [-Wcomment] ::60:/* map) This entailed adding a pointer array right after the header in the SCFwarning:80134: /* to the library have also been properly removed. The current version123:1 ^ :^: ::11:1::warning : ^ 1'/*' within block comment [-Wcomment]: /* Fixed minor bug in occupations. STB (11/11/99) '/*' within block comment [-Wcomment]warning ./common.h./common.h:./common.h:warning^: warningwarning: : /* Revision 1.2 2000/03/28 15:45:31 evaleev'/*' within block comment [-Wcomment]: 42:116 :'/*' within block comment [-Wcomment]1 : /* mathematically right.'/*' within block comment [-Wcomment] warning:30: init_scf.cc:'/*' within block comment [-Wcomment] ^^ 1/*./common.h:/* Finish changes to use new include paths for libraries.'/*' within block comment [-Wcomment]:warning66 /*: :125 :: ./common.h^::^11'/*' within block comment [-Wcomment]^warning: 91 :: : :./common.hwarning warning: ./common.h'/*' within block comment [-Wcomment]1 :/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet81: warning/* OH and in case your wondering who localpsi is, it is the superuser on my pc'/*' within block comment [-Wcomment] :^: :: '/*' within block comment [-Wcomment] /* -TDC50 ^warning1'/*' within block comment [-Wcomment] : :./common.h1: : ./common.hwarning:: ^/*:100'/*' within block comment [-Wcomment]124'/*' within block comment [-Wcomment]:/* Changed the default symmetric orthogonalization to the canonical :warning 1/* -TDC and EFV:/* passes all test cases on my systems. ^./common.h/* section of file30 that pointed to all of the data for the SCF caclulation.1: : /*warning^^ : '/*' within block comment [-Wcomment]^ ^ : init_scf.cc43::67./common.h::1 warning^'/*' within block comment [-Wcomment]./common.h./common.h1:31: /* Increased the MAX_BASIS and MAXIOFF to 4096./common.h : 117./common.h::/*:::135 :'/*' within block comment [-Wcomment] 182:26 warning ^:warning1: ^::1warning: 1:'/*' within block comment [-Wcomment] warning1: :: '/*' within block comment [-Wcomment]:./common.h :/* that contains my psi files. '/*' within block comment [-Wcomment] ./common.h'/*' within block comment [-Wcomment] : warning/*warningwarning: :'/*' within block comment [-Wcomment]51 ^:/* ROHF calculation) This code was moved to occ_fun.c. The code can also: /*/* -TDC : 92 1 '/*' within block comment [-Wcomment]^ ^^ ^'/*' within block comment [-Wcomment]::./common.h1/* Revision 1.5 1999/11/04 19:24:29 localpsi: ^ ./common.h : 101 ./common.h./common.h./common.h::warningwarning/* Functions were added to libfile30 to account for this and they are: ::init_scf.cc27:44: : 1^3212568::1:'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] ::1::1 warning./common.h :warning11 :warning: : 118:::: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/*warning'/*' within block comment [-Wcomment] 1 : ^warningwarning: :/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global /*'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] warning^ ./common.h/* orthogonalization. Now, if near-linear dependencies in the basis are found,^'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]: ./common.h96 :/* Revision 1.11 2002/03/25 02:51:57 janssen83./common.h ^: /*::1102^: ./common.h1:/* Revision 1.15 2003/08/17 22:57:37 crawdad./common.h1::^ : : 52/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad/* incorporated in this code.warning136: : 1./common.h:warning:: 33/* guess at any multplicity in a highspin case, provided enough electrons.^: 1 :/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix'/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment]warning: ^^ ^: : 1^ ./common.hwarning./common.h :'/*' within block comment [-Wcomment]:119 warning'/*' within block comment [-Wcomment]: : ./common.hinit_scf.cc :: ./common.h'/*' within block comment [-Wcomment]28 :'/*' within block comment [-Wcomment]1:::451:: 126 69warning:/* Revision 1.9 1999/11/04 19:24:28 localpsi ::: 1'/*' within block comment [-Wcomment] warning/* Revision 1.10 1999/11/11 21:15:13 localpsi1 1^:: ^: : warningwarning '/*' within block comment [-Wcomment]: /* Revision 1.14 2002/12/22 17:01:14 evaleev: ./common.h ./common.h:'/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment]^/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of/* libciomr.h -> libciomr/libciomr.h: 97/*:: 1 /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^./common.h103:^34 '/*' within block comment [-Wcomment]: ::1^: ^warning./common.h/*1:./common.h/* Minor fixes related to libchkpt conversion.: /* Removing libfile30 from the repository. I believe that all code reference ./common.hwarning: : ./common.h:53 ^84: :'/*' within block comment [-Wcomment]^120:: : ^'/*' within block comment [-Wcomment] 1 : 1371warning1./common.h./common.h:: /* in G94 and also fixed restarting so that if you have different wavefuntions,./common.h::: :'/*' within block comment [-Wcomment] warning46 :^1 127 warning: :'/*' within block comment [-Wcomment]291 ::1init_scf.ccwarning:: 1:'/*' within block comment [-Wcomment]: :: : warningwarning warning70'/*' within block comment [-Wcomment]:warning1: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: /*: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix'/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)'/*' within block comment [-Wcomment] warning^ ^ : ^ '/*' within block comment [-Wcomment] ./common.h./common.h./common.h::/* -TDC: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,98 :104^54 ^: 1::1/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.:./common.h 1./common.h:/* Revision 1.7 1999/11/02 18:10:12 evaleev :warning47:: 85'/*' within block comment [-Wcomment] ^/* 3. Updated and fixed all of the problems associated with my previouswarning warning^:: :'/*' within block comment [-Wcomment]/* to the library have also been properly removed. The current version : ^ 11 '/*' within block comment [-Wcomment]./common.h./common.h /*:: ^warning:: 35::/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^./common.h /* everything works. Also if you specify no DOCC and SOCC and restart, if thewarning : '/*' within block comment [-Wcomment]1281^: ./common.h'/*' within block comment [-Wcomment] :./common.h:: 121^: 99:130: warning./common.h1:::/* in G94 and also fixed restarting so that if you have different wavefuntions,: /*^ /* Revision 1.10 2001/06/29 20:39:27 evaleev: init_scf.cc 138 11 : warning'/*' within block comment [-Wcomment]: ^:warning:1 ^warning : ./common.h71 /*: '/*' within block comment [-Wcomment] :: '/*' within block comment [-Wcomment]./common.h:::^./common.h warning ./common.h/* but avoids problems when accuracy is switched and we have to wipe out densitywarning:: '/*' within block comment [-Wcomment] 10548:1:: 36'/*' within block comment [-Wcomment]:1:55'/*' within block comment [-Wcomment]^: 1: : 1::/* Direct SCF improvedwarning warning1 ./common.hwarning : : ^'/*' within block comment [-Wcomment] : /* passes all test cases on my systems.::warning86'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* guessing code. The code no longer uses OPENTYPE to specify the type of '/*' within block comment [-Wcomment]./common.h : ^:^warning1 129 :./common.h: ./common.h:1 :warning'/*' within block comment [-Wcomment]::122: 31 :warning'/*' within block comment [-Wcomment]:/* Revision 1.13 2002/11/24 22:52:17 crawdad/* Revision 1.12 2002/04/03 02:06:01 janssen1: /* OH and in case your wondering who localpsi is, it is the superuser on my pc1 : :'/*' within block comment [-Wcomment]/* wavefunctions are different, it will guess again. ^/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^^ ^ warning /*warning : ./common.h'/*' within block comment [-Wcomment]: ./common.h^: init_scf.cc/* everything works. Also if you specify no DOCC and SOCC and restart, if the::./common.h 100'/*' within block comment [-Wcomment]37^: 1 :/* -TDC72 ./common.h::49 /* Modified cscf to use libpsio to store supermatrix files../common.h^ warning:^:1:: 1/* matrices. Also added error message and exit if direct rohf singlet is::: ./common.h1 :139 ^ 130'/*' within block comment [-Wcomment]: :warning./common.h: ^warning : 106warning1:'/*' within block comment [-Wcomment]: 1./common.h./common.h::: 87:::132 :'/*' within block comment [-Wcomment]: 56'/*' within block comment [-Wcomment]1 :warning1 :: 1/* occupation. The keword REFERENCE and MULTP can now be used to indicate any:: /* : warningwarning'/*' within block comment [-Wcomment]: ^warning^: warning: /* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* that contains my psi files.warning : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : ^ ./common.hinit_scf.cc'/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries. /*^ :/*:123 ./common.h^^ 73./common.h:./common.h:^:./common.h:1:38 1::101:57 :./common.h/* Revision 1.6 1999/10/22 19:47:17 evaleev:/* attempted since it doesn't work.50 /* wavefunctions are different, it will guess again.::11warning:1 33:^warning : :^: '/*' within block comment [-Wcomment]:^:11 :'/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQTwarning./common.h : warning./common.hwarning : :'/*' within block comment [-Wcomment]warning ./common.hwarning: : :'/*' within block comment [-Wcomment]88: ^107 : :'/*' within block comment [-Wcomment] ./common.h:'/*' within block comment [-Wcomment]: :131'/*' within block comment [-Wcomment]1 1:140 : 1:/*:/*: warning^1 /* Revision 1.4 1999/11/02 18:10:13 evaleev ./common.h^ /* -TDC: :warning : : /* Revision 1.9 2001/01/04 14:13:34 sbrown/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singletwarning ./common.h'/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev^warning 51'/*' within block comment [-Wcomment]: init_scf.cc ^: ^^: 102 :'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] :./common.h./common.h:^1/*:/* --Joe Kenny 74 1:./common.h58 : 1^: :124./common.h::warning./common.h: ^'/*' within block comment [-Wcomment]: 1 :: 39108: 34 :warning1warning::1./common.h1::warning1: ::'/*' within block comment [-Wcomment] : warning: 89/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). : warning : warning : '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]^/* Revision 1.11 2002/03/25 02:51:57 janssen'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: 1 /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^'/*' within block comment [-Wcomment] : ./common.hwarning./common.h ^:: :/* 132'/*' within block comment [-Wcomment]52 /* Direct SCF improved:./common.h :^ /* Revision 1.9 1999/11/04 19:24:28 localpsi1::1/*^ ./common.h141: : ^init_scf.cc::warning40 ^ 175/* Revision 1.8 1999/11/02 23:55:55 localpsi: : 1warning: ::./common.h./common.h'/*' within block comment [-Wcomment]:/* ROHF calculation) This code was moved to occ_fun.c. The code can also^: '/*' within block comment [-Wcomment] 1/* Fixed the problem with iconv: The new versions of linux had iconv already: :90 ^warning/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.warning 103 ::/*1 : ./common.h'/*' within block comment [-Wcomment] : ^warning1: '/*' within block comment [-Wcomment]^:./common.h:: ^'/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h: 125109 warning./common.h: /*./common.h warning:^133: :^./common.h :'/*' within block comment [-Wcomment]/*59: ::1init_scf.cc1: ./common.h :'/*' within block comment [-Wcomment]1 :1:::35/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad^53 :: 76warning : :'/*' within block comment [-Wcomment] warning1 :warning1^: ./common.h::warning1421: ::'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* Revision 1.2 2000/03/28 15:45:31 evaleev./common.h :: warning: warning warning 41'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]: : ^: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 /*./common.hwarning :: 91 :^'/*' within block comment [-Wcomment]:/*1 /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix :^ warning./common.h: :/* guess at any multplicity in a highspin case, provided enough electrons.warning./common.h: ^'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]3654 :/* Revision 1.5 1999/08/17 19:04:13 evaleev1 /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^: ^: ^/* Revision 1.3 1999/08/17 19:04:15 evaleev1 ./common.h./common.h : :./common.h:/* assigned to something else so I changed all references of it to scf_conv./* Revision 1.4 1999/08/11 19:24:53 evaleev^warning104: :'/*' within block comment [-Wcomment]110: :./common.h 1 : 1126:init_scf.cc/* Increased the MAX_BASIS and MAXIOFF to 4096: warning^^ warning/* Removal of mxcoef stuff for chkpt runs.: : 1:warning134^: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^./common.h:77 :warning1: : ./common.h ./common.h/* Revision 1.10 2001/06/29 20:39:27 evaleev :^: :'/*' within block comment [-Wcomment] warning1:::143/*./common.h :60 '/*' within block comment [-Wcomment]: 92:^: 42:: 1'/*' within block comment [-Wcomment]: /*./common.hwarning:1551:./common.h1/* Revision 1.13 2002/11/24 22:52:17 crawdad:warning : '/*' within block comment [-Wcomment]: ^: warning: : warning^: 1warning:./common.h : :111'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]:: warning'/*' within block comment [-Wcomment]warning37: /* in G94 and also fixed restarting so that if you have different wavefuntions, :./common.h '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical1^:/*127/* /* -TDC: : 1 ^warning^/* Changed the default symmetric orthogonalization to the canonical^./common.h :^ : ./common.h : :105init_scf.cc'/*' within block comment [-Wcomment]warning^ ./common.h96./common.h::1: 78/* Modified cscf to use libpsio to store supermatrix files.: :::161'/*' within block comment [-Wcomment]: ^43 :./common.h1:: 1warning/* 1. Added the capability to do UHF. All of the features available with the./common.h:::1 warning:: :: 13556:warning '/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]: /* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment]^:1: :/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.warning 1'/*' within block comment [-Wcomment] : ^/* Revision 1.7 1999/11/02 18:10:12 evaleev: ./common.h warning^'/*' within block comment [-Wcomment] ^ :./common.h: :'/*' within block comment [-Wcomment]/* warning./common.h./common.h::11214438^:/* Revision 1.10 1999/11/11 21:15:13 localpsi : 128::11^:'/*' within block comment [-Wcomment]./common.h ::441: 1warning:: /*: :./common.h1:'/*' within block comment [-Wcomment]97 ^ warning/* orthogonalization. Now, if near-linear dependencies in the basis are found,::/* Revision 1.8 2000/12/05 19:40:02 sbrown warningwarning: /* everything works. Also if you specify no DOCC and SOCC and restart, if the /* -TDC 1 : /* orthogonalization. Now, if near-linear dependencies in the basis are found,./common.h : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ warning^: :^'/*' within block comment [-Wcomment]: ^ ^'/*' within block comment [-Wcomment] ./common.h 57 ./common.hinit_scf.ccwarning./common.h/*:::./common.h::: 621061:13679/* Direct SCF improved'/*' within block comment [-Wcomment]^ :::39:: ^1./common.h1::/* other refrences have been added for UHF. :warning11 :/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad145 warning1: :: ./common.h ::1129^:: :'/*' within block comment [-Wcomment] warning^: warning : : 1'/*' within block comment [-Wcomment]warning warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h:./common.h: '/*' within block comment [-Wcomment] warning:: '/*' within block comment [-Wcomment]warning: 45/*:: 113/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)1 '/*' within block comment [-Wcomment]: /* Revision 1.9 2001/01/04 14:13:34 sbrown^:^ 1 /*warning :: ^./common.h ./common.h:^ warning'/*' within block comment [-Wcomment]: :4098./common.h/* Added Unrestricted Kohn-Sham DFT./* wavefunctions are different, it will guess again../common.h'/*' within block comment [-Wcomment] :::1 :^^158/*/* Revision 1.3 1999/08/11 18:39:03 evaleev:130 ::/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be./common.h ^ ./common.hwarning:^: 141'/*' within block comment [-Wcomment] ./common.h: 1./common.h: 1::::^129::^ 63 107warning : 1^ warning::: warning:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad'/*' within block comment [-Wcomment] : ^ '/*' within block comment [-Wcomment]./common.h11: init_scf.cc '/*' within block comment [-Wcomment]warning ::: :./common.h80: 137 warning./common.h::/*146 :'/*' within block comment [-Wcomment]: warning1: :41::'/*' within block comment [-Wcomment]1^1 : 1 warning:: '/*' within block comment [-Wcomment]:warning : : ./common.h/* Revision 1.6 1999/10/22 19:47:17 evaleev warningwarning'/*' within block comment [-Wcomment]/*'/*' within block comment [-Wcomment]: 142: ^: ^'/*' within block comment [-Wcomment]:./common.h/*'/*' within block comment [-Wcomment] 1: ^:131 : 1/* Fixed the problem with iconv: The new versions of linux had iconv already:./common.h warning: 64warning: ./common.h/* to the library have also been properly removed. The current version^ :: '/*' within block comment [-Wcomment]/* Removal of mxcoef stuff for chkpt runs. :^ ^1'/*' within block comment [-Wcomment]108 : :./common.h./common.h :./common.h1:warning42:59:: :30: '/*' within block comment [-Wcomment]1:11warning :/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/* Added some checks on the lowest eigenvalue of the overlap matrix.:/* Revision 1.4 1999/08/11 19:24:53 evaleev/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no:: ^ '/*' within block comment [-Wcomment]warning : ^warning : ^ ^warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)../common.h : ./common.h : :^/* -TDC'/*' within block comment [-Wcomment] init_scf.cc :143 147138^./common.h/* Revision 1.7 2000/10/13 19:51:19 evaleev::132:: : /* Revision 1.8 1999/11/02 23:55:55 localpsi81^1:11./common.h::1 warning: :: :/* passes all test cases on my systems../common.h^: 1'/*' within block comment [-Wcomment] 43 warning: : warning : :'/*' within block comment [-Wcomment]1warning^: 65warning'/*' within block comment [-Wcomment]: /*./common.h :^ : : 1:./common.h 109 /*'/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]:: :warning31warning::/* assigned to something else so I changed all references of it to scf_conv.1 : 133: : 1 :^ :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ warningwarning1 ./common.h : : :/* :^'/*' within block comment [-Wcomment]148 '/*' within block comment [-Wcomment]./common.h :warning60 :./common.h: ::1/* -TDC1'/*' within block comment [-Wcomment]44 : ::/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. /* longer a square matrix. Had to rework some routines in libfile30, and add some.^^ 1 warning./common.hwarning: : ::/* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ ./common.h144: warning/*:32^1: : ^/* Revision 1.5 1999/08/17 19:04:13 evaleev./common.hinit_scf.cc:'/*' within block comment [-Wcomment]1 :^: :./common.h13982warning./common.h/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. :::: :'/*' within block comment [-Wcomment] warning/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.: 61'/*' within block comment [-Wcomment]11134 :^ : :1:: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad/* Revision 1.2 1999/07/24 18:13:49 crawdad1 :/*^ /*warning warning warning ^./common.h : : : ^'/*' within block comment [-Wcomment]: warning^'/*' within block comment [-Wcomment]110^./common.h'/*' within block comment [-Wcomment]./common.h : :./common.h 1: ./common.h::./common.h'/*' within block comment [-Wcomment]: :1456614933:::: 11warning:: 1145::::'/*' within block comment [-Wcomment]: 1 /*warning:warningwarning warning/* Revision 1.8 2000/12/05 19:40:02 sbrown: : : warning: : ^ '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ ./common.h:./common.h ./common.h:114:1: warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^/* Revision 1.14 2002/12/22 17:01:14 evaleev ./common.h^: 115:1./common.h::34:1 warning: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ./common.h:^116 :1./common.h:: 35:warning1: :In file included from '/*' within block comment [-Wcomment]scf_iter.cc:warning 102: '/*' within block comment [-Wcomment]: /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h /* :./common.h^10: 117:./common.h1:::361 :: warningwarning1: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning : /* Functions were added to libfile30 to account for this and they are /* Revision 1.16 2004/05/03 04:32:40 crawdad ^'/*' within block comment [-Wcomment]^ ./common.h./common.h/* Revision 1.13 2002/11/24 22:52:17 crawdad:: ^11811: :1./common.h1: ::warning: '/*' within block comment [-Wcomment] 37 :warning1: /* Major mods based on merge with stable psi-3-2-1 release. Note that this:'/*' within block comment [-Wcomment] ^ ./common.h:warning/* incorporated in this code. 12:: '/*' within block comment [-Wcomment]^1 :./common.h/* Merging the gbye-file30 branch into the main trunk. :^warning119 :1:: ./common.h warning'/*' within block comment [-Wcomment]:: 38'/*' within block comment [-Wcomment]:1/* version has not been fully tested and some scf-optn test cases do not run : /* ^ warning ^ ./common.h: ./common.h:120'/*' within block comment [-Wcomment]:: 131::/* -TDC 1 warning:^: warning./common.h'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]39/* 3. Updated and fixed all of the problems associated with my previous ^ : 1./common.h/* correctly beccause of changes in mid-March 2004 to optking.: ^:121 : 1./common.hwarning:: : 14: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 ^/* guessing code. The code no longer uses OPENTYPE to specify the type of ^ /* -TDC ./common.h^:^ 40./common.h :./common.h::1./common.h:122140: 15:::warning: 111:'/*' within block comment [-Wcomment]: : /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^warning warning: : warning/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: ./common.h '/*' within block comment [-Wcomment]:^ 150/* and a whole bunch of other codes has to be fixed to work with such basis sets. /* occupation. The keword REFERENCE and MULTP can now be used to indicate any/*: ./common.h^ ^ 1:./common.h^./common.h:41: : :16./common.h141:1warning:1::: 123'/*' within block comment [-Wcomment]:1 :1 :warning :warning : /* -Daniel: warningwarning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]: ^ '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.h/* Removal of mxcoef stuff for chkpt runs./* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev : ^/* /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet 151^ ./common.h^: ^ :1 ./common.h17:./common.h:./common.h: :42::1warning1241142::: ::1 '/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] : warning/* warningwarning: : '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]^/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in '/*' within block comment [-Wcomment] ^ /* -TDC ^ /* ROHF calculation) This code was moved to occ_fun.c. The code can also ./common.h/* Revision 1.4 1999/08/11 19:24:53 evaleev ./common.h:18:^^:431 ::./common.h./common.h1: :: warning143125:1warning: ::: '/*' within block comment [-Wcomment]1 '/*' within block comment [-Wcomment] :warning /* AO basis, to avoid difficulties of transforming between MO and AO bases: /*warning ^'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment]./common.h:19 /* guess at any multplicity in a highspin case, provided enough electrons.:./common.h 1:^/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.44: :warning./common.h:126^ 1: :./common.h: '/*' within block comment [-Wcomment] 1:warning: '/*' within block comment [-Wcomment]:144/* when linear dependencies are present.: warning 1: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad^In file included from :'/*' within block comment [-Wcomment] packit_c.cc ^ ./common.h::warning/*: ./common.h:2068: '/*' within block comment [-Wcomment]45::1./common.h^ 1:: /*: 10:1./common.h warning::^warning: '/*' within block comment [-Wcomment] 127 : /* warning:'/*' within block comment [-Wcomment]./common.h^: 1 : '/*' within block comment [-Wcomment]:145/* Minor fixes related to libchkpt conversion. ^ ./common.h: warning:211/* Revision 1.16 2004/05/03 04:32:40 crawdad : ./common.h::^'/*' within block comment [-Wcomment]:1 warning 46: warning: ./common.h:1/* Revision 1.7 1999/11/02 18:10:12 evaleev: '/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment] 11: ^ 1warning/* Revision 1.3 1999/08/11 18:39:03 evaleev ./common.h:: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad^: '/*' within block comment [-Wcomment] 128:warning ^./common.h:1: '/*' within block comment [-Wcomment]/* -TDC 146: ^./common.h:1: :./common.h/* Major mods based on merge with stable psi-3-2-1 release. Note that this warning22:warning^: '/*' within block comment [-Wcomment]:47 : 1:'/*' within block comment [-Wcomment]./common.h/* Direct SCF improved:1 : : 12warning^warning/* Added some checks on the lowest eigenvalue of the overlap matrix.:: '/*' within block comment [-Wcomment]: 1./common.h: '/*' within block comment [-Wcomment]^:129 warning/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. :/*./common.h: ^1 :'/*' within block comment [-Wcomment] :^147 ./common.h:warning:./common.h/* version has not been fully tested and some scf-optn test cases do not run ^1: 23:: :'/*' within block comment [-Wcomment] 1:48 ./common.h/* :1:warning warning^:13:1: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ init_scf.cc:83:1: warning: warning/*'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]111:./common.h warning '/*' within block comment [-Wcomment]/* Minor fixes related to libchkpt conversion.: '/*' within block comment [-Wcomment]:62 warning: : ^ 1:/*: '/*' within block comment [-Wcomment]130 ^ '/*' within block comment [-Wcomment]: : 1 :^1 ./common.h /* /* Minor fixes related to libchkpt conversion../common.h::warningwarning: ./common.h148 46^ :: : warning67/* and a whole bunch of other codes has to be fixed to work with such basis sets.:^/* correctly beccause of changes in mid-March 2004 to optking.: /* Revision 1.12 2002/04/03 02:06:01 janssen: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: 1 1 ^'/*' within block comment [-Wcomment] ./common.h1:^:^./common.h :: :99 warninginit_scf.ccwarning:46./common.hwarning/* Added Unrestricted Kohn-Sham DFT.: :./common.h: 1::84: '/*' within block comment [-Wcomment] :1'/*' within block comment [-Wcomment]::14/* Revision 1.6 1999/10/22 19:47:17 evaleev '/*' within block comment [-Wcomment]/* 1. Added the capability to do UHF. All of the features available with the1^: : 49 : 1warning^:warning ^:: /* -TDC1: ./common.hwarning '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]: ^: warning/* Revision 1.2 1999/07/24 18:13:49 crawdad./common.h 63 ./common.h/* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment]/* -TDC: :warning:: ./common.h ^ 1'/*' within block comment [-Wcomment]131: 112^:^ :/* :'/*' within block comment [-Wcomment]: 47 ./common.h1 1warning^/* -TDC:./common.h./common.h/* OH and in case your wondering who localpsi is, it is the superuser on my pc::: : : 1:149'/*' within block comment [-Wcomment]^68 ^ init_scf.cc:47: : warningwarning: :11/*./common.h./common.h: 851: :warning: ::/* Finish changes to use new include paths for libraries.'/*' within block comment [-Wcomment]::'/*' within block comment [-Wcomment] : 100^15 1 warningwarning'/*' within block comment [-Wcomment]:warning :^:: : 1 : 1./common.h /*'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]::./common.hwarning 64:: ^/* other refrences have been added for UHF.warning/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)./*warning:'/*' within block comment [-Wcomment]50 : : :1 '/*' within block comment [-Wcomment]./common.h^^^'/*' within block comment [-Wcomment]1: : :./common.h48./common.h/* Added portions to separate out the correlation and exchange energy at the./common.h/*/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict./* Revision 1.2 1999/08/11 19:24:53 evaleevwarning /* that contains my psi files.::: : : warning 113248:^113^^^'/*' within block comment [-Wcomment]: ^::1 : '/*' within block comment [-Wcomment] 1:1./common.h./common.h ./common.hwarninginit_scf.cc./common.h: /* Revision 1.7 2000/10/13 19:51:19 evaleevgprgid.cc::::: :: /*warning :6916150'/*' within block comment [-Wcomment]86101warning : ^warning: :::9 ::: ^'/*' within block comment [-Wcomment] 1'/*' within block comment [-Wcomment]11:1:11'/*' within block comment [-Wcomment] : ./common.h::: :: ./common.h/*/*/* Revision 1.12 2002/04/03 02:06:01 janssen65 /* Revision 1.12 2002/04/03 02:06:01 janssenwarning warning: :warningwarning : warningwarning: 51^^^1: : ^'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h '/*' within block comment [-Wcomment]1 ./common.h ./common.h./common.h:: warning:::/*/* -Daniel/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev49 : 13349114 :warning'/*' within block comment [-Wcomment]::^:^^/* end the calculation as well as do the consistency check on the integrated1: /* Revision 1.2 1999/08/17 19:04:15 evaleev/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.11 1 :'/*' within block comment [-Wcomment]./common.h :::./common.h^./common.h :^^ : warning:17 warningwarningwarning151: 102./common.h:: : : :::111'/*' within block comment [-Wcomment]gprgid.cc :/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a10 :1^ :./common.h /* Revision 1.11 2002/03/25 02:51:57 janssen:warning 115: ^:1'/*' within block comment [-Wcomment]70 ./common.h: : :1:/* Changed the default symmetric orthogonalization to the canonicalwarning52 warning: :1^ : '/*' within block comment [-Wcomment]:gprgid.cc'/*' within block comment [-Wcomment] :11/* density.warning/* map) This entailed adding a pointer array right after the header in the SCF : 1: ^^:'/*' within block comment [-Wcomment] ./common.h./common.hwarning::/* libciomr.h -> libciomr/libciomr.h: 71116 '/*' within block comment [-Wcomment]:: ^11 ::/* orthogonalization. Now, if near-linear dependencies in the basis are found, ./common.h warning: ^ :warning: '/*' within block comment [-Wcomment] gprgid.cc:53'/*' within block comment [-Wcomment] 12:/* section of file30 that pointed to all of the data for the SCF caclulation./*:1 1:^^: warningwarning./common.h./common.h:: : '/*' within block comment [-Wcomment] :117:72'/*' within block comment [-Wcomment]/*1: :1^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: warning ^ warning: ./common.h: '/*' within block comment [-Wcomment] gprgid.cc'/*' within block comment [-Wcomment] ::/* Functions were added to libfile30 to account for this and they are54/* Revision 1.5 2000/07/10 18:03:30 sbrown 13 :1^ :1^ :./common.h:./common.h:118 : warning:warning73:: '/*' within block comment [-Wcomment]1: 1: :'/*' within block comment [-Wcomment] warning /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: warning: /* Revision 1.10 2001/06/29 20:39:27 evaleev^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* incorporated in this code. ^^/* Enabling cscf to send over just the occupied SCF eigenvector for DFTgprgid.cc :./common.h^14./common.h: ::551./common.h:119:1: :74: warning:1warning: 1:: '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] warning: warning '/*' within block comment [-Wcomment]: /* Modified cscf to use libpsio to store supermatrix files. '/*' within block comment [-Wcomment]/* longer a square matrix. Had to rework some routines in libfile30, and add some. /* ^^ ^ /* calculations. Only done for the RHF case. gprgid.cc./common.h ./common.h:::^56120:15 :1:1:./common.h: :175warning ::1: warning : '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]warningwarning: /* : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/*/* 3. Updated and fixed all of the problems associated with my previous^ ^^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT./common.h :./common.h./common.h^57::121 gprgid.cc:176:1::16::1: :1warningwarning : :init_scf.cc'/*' within block comment [-Wcomment]:: warning/* Changed the default symmetric orthogonalization to the canonical: /* 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]: warning : '/*' within block comment [-Wcomment] warning : 87'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^warning ^'/*' within block comment [-Wcomment]: : 1'/*' within block comment [-Wcomment]: warning./common.h/*: ./common.h: :'/*' within block comment [-Wcomment]135 66/* Revision 1.5 1999/08/17 19:04:13 evaleev:^: 1/*^ 1:: /* Revision 1.4 2000/06/22 22:14:58 evaleev /* Revision 1.9 2001/01/04 14:13:34 sbrown warningwarning^: /* The backtransformation of the DIIS error vectors to the AO basis was not^: ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ init_scf.cc:: 88/* Finish changes to use new include paths for libraries. ./common.h/* Revision 1.9 1999/11/04 19:24:28 localpsi^ ./common.h^: 134::1 :: /* and a whole bunch of other codes has to be fixed to work with such basis sets./*/* guessing code. The code no longer uses OPENTYPE to specify the type of771:^ ./common.hwarning./common.h58 : 1 :1 :: :24^:^: ^:'/*' within block comment [-Wcomment]103 :./common.h 1 :warning./common.h: 1:gprgid.cc./common.hwarning: :warning'/*' within block comment [-Wcomment]warning:: 50: :122'/*' within block comment [-Wcomment]67: :/* orthogonalization. Now, if near-linear dependencies in the basis are found, : 17'/*' within block comment [-Wcomment]warning: 1:1 1'/*' within block comment [-Wcomment] : :'/*' within block comment [-Wcomment]1:: : ^/* Revision 1.1.1.1 1999/04/12 16:59:27 evaleevwarning warning : ^warning./common.hwarning: :'/*' within block comment [-Wcomment]136 : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:init_scf.cc :/* mathematically right.89 '/*' within block comment [-Wcomment] 1:^/*:1/* :/* Changed the default symmetric orthogonalization to the canonical^^warning : ./common.h'/*' within block comment [-Wcomment] : 25warning ./common.h^gprgid.cc:: /* Revision 1.6 2000/08/23 17:15:16 sbrown'/*' within block comment [-Wcomment]: :1 : 5118./common.h^ /* Fixed the problem with iconv: The new versions of linux had iconv already: ./common.h::1warning1: /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix'/*' within block comment [-Wcomment]^ : 135:: 68 :warning./common.h^/* occupation. The keword REFERENCE and MULTP can now be used to indicate anywarning:/* -TDC and EFV1: :: 59 : ^1 '/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] ./common.h:^ /* Added a version of CSCF that can work with CINTS.warning1 ./common.h: warning : ::104123/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)./* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: ^./common.h '/*' within block comment [-Wcomment] ::1 1 '/*' within block comment [-Wcomment]^:init_scf.ccwarning::^: 26: :./common.h90 :/* Revision 1.11 2002/03/25 02:51:57 janssen 1./common.h1:'/*' within block comment [-Wcomment]:warning/* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev: '/*' within block comment [-Wcomment]warning:: :78 :137 ^ '/*' within block comment [-Wcomment]warning : warning1: ::1^ ./common.h'/*' within block comment [-Wcomment]: 52'/*' within block comment [-Wcomment]: 1/* orthogonalization. Now, if near-linear dependencies in the basis are found, : : /* -Edgprgid.ccwarning/* Added portions to separate out the correlation and exchange energy at the/*: ^warning : ^'/*' within block comment [-Wcomment]warning : ^19^ : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h 1./common.h:./common.h : /*: :^69warning/* in G94 and also fixed restarting so that if you have different wavefuntions,27136:: :: 1./common.h /* assigned to something else so I changed all references of it to scf_conv./* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet11'/*' within block comment [-Wcomment]:: :^79 : 1 ^: warning./common.h:^ /* libciomr.h -> libciomr/libciomr.h warning./common.h: :: warning./common.h: '/*' within block comment [-Wcomment]124105warning:^: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no:'/*' within block comment [-Wcomment]60 ::: 1'/*' within block comment [-Wcomment] ./common.h^ 11'/*' within block comment [-Wcomment]:: : : /* Added a version of CSCF that can work with CINTS. 53 warningwarning./common.hwarning:^138::: 1: :: 1'/*' within block comment [-Wcomment]:gprgid.cc '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :warning/* Revision 1.15 2003/08/17 22:57:37 crawdad ^warning /* Revision 1.3 2000/06/02 13:32:14 kenny20/* : : ./common.h: ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :1^:/* ^28 /* end the calculation as well as do the consistency check on the integrated /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will bewarning./common.h./common.h : : ./common.h::801^'/*' within block comment [-Wcomment]: ^:61:54 /* -Ed./common.h::11:warning ./common.h^/* everything works. Also if you specify no DOCC and SOCC and restart, if the/* ROHF calculation) This code was moved to occ_fun.c. The code can also:70::1: :: warning warning1: '/*' within block comment [-Wcomment]137: ^^warning:'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] : ./common.h./common.hwarning : 1/* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment] ::106/*125'/*' within block comment [-Wcomment]::^: 1 1./common.h^:warning:: : ./common.hwarning139/* density.:warning'/*' within block comment [-Wcomment]: : 1: /* Revision 1.10 2001/06/29 20:39:27 evaleev '/*' within block comment [-Wcomment]81^: '/*' within block comment [-Wcomment] : ^warning : ./common.h/* Revision 1.8 2000/12/05 19:40:02 sbrown1 /* Removing libfile30 from the repository. I believe that all code reference^'/*' within block comment [-Wcomment] :./common.h71:: ./common.h:55 ^warning :1:: 62'/*' within block comment [-Wcomment]:: 1./common.h1 /*/* wavefunctions are different, it will guess again.: : :warning29warning ^ : : :^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning/* guess at any multplicity in a highspin case, provided enough electrons.'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]1^ ./common.h./common.h: : 82 :: 1^:./common.h107'/*' within block comment [-Wcomment]: /*: : 1 warning^warning126: :'/*' within block comment [-Wcomment]./common.h: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: 1 :'/*' within block comment [-Wcomment] warning:: 138 :./common.hwarning:'/*' within block comment [-Wcomment]/* Added Unrestricted Kohn-Sham DFT.^ 1: 72'/*' within block comment [-Wcomment]: 1 :^ : ./common.h/*warning /* Modified cscf to use libpsio to store supermatrix files.warning:: ./common.h: /* 140^^'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] :^ 63'/*' within block comment [-Wcomment]1 ./common.h./common.h::/* to the library have also been properly removed. The current version/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ::./common.h :1 56^:127warning:108::^ 1: ./common.h./common.h1 1/* Revision 1.5 2000/07/10 18:03:30 sbrownwarning:: '/*' within block comment [-Wcomment]::83:: '/*' within block comment [-Wcomment]warning 30: 1warning^ warning : : /* Finish changes to use new include paths for libraries.: /*^:: '/*' within block comment [-Wcomment]warning./common.h/* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 : ^ : :'/*' within block comment [-Wcomment]73 ./common.h : /* ^:./common.h1^50 warning : ./common.h'/*' within block comment [-Wcomment]::: :./common.h :64warning1139:57::: : /* Revision 1.7 1999/11/02 18:10:12 evaleev/* and a whole bunch of other codes has to be fixed to work with such basis sets.11 '/*' within block comment [-Wcomment]1warning: ::^/* Revision 1.8 1999/11/02 23:55:55 localpsi : ^^ /* passes all test cases on my systems. warningwarning'/*' within block comment [-Wcomment] warning./common.h./common.h^: : '/*' within block comment [-Wcomment]: :./common.h141:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/*./common.h ::109 : ^ :^311281:1./common.h ::1./common.h:: :1 :51warning:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT/* Revision 1.9 2001/01/04 14:13:34 sbrown 84::warning1: '/*' within block comment [-Wcomment]: 1^:^ :warning : warning '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ./common.hwarning:: /* Revision 1.7 2000/10/13 19:51:19 evaleevwarning '/*' within block comment [-Wcomment]/* ./common.h74'/*' within block comment [-Wcomment] : ^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT :^./common.h: 1/* -TDC'/*' within block comment [-Wcomment]^ 58 ::165: : /* Direct SCF improved./common.h:: ^1 :./common.h 142warning ^ :warning: : :./common.hwarning140/* Revision 1.11 2002/03/25 02:51:57 janssen/* Shawn Brown - (11/2/99) Modified to the code in a few major ways../common.h'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]1 :: 32: 129:::1'/*' within block comment [-Wcomment]1^^ :1 warning: warning:: warning/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: ./common.h: :./common.h52: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* calculations. Only done for the RHF case.: 1110:warning ^ :/*1: :warning ^ '/*' within block comment [-Wcomment] : warning/* Fixed the problem with iconv: The new versions of linux had iconv already./common.h^./common.h :'/*' within block comment [-Wcomment]75: :'/*' within block comment [-Wcomment]^ /*:./common.h185 :^: /* Revision 1.4 1999/08/11 19:24:53 evaleev:/* ./common.h130./common.h 1 ^^:::warning: 331::1./common.h:59::: 143 ./common.h /* libciomr.h -> libciomr/libciomr.h1/* and a whole bunch of other codes has to be fixed to work with such basis sets.'/*' within block comment [-Wcomment]::warning/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.warningwarning :^ ^1 111: : : '/*' within block comment [-Wcomment] :/*:./common.h1'/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] warning./common.h : warning53:: : : ./common.h'/*' within block comment [-Wcomment]:^141: 1'/*' within block comment [-Wcomment]: 66: ./common.h warning:: 11warning:'/*' within block comment [-Wcomment]76::: warning: '/*' within block comment [-Wcomment]warning/* Revision 1.6 1999/10/22 19:47:17 evaleev: /* Revision 1.14 2002/12/22 17:01:14 evaleev1 : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :^/*^ /* /*warning ./common.h^^ ./common.h: :'/*' within block comment [-Wcomment]: ./common.h^/* but avoids problems when accuracy is switched and we have to wipe out density131 34:./common.h142 :/* assigned to something else so I changed all references of it to scf_conv.1^::::1 ./common.h 154warning:: :^ warning::67 ./common.h1'/*' within block comment [-Wcomment]/* 1. Added the capability to do UHF. All of the features available with the : ./common.h/* Revision 1.4 2000/06/22 22:14:58 evaleev/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.:warning :^: '/*' within block comment [-Wcomment]: 1: 86 :^1 ./common.h^60./common.h::'/*' within block comment [-Wcomment]warning:: : 112./common.h:: 1 1441warning::'/*' within block comment [-Wcomment]:warning:: 77 /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).: 1'/*' within block comment [-Wcomment]warning:: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^warning:: 1 : '/*' within block comment [-Wcomment]/* Revision 1.4 1999/08/11 19:24:53 evaleev/* warningwarning: : ./common.h^'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment]/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.:/* Revision 1.10 2001/06/29 20:39:27 evaleev ./common.h./common.h::/*61132:^1^143 :: : ^1 1 ./common.h/* Revision 1.6 2000/08/23 17:15:16 sbrown:./common.h :warning./common.h:: :^warning : /* other refrences have been added for UHF.55./common.h:14535: warning'/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is 1:::'/*' within block comment [-Wcomment]: ^:68 :111:'/*' within block comment [-Wcomment] ^ warning:: :'/*' within block comment [-Wcomment] ./common.h :/*: /* Revision 1.8 2000/12/05 19:40:02 sbrownwarningwarning./common.hwarning:113: : : ^warning: 87'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^1 '/*' within block comment [-Wcomment] : : 1 : ./common.h./common.h'/*' within block comment [-Wcomment]: :/*: 62^ warning 133:/* Modifications for KS DFT. 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:^11:'/*' within block comment [-Wcomment] : : : warning./common.h'/*' within block comment [-Wcomment]/* Modified cscf to use libpsio to store supermatrix files./* 36^ /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: : ^ :^warning : ./common.h'/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]:78 /* Revision 1.3 1999/08/11 18:39:03 evaleev1: 56114::1 :./common.h ^: :warning1:warning144/* attempted since it doesn't work.1: ./common.h/* Added portions to separate out the correlation and exchange energy at the: : : :^'/*' within block comment [-Wcomment]: ^warning'/*' within block comment [-Wcomment]1/* Added Unrestricted Kohn-Sham DFT. ^146 /* Revision 1.5 1999/08/17 19:04:13 evaleev: ^: warning: '/*' within block comment [-Wcomment]./common.h:./common.h:69:1: warning: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h./common.h:18:1: warning: '/*' within block comment [-Wcomment] :115:1: warning: '/*' within block comment [-Wcomment]./common.h :88:1: warning: '/*' within block comment [-Wcomment] ./common.h/* --Joe Kenny: 63:^1: warning: '/*' within block comment [-Wcomment] ./common.h:89/* :^1 :./common.h :warning64/* AO basis, to avoid difficulties of transforming between MO and AO bases:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: '/*' within block comment [-Wcomment]:^ warning : '/*' within block comment [-Wcomment]/* /* Revision 1.7 2000/10/13 19:51:19 evaleev^./common.h : ^19 ./common.h:65:1: warning: '/*' within block comment [-Wcomment] :1./common.h:: 90warning:: 1'/*' 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. :^ /* section of file30 that pointed to all of the data for the SCF caclulation../common.h ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] :66:/* Revision 1.2 2000/03/28 15:45:31 evaleev11 ::^ /* when linear dependencies are present.warning : warning./common.h^: 91:1'/*' within block comment [-Wcomment]./common.h: :: /*warning: '/*' within block comment [-Wcomment] 20 '/*' within block comment [-Wcomment]:^ 1./common.h::67 : 1warning/* Functions were added to libfile30 to account for this and they are: warning: '/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment] /*./common.h :/* Increased the MAX_BASIS and MAXIOFF to 4096^/*118 :^1 :/* Revision 1.6 2000/08/23 17:15:16 sbrown ./common.h^ ./common.h:68 : : ^192:warning./common.h : : 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] :warning: ./common.h'/*' within block comment [-Wcomment]145/*:/* Added some checks on the lowest eigenvalue of the overlap matrix. : 1^: ./common.h:/* incorporated in this code.96:1: 21 warning ^:^: warning 1'/*' within block comment [-Wcomment]:./common.h warning./common.h:147:/* Added portions to separate out the correlation and exchange energy at the:: : 1119:'/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] : 1: warning: '/*' within block comment [-Wcomment] /* warning ./common.h: :^/* Revision 1.10 1999/11/11 21:15:13 localpsi69'/*' within block comment [-Wcomment] ^ ./common.h./common.h:97:1: warning: : :'/*' within block comment [-Wcomment]1120/* Revision 1.3 1999/08/11 18:39:03 evaleev: :/* 1 : ^ ./common.h:146:1: warning: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad'/*' within block comment [-Wcomment]warning^ ^ : warning./common.h'/*' within block comment [-Wcomment]./common.h :148:1: warning: '/*' within block comment [-Wcomment] : :22'/*' within block comment [-Wcomment]: 1: warning: /*'/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h/* end the calculation as well as do the consistency check on the integrated: 98^ :^ 1 :./common.h warning:./common.h/* Added some checks on the lowest eigenvalue of the overlap matrix.: 70::/* Revision 1.2 1999/07/24 18:13:49 crawdad '/*' within block comment [-Wcomment]1 : 57^warning:^: /* 1'/*' within block comment [-Wcomment]: 134 /* 3. Updated and fixed all of the problems associated with my previous./common.h./common.h ^ :warning147^: 1: ./common.hwarning:: : :149/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.:: 1'/*' within block comment [-Wcomment]/* density.121./common.h :1^'/*' within block comment [-Wcomment]: 99: ^ warning: '/*' within block comment [-Wcomment]: : 1 1warning./common.h::/*./common.h: :'/*' within block comment [-Wcomment]71 :warning warning:23: ^: 1'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]1 /* Revision 1.9 2001/01/04 14:13:34 sbrown: ^ ./common.h:58:warning./common.h:: :1'/*' within block comment [-Wcomment]warning:148/* Changed the default symmetric orthogonalization to the canonical : ^ ./common.h:135:1:'/*' within block comment [-Wcomment]:1 :warningwarning : : '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]/*: '/*' within block comment [-Wcomment] ^/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:72./common.h:1: warning:: /* OH and in case your wondering who localpsi is, it is the superuser on my pc150'/*' within block comment [-Wcomment]: 1 :^ warning/* guessing code. The code no longer uses OPENTYPE to specify the type of: '/*' within block comment [-Wcomment] /* -Daniel^ ./common.h :/* The backtransformation of the DIIS error vectors to the AO basis was not100./common.h :^:1221:^1:: warning/* Revision 1.2 1999/07/24 18:13:49 crawdadwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h :^73./common.h./common.h: /* orthogonalization. Now, if near-linear dependencies in the basis are found,::151./common.h/* Fixed the problem with iconv: The new versions of linux had iconv already::/* that contains my psi files.149 :^1: warning: '/*' within block comment [-Wcomment] 24 11:^^./common.h:::1101 :warning./common.h1: :'/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ :./common.h./common.h:warning /* Revision 1.13 2002/11/24 22:52:17 crawdadwarning59::: warning136123::1: warning: '/*' within block comment [-Wcomment]:: : 1/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.'/*' within block comment [-Wcomment]^1 '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : ^/* Enabling cscf to send over just the occupied SCF eigenvector for DFT./common.h/*: /* warningwarning: ./common.h^: ^^:'/*' within block comment [-Wcomment]37 : /* mathematically right. 150:./common.h'/*' within block comment [-Wcomment]: :./common.h11 ^102:: :: warning1warning:./common.h74: :'/*' within block comment [-Wcomment]warning: 25:: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be'/*' within block comment [-Wcomment]/* Revision 1.3 1999/08/11 18:39:03 evaleev:1'/*' within block comment [-Wcomment] 1/* assigned to something else so I changed all references of it to scf_conv.: :^^warning^/* -Daniel ./common.h/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: ^'/*' within block comment [-Wcomment]/* Merging the gbye-file30 branch into the main trunk. ./common.hwarning: ./common.h137 :^: : ./common.h:^146'/*' within block comment [-Wcomment]1/* Revision 1.9 1999/11/04 19:24:28 localpsi:60: ./common.h1 :: ^ warningwarning151: ::'/*' within block comment [-Wcomment]124./common.h : /* calculations. Only done for the RHF case.:1'/*' within block comment [-Wcomment] :/* -TDC and EFV:./common.h38 :1 1 ::^::^ 103 1 warning:warning ./common.h:warning: 1 : : :./common.h'/*' within block comment [-Wcomment]:warning '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]26: :: warning : 751'/*' within block comment [-Wcomment]/*'/*' within block comment [-Wcomment]:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no:1/*: ^warning ^/* Added some checks on the lowest eigenvalue of the overlap matrix. ^warning./common.h/* -TDC: : ^'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment]^ 61 ./common.h : :./common.h./common.h/*1381::1:: /*:39 147warning^ : 1:^: '/*' within block comment [-Wcomment]warning/* ROHF calculation) This code was moved to occ_fun.c. The code can also:1 :./common.h : :./common.h^'/*' within block comment [-Wcomment]: warningwarning/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: 7627./common.h: : 125^'/*' within block comment [-Wcomment] ::'/*' within block comment [-Wcomment]1: 11./common.h::: :warning/*/* /* Revision 1.8 2000/12/05 19:40:02 sbrownwarning 104: warning: ^:'/*' within block comment [-Wcomment]^ : ^'/*' within block comment [-Wcomment] 1'/*' within block comment [-Wcomment]./common.h: ./common.h: ./common.h:40warning:: 148:62'/*' within block comment [-Wcomment]::11/* longer a square matrix. Had to rework some routines in libfile30, and add some. ::1 :^warningwarning : '/*' within block comment [-Wcomment]: ./common.hwarning'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]/* Revision 1.4 2000/06/22 22:14:58 evaleev139 : 1^: /* Revision 1.15 2003/08/17 22:57:37 crawdadwarning: '/*' within block comment [-Wcomment]./common.h^ : 77/* guess at any multplicity in a highspin case, provided enough electrons.: 1^./common.h :: 28warning:./common.h1: :'/*' within block comment [-Wcomment]: /* Revision 1.2 1999/07/24 18:13:49 crawdadwarning126/* Added Unrestricted Kohn-Sham DFT. : :^'/*' within block comment [-Wcomment]^1/* in G94 and also fixed restarting so that if you have different wavefuntions, /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad : ./common.h ^warning:^./common.h: :149 ./common.h'/*' within block comment [-Wcomment]:631:: ./common.h::10541 :/*1:warning1 :1: :'/*' within block comment [-Wcomment]^:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT warning warningwarning: ^./common.h: : :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]127 '/*' within block comment [-Wcomment] ./common.h: :1140:/*: 1/* Removing libfile30 from the repository. I believe that all code reference warning^: : '/*' within block comment [-Wcomment]^./common.hwarning :: 64'/*' within block comment [-Wcomment]:./common.h 1:29:: /* Removal of mxcoef stuff for chkpt runs.1warning :: ^/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. /* Modifications for KS DFT. 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]warning./common.h ^ : :^42'/*' within block comment [-Wcomment]./common.h /* everything works. Also if you specify no DOCC and SOCC and restart, if the:: 150/* Revision 1.7 1999/11/02 18:10:12 evaleev :1./common.h ^1::: ^78 : warning1./common.h: warning./common.h'/*' within block comment [-Wcomment]::128:/* Revision 1.7 2000/10/13 19:51:19 evaleev: '/*' within block comment [-Wcomment] :106/* and a whole bunch of other codes has to be fixed to work with such basis sets.^warning/* -TDC 1: 1./common.h : :/* -Daniel'/*' within block comment [-Wcomment]^::^ warning 65 ^: warning :/*./common.h ./common.h: '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]: ./common.h/* to the library have also been properly removed. The current version:^: : 141 43warning./common.h: 151^:::1:'/*' within block comment [-Wcomment]79 11:: :: ./common.h /* Direct SCF improved1 warning::warning30 warning/* wavefunctions are different, it will guess again.: '/*' within block comment [-Wcomment]: : :^ warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 1/*: ^: '/*' within block comment [-Wcomment] /*^ ./common.h /* warning^:: ./common.h^./common.h 129'/*' within block comment [-Wcomment]: : ./common.h::10744::142111:::: 1 warningwarning: /* Revision 1.3 2000/06/02 13:32:14 kennywarning : ^: : warning./common.h'/*' 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.'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: /* passes all test cases on my systems. 80/*/*:^ ^ 1^^: ./common.hwarning./common.h ::3166: ./common.h./common.h::'/*' within block comment [-Wcomment]1:::1108 130 /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad:/* Revision 1.4 1999/08/11 19:24:53 evaleev:: warningwarning 1/* 1: :: ^: ^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] warning ^warning ./common.h: ./common.h: : '/*' within block comment [-Wcomment]:./common.h/*:/* -TDC81143 :'/*' within block comment [-Wcomment] 45 :^^1 : ./common.h:1 warning:1:: :./common.h32: '/*' within block comment [-Wcomment] : warning67: warning'/*' within block comment [-Wcomment]1 :: :1 '/*' within block comment [-Wcomment]warning:: /* Revision 1.8 1999/11/02 23:55:55 localpsi '/*' within block comment [-Wcomment]warning^/* Revision 1.6 1999/10/22 19:47:17 evaleev /* ./common.h^: :/*109'/*' within block comment [-Wcomment]:^ ./common.h 1^ ::82./common.h./common.h:: /* Minor fixes related to libchkpt conversion.warning:1131::: 331'/*' within block comment [-Wcomment]:warning1^: :: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.warning warning./common.h: : '/*' within block comment [-Wcomment]/* Revision 1.6 2000/08/23 17:15:16 sbrown^ :^ '/*' within block comment [-Wcomment] 46 ./common.h::./common.h168:: 144:warning:1: :1'/*' within block comment [-Wcomment] :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC/* Shawn Brown - (11/2/99) Modified to the code in a few major ways./* ^/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global^/* Revision 1.14 2002/12/22 17:01:14 evaleev^ ./common.h^^./common.h: ./common.h110: /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).:./common.h47:145 ./common.h:::831::^1341:1 :::: warningwarning ./common.hwarning1:warning: : /* Added portions to separate out the correlation and exchange energy at the'/*' within block comment [-Wcomment]: :132: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:warning1^:/* /*: '/*' within block comment [-Wcomment]^^warning ./common.h : :'/*' within block comment [-Wcomment]./common.h69 :./common.h::48111/*:1:: 1^: 1 /* Revision 1.3 1999/08/11 18:39:03 evaleev:./common.h warningwarning: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^133 warning:: 1'/*' within block comment [-Wcomment]:./common.h :warning: 146'/*' within block comment [-Wcomment]:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 84:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop./* Revision 1.12 2002/04/03 02:06:01 janssen ^ ^ ./common.h./common.h::35:491/* Revision 1.5 1999/08/17 19:04:13 evaleev:: 1^ :/* end the calculation as well as do the consistency check on the integrated warning warning./common.h: :/* 1. Added the capability to do UHF. All of the features available with the^: 134 '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]:^ /* Added some checks on the lowest eigenvalue of the overlap matrix. 1 ./common.h ./common.h:/*:/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,^: 70warning^ 112:: ./common.h^::./common.h1'/*' within block comment [-Wcomment] 361::1::./common.h :147 warning:: warning'/*' within block comment [-Wcomment]:warning/* Finish changes to use new include paths for libraries.85 : 1: : :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^1 :warning : '/*' within block comment [-Wcomment] warning: ./common.h'/*' within block comment [-Wcomment]/*: 50^:/* density.1 :/* Changed the default symmetric orthogonalization to the canonical./common.h^: 148 ^/* other refrences have been added for UHF. :^warning1./common.h./common.h :: :'/*' within block comment [-Wcomment]:71./common.h 135::/* Revision 1.13 2002/11/24 22:52:17 crawdad113 ::warning1: /*1^1:'/*' within block comment [-Wcomment] :: warning^ ./common.h: /* but avoids problems when accuracy is switched and we have to wipe out densitywarningwarning:'/*' within block comment [-Wcomment]./common.h : : ^37 :'/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]:511:/* : 1:^:86/* Revision 1.2 1999/07/24 18:13:49 crawdad/* ^ warning : : warning./common.h'/*' within block comment [-Wcomment]./common.h1^: : ::'/*' within block comment [-Wcomment]72./common.h : 149:114warning:: 11:'/*' within block comment [-Wcomment]1:: : warning/* orthogonalization. Now, if near-linear dependencies in the basis are found, warningwarning: : : '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h:136/* Merging the gbye-file30 branch into the main trunk.: 1^: /* Revision 1.11 2002/03/25 02:51:57 janssen ./common.hwarning^:: '/*' within block comment [-Wcomment]38 :1:./common.h :warning: 52'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment]/* Revision 1.5 2000/07/10 18:03:30 sbrown ^/* -TDC /* matrices. Also added error message and exit if direct rohf singlet is ^./common.h ^: ./common.h73::39./common.h:11/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: ::87/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.^ warning warning:/* libciomr.h -> libciomr/libciomr.h : ^: ./common.h1'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^ :: /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be 115/*./common.h ./common.h ::^53 :warning^: 1'/*' within block comment [-Wcomment]:150./common.h./common.h::: 1:1:137warning:40: :: 1warning1'/*' within block comment [-Wcomment]warning:: :'/*' within block comment [-Wcomment] : warning'/*' within block comment [-Wcomment]warning : /* attempted since it doesn't work.: /*'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* -Daniel ^^ /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h ^./common.h:: 88151./common.h:::./common.h1154::: :74 warning1:warning: :: 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : warningwarning: /*: '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad/* map) This entailed adding a pointer array right after the header in the SCF/* --Joe Kenny ^ ^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no./common.h^ : ./common.h^89: 116./common.h::./common.h1:1::41:: 138warning1warning/* calculations. Only done for the RHF case.: ::'/*' within block comment [-Wcomment] 1warning: : /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ^:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* ./common.h warning./common.h:: :^75'/*' within block comment [-Wcomment] 55: :1./common.h1::: 90warningwarning:: : 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: /* Removal of mxcoef stuff for chkpt runs.warning : /*'/*' within block comment [-Wcomment]^ ^ ./common.h./common.h::4276::11::/* section of file30 that pointed to all of the data for the SCF caclulation. warningwarning: ^'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ./common.h:117:1:/* Revision 1.2 2000/03/28 15:45:31 evaleev/* longer a square matrix. Had to rework some routines in libfile30, and add some. warning/* -TDC/* Modified cscf to use libpsio to store supermatrix files. : ^^ ./common.h'/*' within block comment [-Wcomment] ^^: 139./common.h::1./common.h./common.h91::139:: warning s/* Revision 1.4 2000/06/22 22:14:58 evaleev43561 generated. ^warning:::1 :: '/*' within block comment [-Wcomment]1warning :./common.hwarning: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]warning 77 : /* Functions were added to libfile30 to account for this and they are'/*' within block comment [-Wcomment] :^/* 1/*: ./common.h :^^warning118 : :'/*' within block comment [-Wcomment]1./common.h./common.h: ::4457 /* Increased the MAX_BASIS and MAXIOFF to 4096::warning1 1::: ^ warning'/*' within block comment [-Wcomment]: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] ^ ./common.h :92./common.h::1140:: 1warning/* incorporated in this code.:: ^warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ./common.h:119:1/*: ^warning : '/*' within block comment [-Wcomment]/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ./common.h/* Revision 1.9 2001/01/04 14:13:34 sbrown: ^96/* ^^: ./common.h :145:./common.h./common.h: ::1120warning58:: :: 1warning:'/*' within block comment [-Wcomment] 1 warning: :: /* 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] warning ^: '/*' within block comment [-Wcomment] ./common.h:141:1: /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).warning: '/*' within block comment [-Wcomment]^ /* ^./common.h :78:./common.h1/* Revision 1.10 1999/11/11 21:15:13 localpsi:: 142^warning /* Minor fixes related to libchkpt conversion.:: ./common.h '/*' within block comment [-Wcomment]1:^97 : /* 3. Updated and fixed all of the problems associated with my previous: warning./common.h/*: : ^1'/*' within block comment [-Wcomment] 46^:/* Fixed the problem with iconv: The new versions of linux had iconv already :./common.h warning1./common.h:^: :: 121'/*' within block comment [-Wcomment]79 warning:./common.h:: 11:'/*' within block comment [-Wcomment]:59:: 1 :/* Revision 1.4 1999/08/11 19:24:53 evaleev warning warning/* -TDC: warning: '/*' within block comment [-Wcomment] ^: '/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment] ./common.h:./common.h143::471::1 :warning: '/*' 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 :48^/* Revision 1.3 2000/06/02 13:32:14 kenny: 1^: ./common.hwarning:: 98./common.h'/*' within block comment [-Wcomment]::80 :11:: warning/* guessing code. The code no longer uses OPENTYPE to specify the type ofwarning: : /* assigned to something else so I changed all references of it to scf_conv.'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ ^ /*/* ./common.h./common.h:^122 ::60/* Revision 1.12 2002/04/03 02:06:01 janssen ^1:: 1./common.h/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^: ./common.h::./common.h warning 8199::^: warning1: 149:'/*' within block comment [-Wcomment]: :: 1./common.h'/*' within block comment [-Wcomment] warningwarning :: :: '/*' within block comment [-Wcomment] /* 144'/*' within block comment [-Wcomment] warning: ^: 1 :'/*' within block comment [-Wcomment] warning/*./common.h: :'/*' within block comment [-Wcomment]^61 : 1: /*./common.hwarning :: ^82 '/*' within block comment [-Wcomment]/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: ./common.h^1: :145./common.h ::warning1123: :: '/*' within block comment [-Wcomment]1warning : /* Finish changes to use new include paths for libraries.'/*' 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 :50^: 1: warning: ./common.h/* Revision 1.8 2000/12/05 19:40:02 sbrown'/*' within block comment [-Wcomment]: 100^ :1:./common.h/* : warning^62: :'/*' within block comment [-Wcomment]1 :/* Revision 1.3 1999/08/11 18:39:03 evaleev./common.h ^: warning51:./common.h: 1:'/*' within block comment [-Wcomment]:146 warning:1: :/* 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/* that contains my psi files.'/*' within block comment [-Wcomment] ^warning ^: ^'/*' within block comment [-Wcomment] ./common.h :124:./common.h./common.h1:::83/* Added Unrestricted Kohn-Sham DFT.:1011 : ^: 1warningwarning: : :./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :warning/* Revision 1.11 2002/03/25 02:51:57 janssen: '/*' within block comment [-Wcomment] 63 :^ 1: /*warning./common.h: :^'/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix.52 :./common.h1^/*:: 102^ ./common.h::./common.h1warning147:::1: :64'/*' within block comment [-Wcomment] :warningwarning: 1'/*' within block comment [-Wcomment]: :/* ROHF calculation) This code was moved to occ_fun.c. The code can also '/*' within block comment [-Wcomment] /*^warning /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: ^ ./common.h'/*' within block comment [-Wcomment] ^: 125./common.h ::1481::/* libciomr.h -> libciomr/libciomr.h warning1: ./common.h^:'/*' within block comment [-Wcomment] : warning84./common.h: ::531:'/*' within block comment [-Wcomment]/* Revision 1.9 1999/11/04 19:24:28 localpsi:1 :^warning : warning/* Revision 1.7 2000/10/13 19:51:19 evaleev'/*' within block comment [-Wcomment]: ./common.h : '/*' within block comment [-Wcomment]103^ : 1:/* ./common.h warning:: 65^:'/*' within block comment [-Wcomment] 1 :./common.h :warning/* Revision 1.2 1999/07/24 18:13:49 crawdad54 :: ^1'/*' within block comment [-Wcomment]/* guess at any multplicity in a highspin case, provided enough electrons. : ^warning ./common.h: :./common.h'/*' within block comment [-Wcomment]:149 126::1:1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:127:/* '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 1.10 2001/06/29 20:39:27 evaleev ^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:55:1:./common.h :warning104: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict./* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^./common.h :^128: ./common.h1:: 150warning:./common.h1: :'/*' within block comment [-Wcomment]: 66warning: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density/*/* Modified cscf to use libpsio to store supermatrix files. /* -Daniel^ /* Direct SCF improved ^^ ./common.h^./common.h ./common.h:::86./common.h67:151::/* in G94 and also fixed restarting so that if you have different wavefuntions,11:129: : :1^:warning warning1 : warning./common.h'/*' within block comment [-Wcomment]: :: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]105warning :: 1'/*' within block comment [-Wcomment]:/* warning/*^: '/*' within block comment [-Wcomment]^ ./common.h:130:1: 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 1.6 1999/10/22 19:47:17 evaleev ^/* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:131:./common.h1::87 :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:106:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1:/* attempted since it doesn't work. warning^: '/*' within block comment [-Wcomment] ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ /* wavefunctions are different, it will guess again. ^ ./common.h:132:./common.h1/* --Joe Kenny::107 :warning^1: :'/*' within block comment [-Wcomment] ./common.hwarning:: /*89'/*' within block comment [-Wcomment]: 1^: /*warning./common.h : :^'/*' within block comment [-Wcomment]133 :/* end the calculation as well as do the consistency check on the integrated1 ./common.h:^/*: warning108^: ./common.h: :'/*' within block comment [-Wcomment]1./common.h70 :::90 1warning:: :1 '/*' within block comment [-Wcomment]warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1:/* Revision 1.5 1999/08/17 19:04:13 evaleev warning: ^'/*' within block comment [-Wcomment] ./common.h/*:/* Revision 1.8 1999/11/02 23:55:55 localpsi 134 ^:^1/* Revision 1.2 2000/03/28 15:45:31 evaleev : ^./common.hwarning./common.h :: :'/*' within block comment [-Wcomment]72./common.h109 :::1191::: 1warningwarning: :: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical/* Revision 1.5 2000/07/10 18:03:30 sbrown ^^ /* Increased the MAX_BASIS and MAXIOFF to 4096./common.h :./common.h^135:: 173:: 1./common.h:/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. warning: 92warning^: : : '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment] :./common.h :warning110: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* ^ /* ./common.h^: 96:1./common.h:: 111warning:: '/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h/* orthogonalization. Now, if near-linear dependencies in the basis are found,: ^74 :1:./common.h :warning136: :1'/*' within block comment [-Wcomment]/* Revision 1.10 1999/11/11 21:15:13 localpsi : ^warning : '/*' within block comment [-Wcomment]./common.h :97:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1:/* calculations. Only done for the RHF case. warning : ^ '/*' within block comment [-Wcomment] ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: '/*' within block comment [-Wcomment]^ ./common.h:137/* other refrences have been added for UHF.:1 :^/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) warning^: ./common.h :'/*' within block comment [-Wcomment]113 ./common.h::198:: 1warning: :'/*' within block comment [-Wcomment] warning/* Revision 1.4 2000/06/22 22:14:58 evaleev: '/*' within block comment [-Wcomment]^ /* ^/* ./common.h :^./common.h77 ::114./common.h1::: 199warning::: 1'/*' within block comment [-Wcomment]: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:138:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^^ ./common.h./common.h::100115::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^./common.h :102:./common.h1::78 :warning1: :'/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF warning^: '/*' within block comment [-Wcomment] ./common.h:116/*: 1^: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQTwarning./common.h : :^'/*' within block comment [-Wcomment]79 :1:./common.h :warning140: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment]/* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment]/* section of file30 that pointed to all of the data for the SCF caclulation. ^ /* ^./common.h :117./common.h::181:: 1warning:: /* 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] ./common.h:/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix141/*: 1 :^^ warning: '/*' within block comment [-Wcomment]./common.h./common.h ::10482::1/*1:: ^ warning : warning: ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: 142 :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 1999/08/11 19:24:53 evaleev ^/* incorporated in this code. ^ ./common.h:143./common.h::1119:: 1warning:: '/*' within block comment [-Wcomment]warning /* in G94 and also fixed restarting so that if you have different wavefuntions,/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: ^'/*' within block comment [-Wcomment] ^ ./common.h./common.h:/*:105 83:^:1 1: :./common.hwarning :: 120warning'/*' within block comment [-Wcomment]:: 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:144:1: warning: '/*' within block comment [-Wcomment] /* ^/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of /* everything works. Also if you specify no DOCC and SOCC and restart, if the ./common.h ^:/* 3. Updated and fixed all of the problems associated with my previous^ 145 :^./common.h 1./common.h::./common.h:84 :106:1warning::121: 1:'/*' within block comment [-Wcomment]warning :1: : '/*' within block comment [-Wcomment] warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, /*^/* guessing code. The code no longer uses OPENTYPE to specify the type of ^^ ./common.h :./common.h85::./common.h1108::: 1221warning::: 1 '/*' within block comment [-Wcomment]:warning : warning'/*' within block comment [-Wcomment]/* Added some checks on the lowest eigenvalue of the overlap matrix.: '/*' within block comment [-Wcomment]^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: 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:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any warning^/* Revision 1.2 1999/07/24 18:13:49 crawdad : ^'/*' within block comment [-Wcomment] ./common.h :123./common.h::1149::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. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] ^ /* ^ ./common.h./common.h::11156::/* matrices. Also added error message and exit if direct rohf singlet is11 ::^ warningwarning: : ./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet 87/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. : /*1^ ^: ^ warning./common.h: ./common.h'/*' within block comment [-Wcomment]./common.h:: :15057124::1:1::1 :warningwarning : : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ /* -Daniel ^./common.h :/* 1. Added the capability to do UHF. All of the features available with the88./common.h:: 1511:^1:: warning./common.hwarning: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]112/* Revision 1.9 2001/01/04 14:13:34 sbrown: 1 ^: /*warning : ^./common.h'/*' within block comment [-Wcomment] :58:/* --Joe Kenny/* ROHF calculation) This code was moved to occ_fun.c. The code can also1 : ^ ^warning : ./common.h'/*' within block comment [-Wcomment]: 89./common.h::1125:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* other refrences have been added for UHF../common.h :^90 :1:./common.h :warning113: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: /* Fixed the problem with iconv: The new versions of linux had iconv already'/*' within block comment [-Wcomment] ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^/* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h./common.h::91126::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ /* assigned to something else so I changed all references of it to scf_conv. ./common.h:^ 115:1/* Increased the MAX_BASIS and MAXIOFF to 4096./common.h:: 60^:warning1 : : '/*' within block comment [-Wcomment]./common.h warning:/* Revision 1.7 1999/11/02 18:10:12 evaleev: 92 '/*' within block comment [-Wcomment]:^ 1 : warning./common.h/*:: 128'/*' within block comment [-Wcomment]^: 1:./common.h :/*warning61 :: 1^'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]./common.h :96:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:/* map) This entailed adding a pointer array right after the header in the SCF129 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]116 :1: /*/* Revision 1.8 2000/12/05 19:40:02 sbrownwarning : ^^'/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ./common.h :./common.h^:130 62::1./common.h:1:: 97warning:warning: 1: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63/* section of file30 that pointed to all of the data for the SCF caclulation.:/* Revision 1.6 1999/10/22 19:47:17 evaleev 1 ^:^ warning./common.h: :./common.h'/*' within block comment [-Wcomment]117: 131::11:/*: warning ^: warning/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) '/*' within block comment [-Wcomment]: ./common.h'/*' within block comment [-Wcomment]^ : 64:1./common.h:: 98warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev /* Functions were added to libfile30 to account for this and they are^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).^ ./common.h^: ./common.h65::118./common.h1:::1132 :: warningwarning1: : :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:/* OH and in case your wondering who localpsi is, it is the superuser on my pc133 :^ 1: ./common.hwarning:: 100'/*' within block comment [-Wcomment]: /* incorporated in this code.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. /* Revision 1.5 1999/08/17 19:04:13 evaleev^ ^ ./common.h:./common.h101::1341::/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. 1warning : :^'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]./common.h /*: 66^: 1: ./common.hwarning:: 102'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment]^ /* 3. Updated and fixed all of the problems associated with my previous ./common.h^: 67:1:./common.h :warning121: :'/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1:/* Revision 1.9 1999/11/04 19:24:28 localpsi warning^: '/*' within block comment [-Wcomment]/* Revision 1.6 2000/08/23 17:15:16 sbrown ./common.h :^103 :1:./common.h :warning68: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: /* Added portions to separate out the correlation and exchange energy at the'/*' within block comment [-Wcomment] ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^./common.h :69:./common.h1:: 104warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ /* density. ^./common.h :/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet105./common.h: :^171:: 1 :warning ./common.h: :warning124: :'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:72:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no1: ^warning : '/*' within block comment [-Wcomment] ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^^ ./common.h:./common.h:106125::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: 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] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ /* guess at any multplicity in a highspin case, provided enough electrons./* calculations. Only done for the RHF case. ./common.h ^:^ 108 :./common.h1./common.h:::126/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT 75:warning1 ::: ^1'/*' within block comment [-Wcomment] warning: : ./common.hwarning'/*' within block comment [-Wcomment]:: 140'/*' within block comment [-Wcomment] :/*1 /*^: ^ warning./common.h: :./common.h'/*' within block comment [-Wcomment]127:: 761::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ^ ./common.h./common.h::77128::11/* and a whole bunch of other codes has to be fixed to work with such basis sets.:: warning^warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: 141:^ 1: warning./common.h: :110'/*' within block comment [-Wcomment]: 1: warning/*: /* Direct SCF improved'/*' within block comment [-Wcomment] ^ ^/* ./common.h^./common.h ::./common.h129142::111::11:1: :warningwarning : : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143/* Modifications for KS DFT. 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 /* Revision 1.6 1999/10/22 19:47:17 evaleev: 78^/* 1. Added the capability to do UHF. All of the features available with the: 1:^ ./common.h warning:: 131'/*' within block comment [-Wcomment]:./common.h :1112:/*: 1warning:^: '/*' within block comment [-Wcomment]./common.h :warning79: :'/*' 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./* Revision 1.3 2000/06/02 13:32:14 kenny /* other refrences have been added for UHF.^^ ^ ./common.h:./common.h./common.h80:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).:: 1441131::1^:1: : warning./common.hwarningwarning: : :'/*' within block comment [-Wcomment]132: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]1 : warning/*: /*/* '/*' within block comment [-Wcomment] ^^ ^ ./common.h/*: ./common.h114./common.h^::81:145 :1./common.h1::::1331 warning::warning: 1 '/*' within block comment [-Wcomment]warning: : :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] warning/*: '/*' within block comment [-Wcomment]^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:/* Revision 1.5 1999/08/17 19:04:13 evaleev1 :^ warning: '/*' within block comment [-Wcomment]./common.h :134:1: 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 dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147/* Changed the default symmetric orthogonalization to the canonical: 1^: warning: ./common.h'/*' within block comment [-Wcomment]:135 :1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:148:/* map) This entailed adding a pointer array right after the header in the SCF1: ^warning : '/*' within block comment [-Wcomment]./common.h/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of :^116 :1:./common.h :warning84: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1/* 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] /* section of file30 that pointed to all of the data for the SCF caclulation. /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,^ ^ ./common.h:./common.h117::851::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1 :^ warning: '/*' within block comment [-Wcomment]./common.h :137:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h/* Functions were added to libfile30 to account for this and they are: 151^: /* but avoids problems when accuracy is switched and we have to wipe out density1 :./common.h ^warning: : 118'/*' within block comment [-Wcomment]./common.h:: 861::1 /*: warning^ : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1:/* 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] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ /* attempted since it doesn't work. ^./common.h :139./common.h::188:: /* 3. Updated and fixed all of the problems associated with my previous1warning : :^'/*' within block comment [-Wcomment] warning./common.h: :'/*' within block comment [-Wcomment] 121:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h/* guessing code. The code no longer uses OPENTYPE to specify the type of: 140^: 1: ./common.hwarning:: 122'/*' within block comment [-Wcomment]: 1/* Revision 1.2 2000/03/28 15:45:31 evaleev: ^warning : '/*' within block comment [-Wcomment] ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h/* and a whole bunch of other codes has to be fixed to work with such basis sets.: 92^: 1: warning./common.h: :'/*' within block comment [-Wcomment]141 :1/* occupation. The keword REFERENCE and MULTP can now be used to indicate any:/* ^warning ^: ./common.h'/*' within block comment [-Wcomment]: 123./common.h::1/*96: : ^1warning :: '/*' within block comment [-Wcomment]./common.h warning:: 142'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi /* Revision 1.4 1999/08/11 19:24:53 evaleev^ ^ ./common.h:97./common.h::1143:: 1warning:: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet '/*' within block comment [-Wcomment] warning ^: '/*' within block comment [-Wcomment] ./common.h:124:1: 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]/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ /*./common.h :/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.125^ : ^1 ./common.h:: 99warning:: ./common.h1'/*' within block comment [-Wcomment]:: 144 :warning1: :'/*' 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/* guess at any multplicity in a highspin case, provided enough electrons. ^^ ./common.h/* OH and in case your wondering who localpsi is, it is the superuser on my pc./common.h: :126146^:: 11::./common.h warning:: warning'/*' within block comment [-Wcomment]100 :: 1'/*' within block comment [-Wcomment]:/* ^warning : '/*' within block comment [-Wcomment] ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h/* Added some checks on the lowest eigenvalue of the overlap matrix.:./common.h 102:128:1: warning: '/*' within block comment [-Wcomment] :^1 : warning: '/*' within block comment [-Wcomment]./common.h :147:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ /* ^ ./common.h:129./common.h::1148:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^/* Revision 1.9 1999/11/04 19:24:28 localpsi ^./common.h :130:1:./common.h :warning103: :'/*' 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] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)../common.h :^150 :1: warning./common.h: :'/*' within block comment [-Wcomment]132 :1: warning: '/*' within block comment [-Wcomment] /*/* -Daniel ^^ ./common.h./common.h::133:1511::1 :/* in G94 and also fixed restarting so that if you have different wavefuntions,warning : warning^: ./common.h:105:1: '/*' within block comment [-Wcomment] /* ^ '/*' 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] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 195 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib formgo.cc | sed 's/^formgo.o/formgo.o formgo.d/g' > formgo.d '/*' within block comment [-Wcomment] 12/* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] warnings generated. /* end the calculation as well as do the consistency check on the integrated ^ ./common.h/* Revision 1.3 2000/06/02 13:32:14 kenny: ^70 :1: ./common.hwarning:: 80:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1:/* density. warning^: '/*' within block comment [-Wcomment] ./common.h/*: 71^: 1: ./common.hwarning:: 82'/*' within block comment [-Wcomment]: 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/* 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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of74 :1^: warning: ./common.h'/*' within block comment [-Wcomment]: 84:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Modifications for KS DFT. Reading in 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/* attempted since it doesn't work.: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 88:1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:79:1: 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 1.3 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 2000/03/28 15:45:31 evaleev/* ^^ ./common.h./common.h::8291::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: 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./* but avoids problems when accuracy is switched and we have to wipe out density ^ ^ ./common.h:./common.h101::186:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' 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: /* 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] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:/* Revision 1.2 2000/03/28 15:45:31 evaleev1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:91:1: warning: '/*' within block comment [-Wcomment] 195 warnings generated. /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^/* ^ ./common.h:./common.h106::961::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi/* wavefunctions are different, it will guess again. ^^ ./common.h./common.h::10797::1:1 :warning : warning: '/*' within block comment [-Wcomment]'/*' 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] /* 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] /* 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] /* 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/* 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]./common.h :102:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: /* Revision 1.9 1999/11/04 19:24:28 localpsi'/*' within block comment [-Wcomment] ^ /*./common.h :^103 :1:./common.h :warning114: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ./common.h^: 115:1./common.h:: 104warning:: 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:116/* in G94 and also fixed restarting so that if you have different wavefuntions,: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 105:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning/* 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] /* wavefunctions are different, it will guess again./* Functions were added to libfile30 to account for this and they are ^^ ./common.h./common.h::107118::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:In file included from 1:init_scf.cc :warning: 95'/*' within block comment [-Wcomment]: ./common.h:10:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 120:1139: /* Revision 1.8 1999/11/02 23:55:55 localpsiwarning warning: s^'/*' within block comment [-Wcomment] generated. ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* 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 :^121 :1: ./common.hwarning:: 110'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: /* Major mods based on merge with stable psi-3-2-1 release. Note that this'/*' within block comment [-Wcomment] ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the /* version has not been fully tested and some scf-optn test cases do not run ^^ ./common.h./common.h::13:1121::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:123:1: warning/* other refrences have been added for UHF.: '/*' within block comment [-Wcomment]^ ./common.h/* correctly beccause of changes in mid-March 2004 to optking.: 113:^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 14:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:114:1: warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment]/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^^ ./common.h./common.h::11517::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: /* map) This entailed adding a pointer array right after the header in the SCF'/*' within block comment [-Wcomment] ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment]/* 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev/* section of file30 that pointed to all of the data for the SCF caclulation. ^^ ./common.h:./common.h128::1171::/* when linear dependencies are present.1 ^:warning : '/*' within block comment [-Wcomment]warning./common.h : :'/*' within block comment [-Wcomment]20 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: /* Direct SCF improvedwarning : ^'/*' within block comment [-Wcomment] ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h151:130 warning:s1 generated. : warning: '/*' within block comment [-Wcomment]/* Functions were added to libfile30 to account for this and they are ^ /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad./common.h :^118 :1: ./common.hwarning:: 22'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ /* incorporated in this code../common.h :^131 :1:./common.h :warning119: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: 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] /* 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] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:/* The backtransformation of the DIIS error vectors to the AO basis was not1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:24:1/* Revision 1.5 1999/08/17 19:04:13 evaleev: ^warning : '/*' within block comment [-Wcomment] ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ /* guessing code. The code no longer uses OPENTYPE to specify the type of ^./common.h :26:./common.h1::122 :warning1: :'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical warning : ^'/*' within block comment [-Wcomment] /* ./common.h^: 135:./common.h1::27 :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: warning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: '/*' within block comment [-Wcomment]^ ./common.h:123:1: 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] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: 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/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: '/*' within block comment [-Wcomment]^ ./common.h:137:1: 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nowarning : ^'/*' within block comment [-Wcomment]/* passes all test cases on my systems. ^./common.h :138./common.h::131:: 1warning:: '/*' 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] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1:/* longer a square matrix. Had to rework some routines in libfile30, and add some. /* Revision 1.14 2002/12/22 17:01:14 evaleev^warning : ^'/*' within block comment [-Wcomment]./common.h :139./common.h::134:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: 129:^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT1 : ^warning ./common.h: ./common.h'/*' within block comment [-Wcomment]::140 :351::1/*: warning^warning : : '/*' within block comment [-Wcomment]./common.h :'/*' within block comment [-Wcomment]130: 1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:/* Revision 1.13 2002/11/24 22:52:17 crawdad131 :^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. : 37^ :1: ./common.hwarning:: 141'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)../common.h :^38 :1:./common.h/* Revision 1.4 1999/08/11 19:24:53 evaleev: 132^warning : :'/*' within block comment [-Wcomment]1 ./common.h:: 143warning:: /* -TDC1'/*' within block comment [-Wcomment]: warning^: /*'/*' within block comment [-Wcomment] ./common.h^: 39:./common.h1::133 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] 151 warnings generated. /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:41:1: warning: /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.'/*' within block comment [-Wcomment] ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: 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 :135./common.h::143:: 1warning:: /* Revision 1.3 1999/08/11 18:39:03 evaleev'/*' within block comment [-Wcomment] warning ^: '/*' within block comment [-Wcomment] ./common.h:/*146 :^ 1:./common.h :warning44: :1'/*' within block comment [-Wcomment]: 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 :^45 :1:./common.h :warning136: /* Added some checks on the lowest eigenvalue of the overlap matrix.'/*' within block comment [-Wcomment]: 1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: 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:/* Revision 1.2 1999/07/24 18:13:49 crawdad48 :^1 :/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be warning./common.h^:: 149 :'/*' within block comment [-Wcomment] 1./common.h:: 137warning:: 1'/*' 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. /* 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:./common.h150./common.h:::150138:::1 1:warning:: warning'/*' within block comment [-Wcomment]: warning '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* -Daniel51 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]151 :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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: 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 progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: /* Modified cscf to use libpsio to store supermatrix files.'/*' within block comment [-Wcomment] ^ /* ./common.h^: 56:./common.h1::142 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: 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 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ /* Fixed the problem with iconv: The new versions of linux had iconv already ./common.h^: 144:1./common.h:: 59warning: :'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: 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] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: /* Revision 1.8 2000/12/05 19:40:02 sbrownwarning : ^'/*' within block comment [-Wcomment] ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:/* Added Unrestricted Kohn-Sham DFT.149 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 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 ^ /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ./common.h^: 65:1: ./common.hwarning:: 150'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: 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] 157 warnings generated. /* 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: 188 warnings generated. 182 warnings generated. 158 warningsg++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib formgc.cc | sed 's/^formgc.o/formgc.o formgc.d/g' > formgc.d 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 formg2.cc | sed 's/^formg2.o/formg2.o formg2.d/g' > formg2.d g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib findit.cc | sed 's/^findit.o/findit.o findit.d/g' > findit.d 228 warnings generated. g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib errchk.cc | sed 's/^errchk.o/errchk.o errchk.d/g' > errchk.d 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] 185 warningsg++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib ecalc.cc | sed 's/^ecalc.o/ecalc.o ecalc.d/g' > ecalc.d generated. /* 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 be139 ^ ./common.h:137: warning1:s generated. warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/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 /* 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] form_vec.cc/* Revision 1.2 1999/07/24 18:13:49 crawdad ^: 12:./common.h1::149 :1warning: :'/*' within block comment [-Wcomment] 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: 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] /* -Daniel ^ ./common.h:151:1: 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] 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] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* 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] /* 193^ formgo.cc:21:1: warning warning: s'/*' within block comment [-Wcomment] generated. /* 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. ^/* 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] g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* 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 ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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 ^ g++ -M -c -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 cscf.cc | sed 's/^cscf.o/cscf.o cscf.d/g' > cscf.d 218 warnings generated. 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] /* ^ In file included from form_vec.cc:61: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] In file included from formgo.cc:51: ./common.h:10:1: 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] errchk.cc/* Revision 1.16 2004/05/03 04:32:40 crawdad :^ 9:1: warning: ./common.h'/*' within block comment [-Wcomment]: 11:1: /* 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 1.1.1.1 2000/02/04 22:52:30 evaleev ^ errchk.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ errchk.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^errchk.cc :12:1:./common.h warning:: 12'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ errchk.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ errchk.cc:14:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: /* guessing code. The code no longer uses OPENTYPE to specify the type ofwarning : ^'/*' within block comment [-Wcomment] ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ errchk.cc:15:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ /* correctly beccause of changes in mid-March 2004 to optking.errchk.cc :16^: 1: warning: ./common.h'/*' within block comment [-Wcomment] :14:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:/* -TDC123 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]15 :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./common.h::1:16 :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/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^^ errchk.cc:18:./common.h1::/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev124 : 1warning:^ warning: : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]: 17:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ errchk.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment]/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in /* and a whole bunch of other codes has to be fixed to work with such basis sets.^ ^ errchk.cc./common.h::20:181::1 :warning : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ errchk.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ errchk.cc:22:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Added a version of CSCF that can work with CINTS.: 127^: 1/* AO basis, to avoid difficulties of transforming between MO and AO bases:errchk.cc :warning^23: :'/*' within block comment [-Wcomment]1 :./common.h :warning: 19'/*' within block comment [-Wcomment]: 1: warning: /* -Ed '/*' 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:20:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Direct SCF improved./common.h :^21 :1:./common.h :warning129: :'/*' within block comment [-Wcomment]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 ^ ./common.h:131:1: 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] /* ^ ./common.h:133:1: warning: '/*' 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:24./common.h::1134:: 1warning:: '/*' 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:/* Changed the default symmetric orthogonalization to the canonical warning^: '/*' within block comment [-Wcomment] ./common.h:135/*: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: 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] /* 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] /* 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: 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] /* 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] /* 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 1.13 2002/11/24 22:52:17 crawdad ^ ./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. ^ ./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] /* 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 1.12.2.2 2002/11/23 21:54:45 crawdad^ ^ ./common.h:./common.h145::411::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^/* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:42./common.h::1146:: 1warning:: '/*' 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] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad./common.h :^148 :1:./common.h :warning45: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h/* Minor fixes related to libchkpt conversion.: 149^: 1: ./common.hwarning:: 46'/*' within block comment [-Wcomment]: 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:/* -Daniel49 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]151 :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] formgc.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in 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 1.1.1.1 2000/02/04 22:52:30 evaleev: '/*' within block comment [-Wcomment]^ /* ^ formgc.cc:./common.h10::791::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formgc.cc:11:1: warning/* Revision 1.3 2000/06/02 13:32:14 kenny: '/*' within block comment [-Wcomment]^ ./common.h/*: 80^: 1: formgc.ccwarning:: 12'/*' within block comment [-Wcomment]: 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 1.3 1999/10/22 19:47:18 evaleev ^ formgc.cc:13:1: 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] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ formgc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgc.cc:17:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgc.cc:18:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgc.cc:19:1: 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formgc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 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/* longer a square matrix. Had to rework some routines in libfile30, and add some.: 1^: warning: formgc.cc'/*' within block comment [-Wcomment]: 21:1: /*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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formgc.cc:22:1: 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] /* /* and a whole bunch of other codes has to be fixed to work with such basis sets.^ ^ ./common.h:formgc.cc99::231::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ formgc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgc.cc:25/* 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: '/*' within block comment [-Wcomment]/* Added a version of CSCF that can work with CINTS. ^ /* formgc.cc^: 26:./common.h1::102 :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -Ed ^ /* 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 ^ dmat_2.cc./common.h::123:1:9 :1warning:: '/*' within block comment [-Wcomment]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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: 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] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: 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] /* 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ dmat_2.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT 128^: 1dmat_2.cc::16 :1warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: 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]./common.h :130:/* 1^ : dmat_2.cc:warning18: :1'/*' within block comment [-Wcomment]: 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] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: 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 ^ /* 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] 15 warnings generated. /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from findit.cc:34: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ ecalc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9.4.1 2004/04/10 19:41:32 crawdad ^ ecalc.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ ecalc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ ecalc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ ecalc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ ecalc.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ecalc.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2003/04/14 17:25:47 sherrill ^ ecalc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Change "total energy" to "SCF total energy" to make more explicit for ^ ecalc.cc:21:1: warning: '/*' within block comment [-Wcomment] /* new users. Yeah, this will probably break some test case perl scripts ^ ecalc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* temporarily :) ^ ecalc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2001/01/04 14:13:35 sbrown ^ ecalc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ecalc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ecalc.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/12/05 19:40:03 sbrown ^ ecalc.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ecalc.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/09/02 20:48:51 evaleev ^ ecalc.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Print out one- and two-electron energies every iteration if iprint&2 . ^ ecalc.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/08/23 17:15:16 sbrown ^ ecalc.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ecalc.cc:36:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ecalc.cc:37:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ecalc.cc:38:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/26 19:04:09 sbrown ^ ecalc.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ ecalc.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:15:00 evaleev ^ ecalc.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ecalc.cc:44:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:16 kenny ^ ecalc.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ecalc.cc:49:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ecalc.cc:50:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ecalc.cc:51:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ecalc.cc:52:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ecalc.cc:53:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ecalc.cc:54:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ecalc.cc:55:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:56:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ ecalc.cc:57:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ ecalc.cc:58:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:56 localpsi ^ ecalc.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ecalc.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:62:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ecalc.cc:63:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ecalc.cc:64:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:65:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ecalc.cc:66:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ecalc.cc:67:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ecalc.cc:68:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ecalc.cc:69:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ecalc.cc:70:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:71:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ecalc.cc:72:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ecalc.cc:73:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ecalc.cc:74:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ecalc.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ecalc.cc:76:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ecalc.cc:77:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:78:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ ecalc.cc:79:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ecalc.cc:80:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ecalc.cc:81:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ecalc.cc:82:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ecalc.cc:83:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ecalc.cc:84:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ecalc.cc:85:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ecalc.cc:86:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ ecalc.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ ecalc.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 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:19:1dmat.cc: warning: :'/*' within block comment [-Wcomment] 9:1: 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] /* Revision 1.7 2000/12/05 19:40:03 sbrown ^ dmat.cc:10:1: 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] /* Added Unrestricted Kohn-Sham DFT. ^ dmat.cc:11:1/* The backtransformation of the DIIS error vectors to the AO basis was not: ^ warning: ./common.h:'/*' within block comment [-Wcomment]24 :1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:12:1: /* mathematically right. warning^: '/*' within block comment [-Wcomment]./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 1.6 2000/07/10 18:03:30 sbrown ^ dmat.cc:13:/* Revision 1.15 2003/08/17 22:57:37 crawdad1 :^ warning./common.h: :28'/*' within block comment [-Wcomment]: 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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ dmat.cc:14:1: /* to the library have also been properly removed. The current versionwarning : ^ '/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* 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] /* calculations. Only done for the RHF case. /*^ ^ ./common.h:dmat.cc33::115: :warning: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:16:1: 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 1.5 2000/07/06 20:04:01 sbrown ^ dmat.cc:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.17 :^ 1:./common.h :warning35: :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] /* Added capabilities to send the eigenvector to cints for DFT ^ /* Merging the gbye-file30 branch into the main trunk.dmat.cc ^: 18./common.h::138::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:/* calculations.1 : ^warning : '/*' within block comment [-Wcomment] dmat.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:20:1/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: ^ warning: ./common.h'/*' within block comment [-Wcomment]: 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:/* Revision 1.4 2000/06/26 19:04:09 sbrown warning^: '/*' within block comment [-Wcomment] /* ^dmat.cc :./common.h21::44:11:: 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] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: /* Added DFT capapbilities to interface with cints using direct scfwarning: '/*' within block comment [-Wcomment] ^ 155dmat.cc/* -TDC: warning s22^ generated. :./common.h1::47 :warning1:: warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h/*: 48:^1: warning: '/*' within block comment [-Wcomment] dmat.cc:23:1: 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 1.3 2000/06/22 22:14:59 evaleev ^ /* Finish changes to use new include paths for libraries. ^ dmat.cc./common.h::2450::11: :warning : warning'/*' within block comment [-Wcomment]: '/*' 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] /* ^ /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)../common.h :57:^1: warning: '/*' within block comment [-Wcomment] dmat.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.9 2001/01/04 14:13:34 sbrowndmat.cc ^: 26./common.h::158::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning/* Revision 1.2 2000/06/02 13:32:15 kenny: '/*' within block comment [-Wcomment] ^ dmat.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:28:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. /*^ ^./common.h :60:1dmat.cc:: 29warning:: '/*' within block comment [-Wcomment]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] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmat.cc:30:1: 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/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: '/*' within block comment [-Wcomment] ^ dmat.cc:31:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmat.cc:32:1: 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmat.cc:33:1: 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] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmat.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] /* 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:/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). 37^: 1:./common.h :warning78: :1'/*' within block comment [-Wcomment]: 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] /* ^ /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev./common.h :81^: 1: warning: '/*' within block comment [-Wcomment] dmat.cc:/*38 :^ 1:./common.h :warning82: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ dmat.cc:39:1:/* 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] ^ dmat.cc:40:1: 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 1.6 1999/11/17 19:40:45 evaleev ^ dmat.cc: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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: 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: /* 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] ^ dmat.cc:43:1: 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 1.5 1999/11/02 23:23:42 evaleev ^ dmat.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Commented out a line in dmat../* Increased the MAX_BASIS and MAXIOFF to 4096 ^^ ./common.h:92:dmat.cc1:: warning45: :'/*' within block comment [-Wcomment]1 : /*warning ^: '/*' within block comment [-Wcomment] ./common.h:96:1: warning/*: '/*' within block comment [-Wcomment] ^ dmat.cc:46:1: 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 1999/11/02 18:10:13 evaleev ^ dmat.cc:47:1: warning/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): ^'/*' within block comment [-Wcomment] ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:49:1:/* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ warning./common.h: :'/*' within block comment [-Wcomment]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 1.3 1999/10/22 19:47:18 evaleev ^ dmat.cc:50:1: warning: /* Revision 1.9 1999/11/04 19:24:28 localpsi'/*' within block comment [-Wcomment] ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ dmat.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:52:1: warning: /* in G94 and also fixed restarting so that if you have different wavefuntions,'/*' within block comment [-Wcomment] ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ dmat.cc:53:1: 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. ^ /* Changed the default symmetric orthogonalization to the canonical ./common.h^: 107:1:dmat.cc :warning54: :'/*' within block comment [-Wcomment]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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat.cc:55:1: 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/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ^./common.h :112:1: warningdmat.cc: :'/*' within block comment [-Wcomment] 56:1: 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/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: warning^: '/*' within block comment [-Wcomment] dmat.cc:57:1: 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/* longer a square matrix. Had to rework some routines in libfile30, and add some.:117 :1^: warning: '/*' within block comment [-Wcomment] dmat.cc:58:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ dmat.cc:59:1: 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ dmat.cc:60:1: 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] dmat.cc:61:1: 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 1.1.1.1 1999/04/12 16:59:25 evaleev ^ dmat.cc:62:1: 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/* Added a version of CSCF that can work with CINTS.:126 :1^: warning: '/*' within block comment [-Wcomment] dmat.cc:/*63 ^: 1./common.h:: 127:warning1:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* -Ed ^ dmat.cc:64:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:/*128 :^1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 184 warnings generated. cleanup.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.31 2005/11/10 16:37:50 evaleev ^ cleanup.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Added CHECK_MO_ORTHONORMALITY input keyword. Useful for debugging. ^ cleanup.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.30 2004/08/12 19:13:32 crawdad ^ cleanup.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Corrected computation of for UHF references. The equations were ^ cleanup.cc:14:1: warning: '/*' within block comment [-Wcomment] /* coded correctly, but variable types screwed up results for doublets, ^ cleanup.cc:15:1: warning: '/*' within block comment [-Wcomment] /* quartets, etc. -TDC ^ cleanup.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.29 2004/05/03 04:32:40 crawdad ^ cleanup.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ cleanup.cc:19:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ cleanup.cc:20:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ cleanup.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.28.4.1 2004/04/01 22:04:49 evaleev ^ cleanup.cc:24:1: warning: '/*' within block comment [-Wcomment] /* A critical bug: lagrangian was not written out to chkpt file correctly ^ cleanup.cc:25:1: warning: '/*' within block comment [-Wcomment] /* thanks to missing symblk offsets in computing MO indices. ROHF HF gradients ^ cleanup.cc:26:1: warning: '/*' within block comment [-Wcomment] /* now work correctly. ^ cleanup.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.28 2003/08/17 22:57:37 crawdad ^ cleanup.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ cleanup.cc:30:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ cleanup.cc:31:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ cleanup.cc:32:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.27 2003/08/09 17:39:56 crawdad ^ cleanup.cc:35:1: warning: '/*' within block comment [-Wcomment] /* I added the ability to determine frozen core orbitals for UHF references to ^ cleanup.cc:36:1: warning: '/*' within block comment [-Wcomment] /* cleanup.c. I also commented out ip_cwk_clear and ip_cwk_add calls in ^ cleanup.cc:37:1: warning: '/*' within block comment [-Wcomment] /* cleanup.c, guess.c, scf_input.c and scf_iter_2.c. These calls were (1) poor ^ cleanup.cc:38:1: warning: '/*' within block comment [-Wcomment] /* design and (2) interfering with default ip_tree behavior needed to simplify ^ cleanup.cc:39:1: warning: '/*' within block comment [-Wcomment] /* the format of input.dat. ^ cleanup.cc:40:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.26 2003/05/19 22:26:26 crawdad ^ cleanup.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Added phase corrections for UHF orbitals. ^ cleanup.cc:44:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.25 2003/05/06 20:47:22 evaleev ^ cleanup.cc:47:1: warning: '/*' within block comment [-Wcomment] /* CSCF can now find frzvpi from the eigenvalues. ^ cleanup.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.24 2003/05/02 15:39:23 evaleev ^ cleanup.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Added ability to figure out the number of frozen doubly occupied orbitals in each irrep. ^ cleanup.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.23 2003/04/14 17:25:47 sherrill ^ cleanup.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Change "total energy" to "SCF total energy" to make more explicit for ^ cleanup.cc:54:1: warning: '/*' within block comment [-Wcomment] /* new users. Yeah, this will probably break some test case perl scripts ^ cleanup.cc:55:1: warning: '/*' within block comment [-Wcomment] /* temporarily :) ^ cleanup.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.22 2002/12/22 17:01:14 evaleev ^ cleanup.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ cleanup.cc:59:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.21 2002/12/06 20:39:08 evaleev ^ cleanup.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Write total SCF energy as reference energy as well. ^ cleanup.cc:62:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:63:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.20 2002/12/06 15:50:32 crawdad ^ cleanup.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ cleanup.cc:65:1: warning: '/*' within block comment [-Wcomment] 176 warning/* necessary. This is new for the PSI3 execution driver.s ^ generated. 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] In file included from dmat_2.cc:25: ./common.h:10:1: 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 1.16 2004/05/03 04:32:40 crawdad ^ /* Revision 1.17 2002/05/30 12:57:08 crawdad ^ cleanup.cc./common.h:92::111:: 1warning: :'/*' within block comment [-Wcomment] 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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:/* Revision 1.16 2002/05/07 22:40:56 sherrill1 ^: cleanup.ccwarning:: 96:'/*' within block comment [-Wcomment]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]/* 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 1.15 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] /* 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/* believe that everything cscf wrote to file30 is also written to PSIF_CHKPT.: ^'/*' within block comment [-Wcomment] cleanup.cc:102:1: /*warning: '/*' within block comment [-Wcomment]^ ./common.h:16:1: 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/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:17:1: 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in/* ^ ^cleanup.cc :109:1: ./common.hwarning: :'/*' within block comment [-Wcomment]18 :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/* AO basis, to avoid difficulties of transforming between MO and AO bases: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:19:1: warning: /* from chkpt yet.'/*' within block comment [-Wcomment] ^ 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] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.12 2002/03/25 03:16:51 sherrill ^ cleanup.cc:/*115 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :21:1: 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 1.15.4.1 2004/04/06 21:29:05 crawdad ^ /* Revision 1.11 2002/03/25 03:05:45 crawdad ./common.h^: 22:cleanup.cc1::118 :1warning:: warning'/*' within block comment [-Wcomment]: '/*' 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ /* Revision 1.10 2002/03/25 02:17:36 janssen./common.h ^: 23cleanup.cc::1122::1 : warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* The backtransformation of the DIIS error vectors to the AO basis was not /* Revision 1.9 2002/03/25 01:07:59 crawdad ^^ cleanup.cc:125:./common.h1:: warning24: :'/*' within block comment [-Wcomment] 1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ /* Some changes to cleanup et al. to write SCF-generated data to both old ./common.h^ :cleanup.cc25:126::11: :warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* file30 and new chkpt. ^ cleanup.cc:127:1/* -TDC and EFV: warning^: '/*' within block comment [-Wcomment] ./common.h:26/* -TDC :^ 1:cleanup.cc :warning128: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /*/* ^^ cleanup.cc:129:./common.h1:: 27warning:: '/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/03/25 00:02:00 sherrill ^ cleanup.cc:130:1: warning: '/*' within block comment [-Wcomment] /* Add libpsio ^ /* Revision 1.15 2003/08/17 22:57:37 crawdadcleanup.cc :^131 :1: warning: ./common.h'/*' within block comment [-Wcomment] :28/*: 1^ :cleanup.cc :132warning:1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.7 2002/01/04 18:03:24 crawdad ^ cleanup.cc:133:1: warning: '/*' within block comment [-Wcomment] /* Minor change to set phase_check flag to true when starting from a core ^ cleanup.cc:134:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* guess. This is to allow correlated calculations that might have stopped ^ cleanup.cc:135:1: warning: '/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^ cleanup.cc:136:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:137:1: warning: '/*' within block comment [-Wcomment] /*/* to the library have also been properly removed. The current version ^ ^ cleanup.cc:138:1:./common.h warning:: 30'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2001/06/29 20:39:27 evaleev ^ cleanup.cc:139:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ cleanup.cc:140:1: warning: '/*' within block comment [-Wcomment]/* -TDC ^/* ^ cleanup.cc:./common.h141::132: :warning: 1'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: 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: /* Revision 1.14 2002/12/22 17:01:14 evaleev'/*' within block comment [-Wcomment] ^ /* ^ ./common.hcleanup.cc::34144::11:: warning : warning'/*' within block comment [-Wcomment] : '/*' 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] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /*/* and useless for many of the molecules of interest today. I added ^^ cleanup.cc:147./common.h:1::36 warning:: '/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] cscf.cc:6:1: warning: formg2.cc:9:1: /* 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:151:1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:19 evaleev ^ /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleevcleanup.cc :152^: 1formg2.cc:: 10:warning: 1'/*' within block comment [-Wcomment]: warning: /* Cleaned up a lot of stuff in order to get CSCF working with the new '/*' within block comment [-Wcomment] ^ cleanup.cc/* Started PSI 3 repository :153^ :1formg2.cc::11 warning:: 1:'/*' within block comment [-Wcomment] warning: /* "Mo-projection-capable" INPUT. '/*' within block comment [-Wcomment] ^ /* cleanup.cc:^154 :formg2.cc1::12 :1warning: :'/*' within block comment [-Wcomment] warning: /* '/*' within block comment [-Wcomment]^ cleanup.cc:155/* Revision 1.2 1999/08/17 19:04:15 evaleev: 1^: formg2.ccwarning:13: '/*' within block comment [-Wcomment]:1 : /* Revision 1.2 2000/08/23 17:15:15 sbrown warning^: '/*' within block comment [-Wcomment] cleanup.cc:156:1: /* Changed the default symmetric orthogonalization to the canonicalwarning : ^'/*' within block comment [-Wcomment] formg2.cc:14:/* Added portions to separate out the correlation and exchange energy at the 1^: warningcleanup.cc: :157'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ /* end the calculation as well as do the consistency check on the integrated formg2.cc:^ 15:cleanup.cc1::158: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* density. ^/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^cleanup.cc: 159formg2.cc::116:: 1:warning: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment]/* ^ cleanup.cc:160:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no1 ^: warningformg2.cc: :'/*' within block comment [-Wcomment]17: 1: /* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev warning^: '/*' within block comment [-Wcomment] cleanup.cc:161:1: warning: /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment] ^/* Started PSI 3 repository formg2.cc:^ 18:cleanup.cc1:162:: warning1:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT cleanup.cc:^ 163:formg2.cc1::19: 1warning: :'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment]/* Revision 1.7 1999/11/11 21:04:36 evaleev ^ cleanup.cc:164:/* and a whole bunch of other codes has to be fixed to work with such basis sets.1 :^ warningformg2.cc: :20'/*' within block comment [-Wcomment] :1/* A very minor fix.: ^ warning: cleanup.cc:'/*' within block comment [-Wcomment]165 :/*1 ^: warning: '/*' within block comment [-Wcomment]formg2.cc :21/* :1^: cleanup.ccwarning:: 185:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^/* Revision 1.5 1999/10/22 19:47:17 evaleev ^formg2.cc: 22cleanup.cc::1186::1 warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS./* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^^ cleanup.ccformg2.cc::18723::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* -Ed ^^ cleanup.cc:188:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/11 17:03:17 evaleev ^ cleanup.cc:'/*' within block comment [-Wcomment]189:1 : warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ cleanup.cc:190:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:191:1: warning: '/*' within block comment [-Wcomment] /*************************************************************************/ /* Revision 1.3 1999/08/19 14:44:16 evaleev ^ ^ cleanup.cc:192:1: warning: '/*' within block comment [-Wcomment] /* Tiny fix in cleanup(). ^ cleanup.cc:193:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:194:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ cleanup.cc:195:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ cleanup.cc:196:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ cleanup.cc:197:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ cleanup.cc:198:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ cleanup.cc:199:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add ^ cleanup.cc:200:1: warning: '/*' within block comment [-Wcomment] /* some. The progrem prints out a warning if near-linear dependencies are ^ cleanup.cc:201:1: warning: '/*' within block comment [-Wcomment] /* found. TRANSQT and a whole bunch of other codes has to be fixed to ^ cleanup.cc:202:1: warning: '/*' within block comment [-Wcomment] /* work with such basis sets. ^ cleanup.cc:203:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:204:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ cleanup.cc:205:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ cleanup.cc:206:1: warning: '/*' within block comment [-Wcomment] /* -Ed */ ^ /* 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] diis.cc:12:1: 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]/* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev ^ /* ^ ./common.hdiis.cc::9613::1:1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: 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] /* 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ diis.cc:15:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ diis.cc:16:1: warning: /* OH and in case your wondering who localpsi is, it is the superuser on my pc'/*' within block comment [-Wcomment] ^ /*./common.h :^100 :1:diis.cc :warning17: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.1.1.1.12.1 2004/04/06 21:29:05 crawdad ./common.h^ :102:1diis.cc:: 18warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ diis.cc:20:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ diis.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV /* in G94 and also fixed restarting so that if you have different wavefuntions,^ ^ diis.cc:22./common.h::1105:: 1warning:: '/*' within block comment [-Wcomment]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:/* everything works. Also if you specify no DOCC and SOCC and restart, if the1 :^ warning: '/*' within block comment [-Wcomment]./common.h :106:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ diis.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:26/* wavefunctions are different, it will guess again.: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: 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 1.8 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. ^ diis.cc:28:1: warning: '/*' within block comment [-Wcomment] /*/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^^ diis.cc:./common.h29::1110:: 1warning:: '/*' within block comment [-Wcomment]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 ^ diis.cc:30:1: 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. ^ diis.cc:31:1: warning: '/*' within block comment [-Wcomment] /* /* other refrences have been added for UHF.^ ^ diis.cc:32./common.h::1113::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' 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 ^ diis.cc:33:1: 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 ^ diis.cc:34:1: 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. ^ diis.cc:35:1: 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] /* Functions were added to libfile30 to account for this and they are ^ diis.cc:36:1: 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. ^ diis.cc:37:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code./* ^^ ./common.hdiis.cc::11938::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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 ^ diis.cc:39:1: 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 ^ diis.cc:40:1: /* guessing code. The code no longer uses OPENTYPE to specify the type ofwarning : ^'/*' within block comment [-Wcomment] ./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: warningIn file included from : '/*' within block comment [-Wcomment]ecalc.cc :94: ./common.h:10:1: warning/* Direct SCF improved : ^ '/*' within block comment [-Wcomment] ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad./common.h :130^: 1: warning./common.h:: 11'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* version has not been fully tested and some scf-optn test cases do not run 133^: 1: warning./common.h: :'/*' within block comment [-Wcomment]13 :1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ diis.cc:41:1: warning: /* Revision 1.5 1999/08/17 19:04:13 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet./common.h :^16 /* Changed the default symmetric orthogonalization to the canonical: 1^:diis.cc :warning42./common.h: ::'/*' within block comment [-Wcomment]1351: :1 :warning warning: : '/*' within block comment [-Wcomment]'/*' 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:diis.cc136::431::1 :warning : warning'/*' 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] /* guess at any multplicity in a highspin case, provided enough electrons. /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be^ ^ diis.cc:44./common.h::1137::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ diis.cc:45:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ diis.cc:46/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 1:^/* when linear dependencies are present. warning./common.h: ^'/*' within block comment [-Wcomment] : 138./common.h::120:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ diis.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad /* longer a square matrix. Had to rework some routines in libfile30, and add some.^ ^ ./common.h:22./common.h::1139:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ diis.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT./common.h :^23 :1: ./common.hwarning:: 140'/*' within block comment [-Wcomment]: 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:/* and a whole bunch of other codes has to be fixed to work with such basis sets.24 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: /* mathematically right. '/*' within block comment [-Wcomment] ^^ diis.cc./common.h::5025::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC and EFV /* Revision 1.4 1999/08/11 19:24:53 evaleev^ ^ ./common.h:26./common.h::1143:: 1warning: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] 157 warnings generated. In file included from dmat.cc:72: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024../common.h: 11^ :1./common.h:: 144warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /*/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ^./common.h :145:./common.h1::12: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ /* version has not been fully tested and some scf-optn test cases do not run ./common.h:^ 146:./common.h:113:: warning1: '/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix./* correctly beccause of changes in mid-March 2004 to optking. ^^ ./common.h./common.h::14147:1::1: warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC /*^ ^ ./common.h:./common.h15::1481::1 :warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:16:1: /* Revision 1.2 1999/07/24 18:13:49 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:149:1/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev : ^ warning: ./common.h'/*' within block comment [-Wcomment]: 17:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict./* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^^ ./common.h:150./common.h::118::1 :warning : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* -Daniel ^ ./common.h:/* AO basis, to avoid difficulties of transforming between MO and AO bases 151:^1 :./common.h: warning19: :'/*' within block comment [-Wcomment]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:25:1In file included from :cleanup.cc: warning210: : '/*' within block comment [-Wcomment]./common.h :10:/* -TDC and EFV 1^: warning./common.h: :'/*' within block comment [-Wcomment]26 :1: /* Revision 1.16 2004/05/03 04:32:40 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:/* 11^:1 :./common.h :warning27:: '/*' 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: /* Revision 1.15 2003/08/17 22:57:37 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:28/* version has not been fully tested and some scf-optn test cases do not run: 1^: ./common.hwarning:: 13:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference/* correctly beccause of changes in mid-March 2004 to optking. ^ ^ ./common.h:./common.h14:29::1:1 : warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning/* to the library have also been properly removed. The current version: '/*' within block comment [-Wcomment] ^ /* ./common.h^: 30:./common.h:116:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* passes all test cases on my systems./* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ^ ./common.h:./common.h:1731:1::1: warning: 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/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^^ ./common.hdiis.cc::2451::11:: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT:25 ^: 1:diis.cc :warning52: :'/*' within block comment [-Wcomment]1 : /* -TDC and EFVwarning : ^'/*' within block comment [-Wcomment] ./common.h:26:1: /* and a whole bunch of other codes has to be fixed to work with such basis sets.warning : ^'/*' within block comment [-Wcomment] diis.cc/*: 53^: 1./common.h:: 27warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ diis.cc:/* Revision 1.15 2003/08/17 22:57:37 crawdad54 :^1 :./common.h :warning28: :'/*' within block comment [-Wcomment]1 : warning/* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev: '/*' within block comment [-Wcomment]^ diis.ccIn file included from :formg2.cc55:/* Removing libfile30 from the repository. I believe that all code reference: 281^: ./common.h: :./common.hwarning10:: :29'/*' within block comment [-Wcomment]:1 1:: warning/* Added a version of CSCF that can work with CINTS.warning: : '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] diis.cc:56/* Revision 1.16 2004/05/03 04:32:40 crawdad: /* to the library have also been properly removed. The current version1^ : ^ ./common.hwarning:./common.h: 11:'/*' within block comment [-Wcomment]:30 1::1/* -Ed : warning ^: warning '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* passes all test cases on my systems./* Major mods based on merge with stable psi-3-2-1 release. Note that this ^^ ./common.h:./common.h31::121::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* -TDC ^ /* version has not been fully tested and some scf-optn test cases do not run./common.h :^32 :./common.h1:13:: 1warning:: '/*' within block comment [-Wcomment]warning : /*'/*' within block comment [-Wcomment] ^ ./common.h:33:1/* correctly beccause of changes in mid-March 2004 to optking.: ^warning : ./common.h'/*' within block comment [-Wcomment]: 14:1/* Revision 1.14 2002/12/22 17:01:14 evaleev: ^warning : ./common.h'/*' within block comment [-Wcomment]: 34:/* -TDC1 :^ warning./common.h: :'/*' within block comment [-Wcomment]15 :1: warning/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.: '/*' within block comment [-Wcomment]^ ./common.h/*: 35^: 1./common.h:: 16warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:36/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev: 1^: ./common.hwarning:: 17'/*' within block comment [-Wcomment]: 1: /* Revision 1.13 2002/11/24 22:52:17 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h:37:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in1 : ^warning : ./common.h'/*' within block comment [-Wcomment]: 18:1/* Merging the gbye-file30 branch into the main trunk.: ^warning : ./common.h'/*' within block comment [-Wcomment]: 38:1:/* AO basis, to avoid difficulties of transforming between MO and AO bases warning^: '/*' within block comment [-Wcomment] ./common.h:/* -TDC19 :^1 :./common.h :warning39: :'/*' within block comment [-Wcomment]1 : warning/* when linear dependencies are present.: '/*' within block comment [-Wcomment]^ ./common.h/*: 20^: 1./common.h:: 40warning:: 1'/*' within block comment [-Wcomment]: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad21 :^1 :./common.h :warning41: :'/*' within block comment [-Wcomment]1 : warning/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:/* Removal of mxcoef stuff for chkpt runs.22 :^1In file included from :cscf.cc ./common.h:warning:171: 42: '/*' within block comment [-Wcomment]: 1: /* 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./common.h:1::10: warning1:: '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ /* Revision 1.16 2004/05/03 04:32:40 crawdad ./common.h:^ 31:1./common.h:: 11warning:1: :'/*' within block comment [-Wcomment] warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h:32:/* Major mods based on merge with stable psi-3-2-1 release. Note that this 1^: warning./common.h:: 12'/*' within block comment [-Wcomment]: 1:/* ^warning: '/*' within block comment [-Wcomment]./common.h: 33:1: /* version has not been fully tested and some scf-optn test cases do not run warning^: '/*' within block comment [-Wcomment]./common.h: 13:/* Revision 1.14 2002/12/22 17:01:14 evaleev1: ^ warning./common.h: '/*' within block comment [-Wcomment]:34 :1: warning/* correctly beccause of changes in mid-March 2004 to optking.: '/*' within block comment [-Wcomment]^ ./common.h:14:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.1 :^ warning: ./common.h'/*' within block comment [-Wcomment] :35/* -TDC:1 ^: warning./common.h:: 15'/*' within block comment [-Wcomment]: 1/*: warning: ^'/*' within block comment [-Wcomment] ./common.h:/*36 ^:1 :./common.h :warning16: :1'/*' within block comment [-Wcomment] : warning/* Revision 1.13 2002/11/24 22:52:17 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:/* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev37: ^ 1:./common.h: warning17: :'/*' within block comment [-Wcomment]1: warning: /* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment] ^ ./common.h:38:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in1 ^: ./common.h:warning18: :'/*' within block comment [-Wcomment]1 : /* -TDC ^warning: '/*' within block comment [-Wcomment]./common.h :39:1:/* AO basis, to avoid difficulties of transforming between MO and AO bases warning^: '/*' within block comment [-Wcomment]./common.h :/* 19^: 1:./common.h :40warning: :1'/*' within block comment [-Wcomment]: warning: /* when linear dependencies are present.'/*' within block comment [-Wcomment] ^ ./common.h/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: ^20 :1:./common.h :warning41: :1:'/*' within block comment [-Wcomment] warning: /* ^'/*' within block comment [-Wcomment] ./common.h/* Removal of mxcoef stuff for chkpt runs.: ^21: 1:./common.h :warning42: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment]/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad /* -TDC ^ ^./common.h :./common.h22::143: :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect./* ^^ ./common.h./common.h::44:23:11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^./common.h: /* The backtransformation of the DIIS error vectors to the AO basis was not23 ./common.h^::451 ::./common.h:1 24:warning: : 1warning'/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment]warning : /* The backtransformation of the DIIS error vectors to the AO basis was not '/*' within block comment [-Wcomment]^ /* Minor fixes related to libchkpt conversion. ./common.h:/* mathematically right.^24 :^ 1./common.h::./common.h: 46warning:25: 1:1'/*' within block comment [-Wcomment]: : warning/* mathematically right.warning: : '/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment] /* -TDC ./common.h^:/* -TDC and EFV 25 ^:./common.h:1 :47./common.h ::26warning1:: :1'/*' within block comment [-Wcomment] warning :: /* -TDC and EFV'/*' within block comment [-Wcomment]warning : ^ '/*' within block comment [-Wcomment]/* ./common.h:^/*26 :^./common.h1 ::48./common.h: :warning271: ::'/*' within block comment [-Wcomment]1 :warning /*: '/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment]^: warning'/*' within block comment [-Wcomment]./common.h :: 27'/*' within block comment [-Wcomment]: /* -TDC1: warning^: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h:./common.h43::1:32 :warning: 1'/*' within block comment [-Wcomment]: /* Revision 1.12 2002/04/03 02:06:01 janssenwarning /*^: /* Revision 1.15 2003/08/17 22:57:37 crawdad'/*' within block comment [-Wcomment]^ ./common.h ^:/*/* Revision 1.15 2003/08/17 22:57:37 crawdad ./common.h49 ./common.h::^1::^44 28 ::warning./common.h11: :./common.h ::33'/*' within block comment [-Wcomment]warning:: : '/*' within block comment [-Wcomment]28warning1 :: :1'/*' within block comment [-Wcomment] : warning : warning'/*' 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 ./common.h^: 45:1./common.h:/* Finish changes to use new include paths for libraries.: 29warning^:: 1'/*' within block comment [-Wcomment]: /* Revision 1.14 2002/12/22 17:01:14 evaleevwarning ./common.h: :^'/*' within block comment [-Wcomment] 50 :1./common.h:: 34warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^/* Minor fixes related to libchkpt conversion. ^ ./common.h./common.h/* Removing libfile30 from the repository. I believe that all code reference::51 46::^11 :: /* to the library have also been properly removed. The current version warning./common.h: warning^: :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]29 ./common.h::130::/* -TDC 1 :warning ^: warning : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] :47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* passes all test cases on my systems./* Revision 1.11 2002/03/25 02:51:57 janssen ./common.h^^: 35./common.h::./common.h1:3152:::1/* Revision 1.12 2002/04/03 02:06:01 janssen1 :warning : :'/*' within block comment [-Wcomment] ^ warningwarning : /*: '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]^ : 49:./common.h1/* to the library have also been properly removed. The current version/* -TDC::36 : ^ 1^ warning: : ./common.hwarning:: 32'/*' within block comment [-Wcomment]./common.h:'/*' within block comment [-Wcomment]/* libciomr.h -> libciomr/libciomr.h :1 : 30 ^warning:: 1'/*' within block comment [-Wcomment]: ./common.h /*: warning53^: : /* Finish changes to use new include paths for libraries.'/*' within block comment [-Wcomment]1 ./common.h :^: 33/* Revision 1.13 2002/11/24 22:52:17 crawdadwarning./common.h: : :'/*' within block comment [-Wcomment]501^ ::1 :./common.hwarning:/* : 37 :warning^1'/*' within block comment [-Wcomment]:: ./common.h/* passes all test cases on my systems.'/*' within block comment [-Wcomment]warning: 54 :: ^/*1 '/*' within block comment [-Wcomment]:^ ./common.h warning:./common.h: /* Revision 1.14 2002/12/22 17:01:14 evaleev31:'/*' within block comment [-Wcomment] :511 :^: 1warning:./common.h: :'/*' within block comment [-Wcomment]warning34: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* -TDC ^/* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:32./common.h::1/* Revision 1.11 2002/03/25 02:51:57 janssen38/* Revision 1.10 2001/06/29 20:39:27 evaleev: : 1^:^ warning : ./common.hwarning./common.h'/*' within block comment [-Wcomment]:: :'/*' within block comment [-Wcomment] 55/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.52 : :/*11 ^: :./common.h^:/* -TDCwarning 35 : warning'/*' within block comment [-Wcomment]:^: ./common.h1: '/*' within block comment [-Wcomment]:33 warning./common.h::1: 39:'/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h: warning^1: :/* ^In file included from dft_inputs.cc:7: ./common.h:10:1: warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad/* Revision 1.14 2002/12/22 17:01:14 evaleev ^^ ./common.h./common.h::1134::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 ^/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^./common.h :./common.h:12:351::1 :warning warning: : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]: 53/*:/* version has not been fully tested and some scf-optn test cases do not run ^1 :^ ./common.h:warning./common.h36: '/*' within block comment [-Wcomment]::1 13::/* 1 ^:warning : warning'/*' within block comment [-Wcomment]./common.h: :'/*' within block comment [-Wcomment]54 :1/* Revision 1.13 2002/11/24 22:52:17 crawdad: /* correctly beccause of changes in mid-March 2004 to optking.^ warning^: ./common.h '/*' within block comment [-Wcomment]:37./common.h ::114/* Revision 1.10 2001/06/29 20:39:27 evaleev:: 1 ^: warning: ./common.h'/*' within block comment [-Wcomment]warning: : 55'/*' within block comment [-Wcomment]: 1:/* Merging the gbye-file30 branch into the main trunk./* -TDC warning^^ : '/*' within block comment [-Wcomment]./common.h./common.h :38:15:/* Modified cscf to use libpsio to store supermatrix files.:1 1:^: warning ./common.h: warning:: '/*' within block comment [-Wcomment]56'/*' within block comment [-Wcomment] : /* -TDC1 /*:^ ^ warning : ./common.h./common.h:'/*' within block comment [-Wcomment]: 39/*16: :1:^1 :warning: ./common.hwarning'/*' within block comment [-Wcomment]:: 57'/*' within block comment [-Wcomment]:/* 1 :^ /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev warning./common.h^: : 151'/*' within block comment [-Wcomment]40 warning./common.h:s:1/* Revision 1.9 2001/01/04 14:13:34 sbrown17 generated. : : ^1warning :: '/*' within block comment [-Wcomment] ./common.hwarning :: 58'/*' within block comment [-Wcomment]: 1/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: ^/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than inwarning : ./common.h:^'/*' within block comment [-Wcomment]41 :./common.h1:/* Fixed the problem with iconv: The new versions of linux had iconv already:18 :In file included from diis.cc^1warning: :: 61./common.h '/*' within block comment [-Wcomment]: :warning 59./common.h: ::'/*' within block comment [-Wcomment]1/* Removal of mxcoef stuff for chkpt runs.10 : : ^1/* AO basis, to avoid difficulties of transforming between MO and AO baseswarning : : ./common.h^'/*' within block comment [-Wcomment]warning: 42 : :./common.h'/*' within block comment [-Wcomment]1: /* assigned to something else so I changed all references of it to scf_conv.:19 :/* Revision 1.16 2004/05/03 04:32:40 crawdad ^1 warning:^: ./common.h '/*' within block comment [-Wcomment] warning./common.h: :/* -TDC'/*' within block comment [-Wcomment]11 ^ : 1:./common.h/* when linear dependencies are present.:60: :43^warning1: : :1./common.h'/*' within block comment [-Wcomment] :: warning 20: warning:/* Major mods based on merge with stable psi-3-2-1 release. Note that this'/*' within block comment [-Wcomment]: 1 :'/*' within block comment [-Wcomment] ^ /*/* warning ^: ^./common.h '/*' within block comment [-Wcomment] : 12./common.h./common.h:::/*14461 :::^ 11 warning./common.h: :: :warning '/*' within block comment [-Wcomment]21warning: :: '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment] :/* version has not been fully tested and some scf-optn test cases do not run warning^/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad/* Revision 1.8 2000/12/05 19:40:02 sbrown: '/*' within block comment [-Wcomment]./common.h^^ : 13./common.h./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad:::45 162:^::1 ./common.h1::warning: : 22warningwarning'/*' within block comment [-Wcomment]:: : 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: /* correctly beccause of changes in mid-March 2004 to optking. warning/* Added Unrestricted Kohn-Sham DFT.^: /* Minor fixes related to libchkpt conversion. '/*' within block comment [-Wcomment]^^./common.h :./common.h14./common.h::/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.:6346 ^1:: :11 ./common.h::warning: : 23warningwarning: '/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment] 1:'/*' within block comment [-Wcomment] /* -TDCwarning/*/* -TDC : ^^^ 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 :./common.h15::41:11:: warning./common.hwarning: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]36 :1:/*/* Removal of mxcoef stuff for chkpt runs. ^warning^ : '/*' within block comment [-Wcomment]./common.h :./common.h16::42/* Revision 1.13 2002/11/24 22:52:17 crawdad 1:^:1 :./common.hwarning :: warning37'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]1 /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev:/* -TDC ^warning^ : ./common.h'/*' within block comment [-Wcomment]./common.h:: 4317::1:/* Merging the gbye-file30 branch into the main trunk.1 :warning^ : warning '/*' within block comment [-Wcomment]: ./common.h: '/*' within block comment [-Wcomment]38 /*: ^1/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in :./common.h warning:^: 44 :1'/*' within block comment [-Wcomment]./common.h: : /* -TDC18warning :: 1^'/*' within block comment [-Wcomment]: ./common.hwarning:/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: 39 '/*' within block comment [-Wcomment]:1^ : ./common.h/* AO basis, to avoid difficulties of transforming between MO and AO baseswarning: : 45^'/*' within block comment [-Wcomment]: 1./common.h:/*: 19warning^:: 1'/*' within block comment [-Wcomment]./common.h: : 40warning/* Minor fixes related to libchkpt conversion.:: ^1'/*' within block comment [-Wcomment] : ./common.h /* when linear dependencies are present.:warning 46: ^:'/*' within block comment [-Wcomment] 1./common.h :: 20/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad warning:: ^1'/*' within block comment [-Wcomment] : ./common.h :/* -TDCwarning41: : 1^'/*' within block comment [-Wcomment]: /*./common.hwarning :^: 47 '/*' within block comment [-Wcomment]: ./common.h1::21 /* Removal of mxcoef stuff for chkpt runs. :warning^ 1: :./common.h'/*' within block comment [-Wcomment] : warning42/*: : '/*' within block comment [-Wcomment]1^ : ./common.h/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdadwarning: : '/*' within block comment [-Wcomment]48^ : 1/* -TDC ./common.h:^: 22warning:./common.h: 1:'/*' within block comment [-Wcomment]:43:1 : warning/* Revision 1.12 2002/04/03 02:06:01 janssenwarning: : '/*' within block comment [-Wcomment]^'/*' within block comment [-Wcomment] ./common.h/*/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.: 49^^: 1./common.h./common.h::: 2344warning::: 11:'/*' within block comment [-Wcomment]: warning: warning/* Finish changes to use new include paths for libraries.'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]^ ./common.h/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad/* The backtransformation of the DIIS error vectors to the AO basis was not: 50^ ^: 1./common.h:./common.h: :45warning24:: :1'/*' within block comment [-Wcomment]1: /*: warning: ^warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] ./common.h :51/* mathematically right./* Minor fixes related to libchkpt conversion.: 1^^: ./common.h :./common.hwarning25:46: ::1'/*' within block comment [-Wcomment]./common.h1/* Modified cscf to use libpsio to store supermatrix files.:: : 64 ^warning:warning/* Revision 1.11 2002/03/25 02:51:57 janssen: 1: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]^./common.h :warning./common.h/* -TDC/* -TDC and EFV: 56: :52'/*' within block comment [-Wcomment]^^1: :1./common.h :./common.h:warning :47:: warning26/* Revision 1.7 2000/10/13 19:51:19 evaleev1'/*' within block comment [-Wcomment]: : : '/*' within block comment [-Wcomment]1: ^ /* warning warning: ^/* libciomr.h -> libciomr/libciomr.h./common.h: '/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] ^./common.h65 :/*./common.h:57/* :1: ^ 53:1^: : ./common.h1warning ./common.h::: warning:48 '/*' within block comment [-Wcomment]: 27:warning '/*' within block comment [-Wcomment]:1: 1:'/*' within block comment [-Wcomment]: warning/* Revision 1.9 2001/01/04 14:13:34 sbrownwarning: /*: '/*' 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 :./common.h^58: /* Revision 1.15 2003/08/17 22:57:37 crawdad/* Revision 1.12 2002/04/03 02:06:01 janssen:54 ./common.h 1:^:66^:1 : :./common.h1warning :./common.h:: warning28:49 '/*' within block comment [-Wcomment]: :: warning'/*' within block comment [-Wcomment]11: ::'/*' within block comment [-Wcomment] warning/* Fixed the problem with iconv: The new versions of linux had iconv already/* Revision 1.10 2001/06/29 20:39:27 evaleevwarning: /*: '/*' within block comment [-Wcomment]^^ '/*' within block comment [-Wcomment] ^ ./common.h./common.h./common.h::./common.h5955::::674711/* Removing libfile30 from the repository. I believe that all code reference::::1 1 :warning/* Finish changes to use new include paths for libraries.^:warning : : warning'/*' within block comment [-Wcomment]^warning./common.h'/*' within block comment [-Wcomment]: : : '/*' within block comment [-Wcomment]29'/*' within block comment [-Wcomment]./common.h : :1:50 warning:/* Modified cscf to use libpsio to store supermatrix files./*: 1 /* assigned to something else so I changed all references of it to scf_conv. '/*' within block comment [-Wcomment]:^ ^ ^./common.h /* Revision 1.6 2000/08/23 17:15:16 sbrownwarning : : 56./common.h^'/*' within block comment [-Wcomment]:: 60./common.h./common.h1:/*/* to the library have also been properly removed. The current version::: 1 4868^ ^: :./common.h: warning11: : :./common.h:30 warning'/*' within block comment [-Wcomment] ::warning: warning511'/*' within block comment [-Wcomment]: : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/*:1/* : ^warning^warning ./common.h: : :'/*' within block comment [-Wcomment]./common.h/* Revision 1.12 2002/04/03 02:06:01 janssen'/*' within block comment [-Wcomment]: 57 61^::1 1:: ./common.h :warningwarning49: : /* Added portions to separate out the correlation and exchange energy at the/* passes all test cases on my systems.:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 1 ^^/* Revision 1.11 2002/03/25 02:51:57 janssen: ./common.h /* Revision 1.8 2000/12/05 19:40:02 sbrown^:./common.hwarning /* Revision 1.9 2001/01/04 14:13:34 sbrown69 ::: ./common.h^31'/*' within block comment [-Wcomment]1^ :: 52:./common.h: 1:1:warning./common.h62:: : :1/* Finish changes to use new include paths for libraries.warningwarning'/*' within block comment [-Wcomment]58: : : ^: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1warning : :./common.h'/*' within block comment [-Wcomment]/* -TDC : warning50^: : '/*' within block comment [-Wcomment]1./common.h/* libciomr.h -> libciomr/libciomr.h/* Added Unrestricted Kohn-Sham DFT. :/* end the calculation as well as do the consistency check on the integrated: 32warning ^^^:: 1'/*' within block comment [-Wcomment]./common.h::./common.h ./common.h /* Fixed the problem with iconv: The new versions of linux had iconv already63::warning:/* 5370: 1 ^::'/*' within block comment [-Wcomment]:^ 11 ./common.h::/*warning: ./common.h: 59warningwarning:'/*' within block comment [-Wcomment]^:: : 51 '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1 : /*./common.h:1/* :/* density. : ^^33 warning :: warning^./common.h./common.h'/*' within block comment [-Wcomment] :1:54: ./common.h64::'/*' within block comment [-Wcomment]:: 1 71warning1: :::'/*' within block comment [-Wcomment] 1 warning /* Revision 1.11 2002/03/25 02:51:57 janssen:warning/* assigned to something else so I changed all references of it to scf_conv.: ^: '/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment]/* Revision 1.14 2002/12/22 17:01:14 evaleev^ : ./common.h'/*' within block comment [-Wcomment] :./common.h ^52: :/* Revision 1.7 2000/10/13 19:51:19 evaleev60/*./common.h1 :/* Revision 1.10 2001/06/29 20:39:27 evaleev ::^1 34 ^ ::^warning 1./common.h : ::./common.h'/*' within block comment [-Wcomment] warning./common.h65: warning: ::72: '/*' within block comment [-Wcomment]:551'/*' within block comment [-Wcomment] 1::/* libciomr.h -> libciomr/libciomr.h :/* 1 warning :^: warning^'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] warning ./common.h./common.h: :/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.'/*' within block comment [-Wcomment]:53 61:^:1 1:: ./common.h warning:warning: /* Revision 1.5 2000/07/10 18:03:30 sbrown/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.35: '/*' within block comment [-Wcomment] ^ : ^1'/*' 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/* Modified cscf to use libpsio to store supermatrix files.: 25:^1 :./common.h :warning./common.h56: ::'/*' within block comment [-Wcomment]173 ::/* -TDC and EFV 1 warning:^: '/*' within block comment [-Wcomment]warning./common.h : '/*' within block comment [-Wcomment]:/* 26^: 1/* Enabling cscf to send over just the occupied SCF eigenvector for DFT :./common.h^ :57:warning./common.h:741: ::'/*' within block comment [-Wcomment] 1 warning:/*: '/*' within block comment [-Wcomment]warning^ : '/*' within block comment [-Wcomment]./common.h/* Revision 1.9 2001/01/04 14:13:34 sbrown : 27/* calculations. Only done for the RHF case.^: ^1./common.h: :58 ./common.h:75:warning:11: ::'/*' within block comment [-Wcomment] warningwarning/* Revision 1.15 2003/08/17 22:57:37 crawdad: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ ./common.h/* :^28/* Fixed the problem with iconv: The new versions of linux had iconv already : ^ 1./common.h::./common.h76: :1warning59:1::: '/*' within block comment [-Wcomment] warning warning: : /* Removing libfile30 from the repository. I believe that all code reference'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ /* Revision 1.4 2000/06/22 22:14:58 evaleev ^./common.h/* assigned to something else so I changed all references of it to scf_conv. : 29./common.h^::77 1:./common.h:1: :60warning :: warning1'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] warning: /* to the library have also been properly removed. The current version '/*' 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). 30 ^:./common.h 1::61./common.h ::warning178: ::'/*' within block comment [-Wcomment] 1 warning:/* passes all test cases on my systems.: '/*' within block comment [-Wcomment]warning^ : ./common.h'/*' within block comment [-Wcomment]: /* Revision 1.8 2000/12/05 19:40:02 sbrown31 /*: ^1^ : ./common.h :./common.hwarning62:79: :1:'/*' within block comment [-Wcomment]:1 :/* -TDC warning warning: ^: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.h :/* Added Unrestricted Kohn-Sham DFT.32 ^/* Revision 1.3 2000/06/02 13:32:14 kenny: 1^:./common.h:63: 1warning./common.h:: :80:1 '/*' within block comment [-Wcomment]:warning : /*warning: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^/* ./common.h^/*: 33./common.h^ ::64:11./common.h:::81 :1warningwarning: : : warning'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Revision 1.14 2002/12/22 17:01:14 evaleev/* Revision 1.7 2000/10/13 19:51:19 evaleev /*^^ ./common.h ^: ./common.h34:65./common.h:::1182:::1 warning:warning: : '/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. /* Revision 1.8 2000/12/05 19:40:02 sbrown^ /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ^/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ./common.h :./common.h^35:./common.h :62:1:./common.h66:1:: :831warning ::: warning1 '/*' within block comment [-Wcomment]: :warning '/*' within block comment [-Wcomment] : /*warning'/*' within block comment [-Wcomment] : /* Added Unrestricted Kohn-Sham DFT.^'/*' within block comment [-Wcomment] /* /* ^ :./common.h ^: ^./common.h 36warning ::: ./common.h63./common.h1:'/*' within block comment [-Wcomment]:::67 154 /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of:::warning/* 1 1 : ^:warning:^'/*' within block comment [-Wcomment] : warning./common.hwarning'/*' within block comment [-Wcomment]: :./common.h: '/*' within block comment [-Wcomment]84:'/*' within block comment [-Wcomment] /*/* Revision 1.13 2002/11/24 22:52:17 crawdad:36 1:^^:1 :./common.h/* Revision 1.10 2001/06/29 20:39:27 evaleev./common.hwarning /* Revision 1.6 2000/08/23 17:15:16 sbrown: :: 37warning^64'/*' within block comment [-Wcomment]^::: 1 1'/*' within block comment [-Wcomment]:./common.h:./common.h : :warning55warning68: :: :'/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]1/* Revision 1.13 2002/11/24 22:52:17 crawdad: warning: : /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^'/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleevwarning^ ./common.h^: '/*' within block comment [-Wcomment] : /* Merging the gbye-file30 branch into the main trunk. 37./common.h ./common.h::1^/* Modified cscf to use libpsio to store supermatrix files.:85: 65:: ^./common.h1:1warning :38:: ./common.h : :'/*' within block comment [-Wcomment]1warningwarning/* Added portions to separate out the correlation and exchange energy at the56 :: : :'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]^1 : warning ./common.h: warning:: /* Merging the gbye-file30 branch into the main trunk.'/*' within block comment [-Wcomment] 69'/*' within block comment [-Wcomment]^: /* -TDC 1 /*./common.h:^ : ^/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.38warning./common.h :: :^./common.h1/* but avoids problems when accuracy is switched and we have to wipe out density'/*' within block comment [-Wcomment]39 :: :57./common.h ^1::warning :166: :./common.h:'/*' within block comment [-Wcomment]warning :1: 86warning:'/*' within block comment [-Wcomment]:: /* -TDC/* end the calculation as well as do the consistency check on the integrated '/*' within block comment [-Wcomment]1 /*warning :^^ : ^'/*' within block comment [-Wcomment]warning./common.h ./common.h:./common.h :: /* Revision 1.9 2001/01/04 14:13:34 sbrown:3940'/*' within block comment [-Wcomment]/* 70:: ^:11^ 1:: ./common.h: ./common.h: warningwarning58warning: :: :: '/*' within block comment [-Wcomment]67'/*' within block comment [-Wcomment]/* matrices. Also added error message and exit if direct rohf singlet is1'/*' within block comment [-Wcomment] : 1:^/*: /* density. warning ./common.h^warning/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad: ^: : '/*' within block comment [-Wcomment] 87'/*' within block comment [-Wcomment]./common.h^: 40./common.h :: :7111::./common.h:1 :: 41warning:/* Revision 1.6 2000/08/23 17:15:16 sbrown1 :warning : ^ : /* Fixed the problem with iconv: The new versions of linux had iconv already'/*' within block comment [-Wcomment] warningwarning'/*' within block comment [-Wcomment] ./common.h: : ^:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] 68 ./common.h/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad:: /*159^ :/* Removal of mxcoef stuff for chkpt runs. :^ /* attempted since it doesn't work.^./common.h1 warning ::./common.h: ^./common.h 41 :'/*' within block comment [-Wcomment]::warning72./common.h 142: ::::'/*' within block comment [-Wcomment]1 881 warning:::: ./common.h 1'/*' within block comment [-Wcomment]warning:: warning: 66'/*' within block comment [-Wcomment]: : 1'/*' within block comment [-Wcomment]warning /* Added portions to separate out the correlation and exchange energy at the:: /* -TDC '/*' within block comment [-Wcomment]^ warning ^: /* Removal of mxcoef stuff for chkpt runs./* assigned to something else so I changed all references of it to scf_conv.'/*' within block comment [-Wcomment]./common.h ^:^./common.h :/* --Joe Kenny69 /*43./common.h/* Revision 1.5 2000/07/10 18:03:30 sbrown :^1 ./common.h:::^ :^ 14260 ./common.hwarning:: :./common.h:./common.h89: 1warning1::: :'/*' within block comment [-Wcomment]:: 73'/*' within block comment [-Wcomment]:671warning1: warning : :'/*' within block comment [-Wcomment]1: :'/*' within block comment [-Wcomment]warning/*: : '/*' within block comment [-Wcomment]^ /*warning warning : : ./common.h^:/* -TDC'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]44 ^/* end the calculation as well as do the consistency check on the integrated :./common.h 1^/*:./common.h: warning61:: :./common.h^43'/*' within block comment [-Wcomment]1: 70/* Revision 1.6 2000/08/23 17:15:16 sbrown: ::/* Enabling cscf to send over just the occupied SCF eigenvector for DFT./common.h 11 :warning^::^90: ./common.h :'/*' within block comment [-Wcomment]warning./common.h: warning'/*' within block comment [-Wcomment]/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad: 1:: '/*' within block comment [-Wcomment] ^68 :74/*:./common.h : 1/* density.: :warning^1 ^45: /* Revision 1.8 2000/12/05 19:40:02 sbrown'/*' within block comment [-Wcomment]: :warning./common.h: '/*' within block comment [-Wcomment] 1 :./common.h44^: :warning:1./common.h:: 71warning: 62'/*' within block comment [-Wcomment] warning:: : :1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1: :warning : warning/* Revision 1.2 2000/03/28 15:45:31 evaleev'/*' within block comment [-Wcomment] : /* Added portions to separate out the correlation and exchange energy at the^'/*' within block comment [-Wcomment] /* ^ ./common.h^/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad /* Minor fixes related to libchkpt conversion.: ./common.h91 ./common.h/* calculations. Only done for the RHF case.^:^:: /* Added Unrestricted Kohn-Sham DFT.^ 69./common.h ./common.h1:./common.h75:72 ::::45:^1146 1warning: :: ::: 11warning:./common.hwarning '/*' within block comment [-Wcomment]warning: : '/*' within block comment [-Wcomment]: : : warningwarning63: :'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]1 '/*' within block comment [-Wcomment] : /*warning : '/*' within block comment [-Wcomment]^/* Revision 1.5 2000/07/10 18:03:30 sbrown /* -TDC ^/* ./common.h^:^76/* Minor fixes related to libchkpt conversion./* Increased the MAX_BASIS and MAXIOFF to 4096./common.h :^1 :^./common.h/* end the calculation as well as do the consistency check on the integrated./common.h :73 : :^./common.h:: 47./common.h :64461:warning:: 92:./common.h:11::'/*' within block comment [-Wcomment] :11: warning:: 70warning:warning: warningwarning: 1: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :'/*' within block comment [-Wcomment] /*/* /* -TDC/* Revision 1.4 2000/06/22 22:14:58 evaleev^^warning : ^'/*' within block comment [-Wcomment]^ ./common.h./common.h./common.h./common.h/* Revision 1.7 2000/10/13 19:51:19 evaleev::96:/* density./* Enabling cscf to send over just the occupied SCF eigenvector for DFT: 48^: 77 47:1./common.h::^1^:1: warning: ./common.h1:65: :./common.h: :'/*' within block comment [-Wcomment]warning71:warningwarning: : 1 : :74'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]1: :1/*warning ^warning:: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.hwarning : /* Revision 1.12 2002/04/03 02:06:01 janssen: 48 /*^ '/*' within block comment [-Wcomment]: /* Revision 1.10 1999/11/11 21:15:13 localpsi ^1 : ./common.h./common.h ^::72warning :49: 1::./common.h'/*' within block comment [-Wcomment]/* calculations. Only done for the RHF case.:1 warning 97::: 1^ /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.'/*' within block comment [-Wcomment]: warning ./common.h : :^warning '/*' within block comment [-Wcomment]75./common.h/* Revision 1.12 2002/04/03 02:06:01 janssen:: : 166'/*' within block comment [-Wcomment]:^: /* Revision 1.5 2000/07/10 18:03:30 sbrown1 :warning ./common.h^: warning: '/*' within block comment [-Wcomment]: 49'/*' within block comment [-Wcomment] :/* Finish changes to use new include paths for libraries../common.h/* :1 /* 73:/* Modifications for KS DFT. 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: :1./common.h^ '/*' within block comment [-Wcomment]50./common.h::: :167./common.h :warning76: ::78::/* 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]: warningwarning/* Finish changes to use new include paths for libraries.: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: ^ ./common.h/*'/*' within block comment [-Wcomment] :/* 98./common.h: ^/* Enabling cscf to send over just the occupied SCF eigenvector for DFT :1^: 50./common.h ^:warning1/* Revision 1.4 2000/06/22 22:14:58 evaleev: ./common.h::: '/*' within block comment [-Wcomment]/* Revision 1.6 2000/08/23 17:15:16 sbrown51./common.h: 79^: :1warning 1^:74/*: :./common.h warning : '/*' within block comment [-Wcomment]^:./common.h: warning1 : 77:'/*' within block comment [-Wcomment]: /*warning./common.h::6899 '/*' within block comment [-Wcomment]: 1::^ '/*' within block comment [-Wcomment]:11./common.h :::warning51: '/*' within block comment [-Wcomment]warning : : warning1'/*' within block comment [-Wcomment]/* Revision 1.11 2002/03/25 02:51:57 janssen: : /* calculations. Only done for the RHF case. /* Revision 1.3 2000/06/02 13:32:14 kenny^ '/*' within block comment [-Wcomment]^ warning ./common.h ^: :./common.h '/*' within block comment [-Wcomment]:./common.h80 52:::7511:::/* Added portions to separate out the correlation and exchange energy at the1 warning:warning: ^ : /* Revision 1.11 2002/03/25 02:51:57 janssen'/*' within block comment [-Wcomment] warning'/*' within block comment [-Wcomment] ./common.h: :'/*' within block comment [-Wcomment]69 ^/* : /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)../common.h1:/*^ :^52 /* OH and in case your wondering who localpsi is, it is the superuser on my pc warning./common.h: :/* libciomr.h -> libciomr/libciomr.h^ ./common.h ^:1'/*' within block comment [-Wcomment] :^./common.h 81:: 78 : ./common.h1::1./common.h76warning:: : ::1'/*' within block comment [-Wcomment]100warning 53warning::1 :: : '/*' within block comment [-Wcomment] :1'/*' within block comment [-Wcomment] warning :warning/* end the calculation as well as do the consistency check on the integrated: /*/* : warning'/*' within block comment [-Wcomment]: ^/* libciomr.h -> libciomr/libciomr.h '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ./common.h^^: ^70 /*./common.h:./common.h 1^./common.h/* Revision 1.4 2000/06/22 22:14:58 evaleev:: 82: :/* that contains my psi files.79^./common.h: 53 :: 1::1 warning1: :^./common.h54:warning'/*' within block comment [-Wcomment] :: ./common.h: :warning77: 1warning/* density.: '/*' within block comment [-Wcomment]101::'/*' within block comment [-Wcomment]1:: '/*' within block comment [-Wcomment]^ 1 :warning /*warning : warning : : '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]^:'/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny71 :^1 /*./common.h./common.h: ::^ 5480warning :/* Revision 1.10 2001/06/29 20:39:27 evaleev: : ^1./common.h1'/*' within block comment [-Wcomment]: :: /* ./common.hwarning102warning :/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: : :'/*' within block comment [-Wcomment]^55 '/*' within block comment [-Wcomment]^ 1 : 1:./common.h/*./common.h: : :83 warning^72:warning1: : /* Modifications for KS DFT. Reading in 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 1.10 2001/06/29 20:39:27 evaleev'/*' within block comment [-Wcomment]warning^81'/*' within block comment [-Wcomment]1 ^: : : '/*' within block comment [-Wcomment]./common.h :178: ./common.h: 1warning:warning :: warning: 55'/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment]1 '/*' within block comment [-Wcomment]:/* Modified cscf to use libpsio to store supermatrix files. /* /*warning^^ /* Revision 1.9 1999/11/04 19:24:28 localpsi: ^ ^./common.h./common.h'/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown :: 56 ./common.h82:./common.h::^79: 11:./common.h::/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of103 warning:1 :warning: : '/*' within block comment [-Wcomment]73:^1 '/*' within block comment [-Wcomment]/* Modified cscf to use libpsio to store supermatrix files. ^/*: :./common.h 1warning^ :./common.h84:: warning:: 56'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]:./common.h : warning :warning1: :'/*' within block comment [-Wcomment]57 : /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: warning'/*' within block comment [-Wcomment]1^: : /* Revision 1.3 2000/06/02 13:32:14 kenny'/*' within block comment [-Wcomment] ./common.h :warning^/*83: '/*' within block comment [-Wcomment] : ./common.h^1:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT:80 : ^ 1 ./common.hwarning:: ./common.h: /* Revision 1.9 2001/01/04 14:13:34 sbrown:'/*' within block comment [-Wcomment]57warning: 74: 1^/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix:'/*' within block comment [-Wcomment]: 1 :^/* ./common.hwarning^ warning:: 58/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,: '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]: 1 ./common.h: 104/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 1^:: :^ ./common.h :81 warning:warning851/* Revision 1.9 2001/01/04 14:13:34 sbrown: :./common.h/* calculations. Only done for the RHF case.: : 1'/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment]^^: warning84 ./common.h./common.h: ::581warning:'/*' within block comment [-Wcomment]:75::: '/*' within block comment [-Wcomment]1 1 :/*warning:: warning '/*' within block comment [-Wcomment]warning ^: /* Fixed the problem with iconv: The new versions of linux had iconv already: '/*' within block comment [-Wcomment] ./common.h'/*' within block comment [-Wcomment] ^: 82:./common.h1/*:: 59^warning :: 1./common.h'/*' within block comment [-Wcomment]:: 76 :/* in G94 and also fixed restarting so that if you have different wavefuntions,/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1warning:: ^/* Fixed the problem with iconv: The new versions of linux had iconv already '/*' within block comment [-Wcomment]^warning^ ./common.h :: ./common.h :105'/*' within block comment [-Wcomment]/* but avoids problems when accuracy is switched and we have to wipe out density./common.h85: /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global::1^: 591 ^:./common.h::warning 1 86: :./common.hwarning: :: 1warning:83 '/*' within block comment [-Wcomment] :warning1: :'/*' within block comment [-Wcomment]/* but avoids problems when accuracy is switched and we have to wipe out density warning^: '/*' within block comment [-Wcomment]/* matrices. Also added error message and exit if direct rohf singlet is./common.h: 86:^/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of1 ^:./common.h :87./common.hwarning:1:: :84'/*' within block comment [-Wcomment] : warning1: :/* matrices. Also added error message and exit if direct rohf singlet is'/*' within block comment [-Wcomment] ^ warning : ./common.h/* attempted since it doesn't work.'/*' within block comment [-Wcomment]: 87^: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,1./common.h ::^ 88: warning./common.h1/* assigned to something else so I changed all references of it to scf_conv.: :/* Revision 1.4 2000/06/22 22:14:58 evaleev:'/*' within block comment [-Wcomment]85 :^^warning1 : /* attempted since it doesn't work.:./common.h./common.h '/*' within block comment [-Wcomment] ::^ warning6077 : ::/* --Joe Kenny'/*' within block comment [-Wcomment]./common.h11 :::^88 : warningwarning1: : ./common.h/* but avoids problems when accuracy is switched and we have to wipe out density:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:89 :warning^/*: 1 : '/*' within block comment [-Wcomment]:./common.h^'/*' within block comment [-Wcomment] : 86warning./common.h/* --Joe Kenny::: '/*' within block comment [-Wcomment]161^ :: /*/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)./* assigned to something else so I changed all references of it to scf_conv.1./common.h warning: : :^^^ 89'/*' within block comment [-Wcomment] warning :./common.h: 1./common.h:./common.h:'/*' within block comment [-Wcomment] :78: warning:6090: 1::'/*' within block comment [-Wcomment]1 /* matrices. Also added error message and exit if direct rohf singlet is: 1^:/* : /* Revision 1.8 2000/12/05 19:40:02 sbrown warning ^: ./common.h^: 87warning:warning '/*' within block comment [-Wcomment]./common.h: 1: ./common.h:'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]:/*90 62 ::warning^1/*1: ::'/*' within block comment [-Wcomment]^./common.h :warningwarning79: ./common.h: /* Revision 1.2 2000/03/28 15:45:31 evaleev: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]1^/* attempted since it doesn't work. 61 : : ^1warning ./common.h:: :./common.h/* Added Unrestricted Kohn-Sham DFT./* Revision 1.2 2000/03/28 15:45:31 evaleev '/*' within block comment [-Wcomment]91: warning :^88^: 1 :: '/*' within block comment [-Wcomment]1./common.hwarning./common.h/* Revision 1.3 2000/06/02 13:32:14 kenny :::: 9163 '/*' within block comment [-Wcomment]^::warning /* Revision 1.8 2000/12/05 19:40:02 sbrown: 11 '/*' within block comment [-Wcomment]./common.h::^ : warning80warning: :./common.h: :'/*' within block comment [-Wcomment]62/* --Joe Kenny1'/*' within block comment [-Wcomment] :/* Increased the MAX_BASIS and MAXIOFF to 4096 : 1 ^:warning/* ^ : ./common.h/* Increased the MAX_BASIS and MAXIOFF to 4096 '/*' within block comment [-Wcomment]warning^: ./common.h: 89^:/*./common.h'/*' within block comment [-Wcomment]:92 : :11^./common.h64: :::/* Added Unrestricted Kohn-Sham DFT.1 :./common.hwarning 92^ :: warning: warning81'/*' within block comment [-Wcomment]: 1: ./common.h '/*' within block comment [-Wcomment]::/*'/*' within block comment [-Wcomment]: 1 63warning:^/*:: 1warning'/*' within block comment [-Wcomment]./common.h^:: /* Revision 1.7 2000/10/13 19:51:19 evaleev: '/*' within block comment [-Wcomment] warning/*90^/*./common.h: : :'/*' within block comment [-Wcomment]^./common.h1^96 :: :65 /*./common.h ./common.h1:warning^:::1: 9682:'/*' within block comment [-Wcomment] ./common.h: : warning:1warning1: 64:: :'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] 1warning warning/* Revision 1.2 2000/03/28 15:45:31 evaleev:: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^ warning : /* Revision 1.10 1999/11/11 21:15:13 localpsi'/*' within block comment [-Wcomment] ./common.h^: 91:/* Revision 1.10 1999/11/11 21:15:13 localpsi1 :./common.h^ :/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global/* Revision 1.7 2000/10/13 19:51:19 evaleevwarning 97./common.h: ^:'/*' within block comment [-Wcomment]:^^ 1 97 ./common.h:::./common.h./common.h1: 66:65:/* Increased the MAX_BASIS and MAXIOFF to 4096warning:83: : 1:1warning^'/*' within block comment [-Wcomment]:1:: :'/*' within block comment [-Wcomment] ./common.h warning : warning:warning'/*' within block comment [-Wcomment]: 92'/*' within block comment [-Wcomment]: 1: '/*' within block comment [-Wcomment]: /*warning /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99): ^ '/*' within block comment [-Wcomment] ^./common.h /*: ./common.h^:67 98/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99):/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of:1./common.h 1::^^ :96 ./common.hwarning :./common.h:: /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.'/*' within block comment [-Wcomment]84 :^1: /* Revision 1.6 2000/08/23 17:15:16 sbrown./common.h :warning^66: '/*' within block comment [-Wcomment] :./common.h1::68 :warning1/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, : :^ '/*' within block comment [-Wcomment] ./common.h warning:/*: '/*' within block comment [-Wcomment] 85 ^: 1:./common.h/* Added portions to separate out the correlation and exchange energy at the: 67warning^:: '/*' within block comment [-Wcomment] 11:./common.h: : warning69/* but avoids problems when accuracy is switched and we have to wipe out densitywarning: : : '/*' within block comment [-Wcomment]1^'/*' within block comment [-Wcomment] : /* Revision 1.6 2000/08/23 17:15:16 sbrownwarning./common.h: /* Revision 1.10 1999/11/11 21:15:13 localpsi: 86^'/*' within block comment [-Wcomment]^: 1./common.h::./common.h'/*' within block comment [-Wcomment]/* end the calculation as well as do the consistency check on the integrated: 68 : ^98warning:97 :: 1:./common.h1'/*' within block comment [-Wcomment]1::: 70:warning : : warning1warning'/*' within block comment [-Wcomment]: :: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/* everything works. Also if you specify no DOCC and SOCC and restart, if the warning : ^'/*' within block comment [-Wcomment] /* ^ ./common.h/* density.:./common.h 99:/* Added portions to separate out the correlation and exchange energy at the^106: ^/* matrices. Also added error message and exit if direct rohf singlet is :1./common.h ./common.h:1/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)::^ : 7169 warning ^::1: ./common.hwarning1'/*' within block comment [-Wcomment]:./common.h::: 87 :: '/*' within block comment [-Wcomment]warning981warning: :: : 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : warning : /*warning'/*' within block comment [-Wcomment] : ^'/*' within block comment [-Wcomment] ./common.h:72:/*1 :^ warning /* attempted since it doesn't work./* 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 /* wavefunctions are different, it will guess again.:'/*' within block comment [-Wcomment]^^^ 99 ^:./common.h ./common.h1./common.h::/* Revision 1.5 2000/07/10 18:03:30 sbrown./common.h:::10088 :70^1071:warning: ::1: 1./common.h :1'/*' within block comment [-Wcomment]::warning : warning 73: warning: warning:1'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] warning/* --Joe Kenny: '/*' within block comment [-Wcomment]^ /* density./* OH and in case your wondering who localpsi is, it is the superuser on my pc/* /* that contains my psi files.^./common.h^^ :^ 89./common.h ./common.h./common.h:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT:./common.h::1 108:71100:^:101: : 1:1warning1./common.h:1::: : : warning'/*' within block comment [-Wcomment]74warningwarningwarning: :: : '/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]/*: /* ^ warning ^/*: ./common.h /* that contains my psi files.'/*' within block comment [-Wcomment]./common.h::9072^ ::/* Revision 1.8 1999/11/02 23:55:55 localpsi ^11 : ./common.h:./common.h ^ ::warning /* calculations. Only done for the RHF case.warning102101: ./common.h: ::'/*' within block comment [-Wcomment]^:'/*' within block comment [-Wcomment]11 109 ::./common.h: :1warning/* Revision 1.5 2000/07/10 18:03:30 sbrown:warning75: : :'/*' within block comment [-Wcomment]^/* Revision 1.2 2000/03/28 15:45:31 evaleevwarning'/*' within block comment [-Wcomment]1 : :./common.h/*^'/*' within block comment [-Wcomment] : warning73./common.h:^: :1 '/*' within block comment [-Wcomment]/* Revision 1.9 1999/11/04 19:24:28 localpsi91: ./common.h: 1 ^:/*warning: 102 : :^'/*' within block comment [-Wcomment]./common.hwarning1 /* Shawn Brown - (11/2/99) Modified to the code in a few major ways.:: :./common.h 103'/*' within block comment [-Wcomment] : ^:warning76 1: :'/*' within block comment [-Wcomment] :./common.hwarning1/* Enabling cscf to send over just the occupied SCF eigenvector for DFT/* Increased the MAX_BASIS and MAXIOFF to 4096::: 110'/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi^ ^: 1warning^ ./common.h:: : ./common.h'/*' within block comment [-Wcomment]74warning./common.h:103 :: ::1'/*' within block comment [-Wcomment]921: :: /*1 warning :^/* Revision 1.4 2000/06/22 22:14:58 evaleevwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mixwarning^ ./common.h : :'/*' within block comment [-Wcomment]^./common.h111 : :/* calculations. Only done for the RHF case.177 /*^:: ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:warning105:: 1:'/*' within block comment [-Wcomment] warning/*: '/*' within block comment [-Wcomment]^ ./common.h:99/* everything works. Also if you specify no DOCC and SOCC and restart, if the: 1:^ warning./common.h: :106'/*' within block comment [-Wcomment]: 1/* OH and in case your wondering who localpsi is, it is the superuser on my pc: ^warning: '/*' within block comment [-Wcomment] ./common.h:/* wavefunctions are different, it will guess again.100 :^ 1:./common.h :warning107: :1'/*' within block comment [-Wcomment]: warning: /* that contains my psi files.'/*' within block comment [-Wcomment] ^/* ^./common.h :101./common.h:108::11:: warning: warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi/* ^^ ./common.h./common.h::102109::11: :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 1.9 1999/11/04 19:24:28 localpsi ^^ ./common.h:./common.h:103110:1:1:: warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix./common.h :111^: 1./common.h::104 warning: :'/*' within block comment [-Wcomment] 1: /* 1. Added the capability to do UHF. All of the features available with the warning^ : '/*' within block comment [-Wcomment]./common.h :112:/* in G94 and also fixed restarting so that if you have different wavefuntions,1: ^ warning: '/*' within block comment [-Wcomment]./common.h :105/* other refrences have been added for UHF. ^: 1:./common.h: 113: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 :./common.h1061:::1114 ::warning 1: warning:'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* wavefunctions are different, it will guess again. /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ^./common.h :/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a./common.h107 ^ ::781./common.h:115:::1 1:warning: : warning '/*' within block comment [-Wcomment]: warning '/*' within block comment [-Wcomment]: /* '/*' within block comment [-Wcomment] /*^ ^ ./common.h/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix /* map) This entailed adding a pointer array right after the header in the SCF^:warning : ./common.h108 :./common.h^^'/*' within block comment [-Wcomment]:179:: ./common.h :175:./common.h./common.h :warning:: :96104116: 1warning:::'/*' within block comment [-Wcomment]: : 111 '/*' within block comment [-Wcomment]:::warning warning : warning: warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : /* Revision 1.8 1999/11/02 23:55:55 localpsi '/*' within block comment [-Wcomment] ^/* /* Revision 1.3 2000/06/02 13:32:14 kenny ^^ ./common.h :/* 1. Added the capability to do UHF. All of the features available with the./common.h./common.h109 :::1^7680:: : 11:warning./common.h:/* in G94 and also fixed restarting so that if you have different wavefuntions, :: 112 :warning'/*' within block comment [-Wcomment]^ warning/* Revision 1.10 1999/11/11 21:15:13 localpsi1: : '/*' within block comment [-Wcomment]./common.h/* section of file30 that pointed to all of the data for the SCF caclulation.::'/*' within block comment [-Wcomment] warning^: '/*' within block comment [-Wcomment] 105 ^:/* ./common.h1 :./common.h97:^ ::/* Shawn Brown - (11/2/99) Modified to the code in a few major ways./* Revision 1.4 2000/06/22 22:14:58 evaleev warning1171 : ./common.h::^^:'/*' within block comment [-Wcomment]1 : 81warning:: 1/* other refrences have been added for UHF.warning./common.h./common.h:'/*' within block comment [-Wcomment]: : warning:77110::11 ^'/*' within block comment [-Wcomment]: :: '/*' within block comment [-Wcomment] warning ./common.h: /*warning : /* everything works. Also if you specify no DOCC and SOCC and restart, if the'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]^ ./common.h113: 82^/*:: 1^1/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)./common.h: : :^ ./common.h 106 :warning111warning:: :/* Functions were added to libfile30 to account for this and they are./common.h : 1'/*' within block comment [-Wcomment]1:^98 :'/*' within block comment [-Wcomment]: :1./common.h : :warning118: :'/*' within block comment [-Wcomment]warning : /*1 warning'/*' within block comment [-Wcomment] :: ^ '/*' within block comment [-Wcomment] warning : ./common.h'/*' within block comment [-Wcomment]: /*/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). 114^^ :/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ./common.h^:199/* wavefunctions are different, it will guess again../common.h : ::^78 /* 1. Added the capability to do UHF. All of the features available with the/* incorporated in this code../common.h./common.h: 1071: :warning::1^^ 83: :1 : ./common.h'/*' within block comment [-Wcomment]1./common.hwarning: : ::: warningwarning112 119'/*' within block comment [-Wcomment]: :: :warning '/*' within block comment [-Wcomment]1'/*' within block comment [-Wcomment]1: ::'/*' within block comment [-Wcomment]/*/* warningwarning: : ^'/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment] /* ./common.h./common.h :^79: 108::/* OH and in case your wondering who localpsi is, it is the superuser on my pc1 ./common.h/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a1 :^ ^:: /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use ofwarning/* other refrences have been added for UHF. 120warning:./common.h: '/*' within block comment [-Wcomment]^ ./common.h: 1:^ :'/*' within block comment [-Wcomment]./common.h:115 100./common.h: :::1113warning184:: : :/* Revision 1.8 1999/11/02 23:55:55 localpsi:1warning'/*' within block comment [-Wcomment]: warning1:/* Revision 1.3 2000/06/02 13:32:14 kenny '/*' within block comment [-Wcomment] ^: :warning ^'/*' within block comment [-Wcomment]./common.h: warning :'/*' within block comment [-Wcomment]: ./common.h109 '/*' within block comment [-Wcomment]: /*:80/* that contains my psi files.: 1 :1^^ : warningwarning./common.h: ./common.h'/*' within block comment [-Wcomment]: :: '/*' within block comment [-Wcomment]114101: /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,:11/* 3. Updated and fixed all of the problems associated with my previous /*:^:^ ^warningwarning ./common.h./common.h: : /* map) This entailed adding a pointer array right after the header in the SCF./common.h::85121'/*' within block comment [-Wcomment]/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. '/*' within block comment [-Wcomment] ::: ^^811:1 : /*: 1 ./common.hwarning:: ./common.h :^116:110'/*' within block comment [-Wcomment]warning : :'/*' within block comment [-Wcomment]1 : ./common.h/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a :warning1 ::102 : ^'/*' within block comment [-Wcomment]warning : : warning1./common.h:: 115'/*' within block comment [-Wcomment]/*: warning: 1 '/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]^: warning/*/* but avoids problems when accuracy is switched and we have to wipe out density./common.h: '/*' within block comment [-Wcomment] :^^82 :./common.h1./common.h/* guessing code. The code no longer uses OPENTYPE to specify the type of::: /* Revision 1.9 1999/11/04 19:24:28 localpsi86^:111 1:warning^:1 :warning ./common.hwarning:: : : '/*' within block comment [-Wcomment]122/* map) This entailed adding a pointer array right after the header in the SCF./common.h'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] : : /* section of file30 that pointed to all of the data for the SCF caclulation.1^:103 : 1 warning^: : ./common.h ./common.h'/*' within block comment [-Wcomment]: warning:116: 117'/*' within block comment [-Wcomment]:: 11::/* matrices. Also added error message and exit if direct rohf singlet is /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global/* 1. Added the capability to do UHF. All of the features available with thewarningwarning^ ^: : ^'/*' within block comment [-Wcomment] ./common.h '/*' within block comment [-Wcomment] :./common.h87: 83./common.h::1:1121:/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix:: warning : ^1warning'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]./common.h warning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any: : 104^'/*' within block comment [-Wcomment]:/* section of file30 that pointed to all of the data for the SCF caclulation. 1 :^/* attempted since it doesn't work. warning./common.h ^: :./common.h/* Functions were added to libfile30 to account for this and they are: '/*' within block comment [-Wcomment]123 117^./common.h:/* other refrences have been added for UHF.1:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of : 88:1^ ./common.h^:: warning: 1warning./common.h: 118: :'/*' within block comment [-Wcomment] ./common.hwarning:'/*' within block comment [-Wcomment]: /* in G94 and also fixed restarting so that if you have different wavefuntions,:: 11384 1 '/*' within block comment [-Wcomment]:::1^ 1 :warning:: ./common.h /* --Joe Kenny'/*' within block comment [-Wcomment]:warning105warning: /* Functions were added to libfile30 to account for this and they are^ :: 1'/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment] : ./common.hwarning ./common.h:: :/*89 118'/*' within block comment [-Wcomment]:^: 11::./common.h /* incorporated in this code.:/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singletwarningwarning 114 : : :^^ '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ./common.h./common.h : ::^119/* 124 :: warning/* everything works. Also if you specify no DOCC and SOCC and restart, if the/* incorporated in this code. 11./common.h^: '/*' within block comment [-Wcomment]^:: :warning ^ 85warning: ./common.h ./common.h:: 1::./common.h:90106: ::11911:::1'/*' 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 ^ /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for awarningwarning : : ./common.h'/*' within block comment [-Wcomment]^:'/*' within block comment [-Wcomment] : 121./common.hwarning::/* Revision 1.2 2000/03/28 15:45:31 evaleev: 1115'/*' within block comment [-Wcomment]: : ^/* but avoids problems when accuracy is switched and we have to wipe out density1warning /* ^^ ./common.h./common.h:86:: ./common.h: '/*' within block comment [-Wcomment]::120warning 191:: ::1'/*' within block comment [-Wcomment] 1: warning: : warning'/*' within block comment [-Wcomment]warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* guessing code. The code no longer uses OPENTYPE to specify the type of/* map) This entailed adding a pointer array right after the header in the SCF ^^ warning'/*' within block comment [-Wcomment]/* matrices. Also added error message and exit if direct rohf singlet is./common.h: ./common.h : 122:'/*' within block comment [-Wcomment]^:/* Increased the MAX_BASIS and MAXIOFF to 40961161 : :warning^./common.h1/* 3. Updated and fixed all of the problems associated with my previous: ::./common.h :'/*' within block comment [-Wcomment]8792^warning:: 1 : '/*' within block comment [-Wcomment]:./common.h1 : :warning : warning121'/*' within block comment [-Wcomment]: :'/*' within block comment [-Wcomment]1 : warning: /*'/*' within block comment [-Wcomment] ^/* ROHF calculation) This code was moved to occ_fun.c. The code can also/* wavefunctions are different, it will guess again. ./common.h^^: /* attempted since it doesn't work.96 :^./common.h1./common.h /* section of file30 that pointed to all of the data for the SCF caclulation.::: ./common.hwarning : 125107::88^'/*' within block comment [-Wcomment]:/* guessing code. The code no longer uses OPENTYPE to specify the type of1: 1 :/* occupation. The keword REFERENCE and MULTP can now be used to indicate any:1./common.h^ : : warning^ warning117: ./common.h'/*' within block comment [-Wcomment] warning:: 1'/*' within block comment [-Wcomment]:: : ./common.h/* Revision 1.10 1999/11/11 21:15:13 localpsi: '/*' within block comment [-Wcomment]122123^warning : :: /* --Joe Kenny'/*' within block comment [-Wcomment]11./common.h/* ::: ^ warning ./common.h97^: warning:: :'/*' within block comment [-Wcomment]89./common.h '/*' within block comment [-Wcomment]1 :: :1warning:: '/*' within block comment [-Wcomment]warning : 108/* Functions were added to libfile30 to account for this and they are/* guess at any multplicity in a highspin case, provided enough electrons.'/*' within block comment [-Wcomment]: ^1 ^/*: ./common.h ./common.h:^warning :/* occupation. The keword REFERENCE and MULTP can now be used to indicate any126: 118./common.h :'/*' within block comment [-Wcomment]::^1/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) 190 : :: 1/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ./common.h^:warning:warning 123: : ^warning'/*' within block comment [-Wcomment] :./common.h1'/*' within block comment [-Wcomment]/* : ./common.h::^'/*' within block comment [-Wcomment] : 12498 warning./common.h::1: /* incorporated in this code.'/*' within block comment [-Wcomment] :^1271:/* Revision 1.8 1999/11/02 23:55:55 localpsi :: 1 :warning./common.hwarning/* Revision 1.2 2000/03/28 15:45:31 evaleev: ^'/*' within block comment [-Wcomment] : : 119 : warning'/*' within block comment [-Wcomment]: ^1./common.h:'/*' within block comment [-Wcomment] warning/*: : ./common.h'/*' within block comment [-Wcomment] 109/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: ^: ./common.h^:91/*:1 99 1:./common.h:^: :warning1241 :: :./common.hwarning1'/*' within block comment [-Wcomment] :: : /* Revision 1.7 1999/11/02 18:10:12 evaleevwarning120'/*' within block comment [-Wcomment]: : warning/* ROHF calculation) This code was moved to occ_fun.c. The code can also 1'/*' within block comment [-Wcomment]: ^^:'/*' within block comment [-Wcomment] warning./common.h./common.h: ::'/*' within block comment [-Wcomment]125128 ::11:: warning/* Increased the MAX_BASIS and MAXIOFF to 4096warning: '/*' within block comment [-Wcomment]: ^'/*' within block comment [-Wcomment] ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ /* OH and in case your wondering who localpsi is, it is the superuser on my pc ./common.h^: /* ROHF calculation) This code was moved to occ_fun.c. The code can also96 ./common.h^:/* Direct SCF improved1:/* 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.: 100 ./common.h^ ^^: 1: ./common.hwarning:./common.h :125 : 129:::warning./common.h'/*' within block comment [-Wcomment]1211:1: :'/*' within block comment [-Wcomment] :1:110 : : 1: /* that contains my psi files.warning: '/*' within block comment [-Wcomment]^ ./common.h/*: ^101 :1./common.h:: 111warningwarning:1:: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning : /*/* '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons.warning^warning^ : : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]^/* Revision 1.10 1999/11/11 21:15:13 localpsi./common.h ./common.h :^:130 ./common.h102::./common.h:1126:1:: 97warning::1: 1 ::'/*' within block comment [-Wcomment]warning : warningwarning'/*' within block comment [-Wcomment]: : /* guessing code. The code no longer uses OPENTYPE to specify the type of /* guess at any multplicity in a highspin case, provided enough electrons.'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ^ ^ /* ./common.h./common.h:^:122 126/* 1. Added the capability to do UHF. All of the features available with the::./common.h :/* Revision 1.9 1999/11/04 19:24:28 localpsi^ 11127 :^1/* Revision 1.6 1999/10/22 19:47:17 evaleev::./common.h: :/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^warning./common.hwarningwarning 112 : :'/*' within block comment [-Wcomment]103: : ^'/*' within block comment [-Wcomment]: ./common.h :'/*' within block comment [-Wcomment] 1:1131/*::1./common.h:: ^: warningwarningwarning: 98./common.h'/*' within block comment [-Wcomment]: : :'/*' within block comment [-Wcomment]1: '/*' within block comment [-Wcomment] :/* occupation. The keword REFERENCE and MULTP can now be used to indicate any127 /* Revision 1.7 1999/11/02 18:10:12 evaleevwarning :: 1^:'/*' within block comment [-Wcomment]^ /*warning./common.h ./common.h: :^:'/*' within block comment [-Wcomment]128 123 ./common.h::/* other refrences have been added for UHF.:/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix11 :99^ :: ^/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).warning1warning:: /* Revision 1.7 1999/11/02 18:10:12 evaleev./common.h: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning ./common.h:^ : ^'/*' within block comment [-Wcomment] :113./common.h : 128104::./common.h:/* Direct SCF improved111: :^::132 : warning./common.h1:warningwarning: :129 : warning'/*' within block comment [-Wcomment]: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet'/*' within block comment [-Wcomment] :: 1 '/*' within block comment [-Wcomment]^ /* OH and in case your wondering who localpsi is, it is the superuser on my pc'/*' within block comment [-Wcomment]: ./common.h^warning/* : '/*' within block comment [-Wcomment]/*^:/* Direct SCF improved ./common.h 124^ :/*: ./common.h ^1001:^: /* in G94 and also fixed restarting so that if you have different wavefuntions,:./common.h./common.h:1130:133./common.h : 129:: 1:^warning:114warning:1 :: 1warning:: :: '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment]warning'/*' within block comment [-Wcomment]: 1 warning: '/*' within block comment [-Wcomment]:: '/*' within block comment [-Wcomment]105 warning :: /* that contains my psi files.1/* '/*' within block comment [-Wcomment]: ^^ warning./common.h./common.h: ::'/*' within block comment [-Wcomment]130101 /* ROHF calculation) This code was moved to occ_fun.c. The code can also:: 11/* Revision 1.5 1999/08/17 19:04:13 evaleev^:: ^warningwarning ./common.h/* Revision 1.6 1999/10/22 19:47:17 evaleev: :'/*' within block comment [-Wcomment]: ./common.h 125 '/*' within block comment [-Wcomment]: /*134^: : 1/* everything works. Also if you specify no DOCC and SOCC and restart, if the^1::./common.h warning :^: ./common.hwarning131 :'/*' within block comment [-Wcomment]/* Revision 1.6 1999/10/22 19:47:17 evaleev./common.h:: 1 : :/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a102'/*' within block comment [-Wcomment] ^106 :^1 :warning : : warning'/*' within block comment [-Wcomment]: ./common.h1 '/*' within block comment [-Wcomment]./common.h:: :131 115warning:: :1'/*' within block comment [-Wcomment]1 :: warning/* guess at any multplicity in a highspin case, provided enough electrons.: warning '/*' within block comment [-Wcomment]: ^ /* Revision 1.9 1999/11/04 19:24:28 localpsi '/*' within block comment [-Wcomment]^./common.h :./common.h126::1031::1: warning: /* 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, '/*' within block comment [-Wcomment]warning/* map) This entailed adding a pointer array right after the header in the SCF/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).^/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). : ^'/*' within block comment [-Wcomment]^^./common.h /* :./common.h 136:^132: ./common.h:1./common.h:./common.h:1:: 132:116/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix127warning :: :: warning111^:'/*' within block comment [-Wcomment]: : : '/*' within block comment [-Wcomment] warningwarning: ./common.h: : warning: '/*' within block comment [-Wcomment]104'/*' within block comment [-Wcomment]/*'/*' within block comment [-Wcomment] : 1/*^: ^warning/* Revision 1.7 1999/11/02 18:10:12 evaleev/* wavefunctions are different, it will guess again../common.h : /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be :^ 133'/*' within block comment [-Wcomment]:./common.h1 ^::^ ./common.h133::warning 1281./common.h: :./common.h::'/*' within block comment [-Wcomment]1071: 137warning ::1 :: 1/* section of file30 that pointed to all of the data for the SCF caclulation.: warning^'/*' within block comment [-Wcomment]: : /* in G94 and also fixed restarting so that if you have different wavefuntions,'/*' within block comment [-Wcomment] warning ^./common.hwarning: :: '/*' within block comment [-Wcomment]./common.h'/*' within block comment [-Wcomment] 117 :/* Direct SCF improved/* Revision 1.5 1999/08/17 19:04:13 evaleev:105/* Revision 1.5 1999/08/17 19:04:13 evaleev/* 1: ^^:1^^ : ./common.hwarning./common.h ./common.h::: ./common.hwarning'/*' within block comment [-Wcomment]: 129134:: 134::1108:'/*' within block comment [-Wcomment]:11: :/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no:1warning : warning :^ '/*' within block comment [-Wcomment]: warningwarning '/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]./common.h /*'/*' within block comment [-Wcomment] : ^138 :1./common.h::130 :1/* everything works. Also if you specify no DOCC and SOCC and restart, if thewarning: : ^ '/*' within block comment [-Wcomment] warning : ./common.h/* Functions were added to libfile30 to account for this and they are/* Revision 1.8 1999/11/02 23:55:55 localpsi'/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical: ^ 106 ^^ :./common.h :1./common.h./common.h109:: ::118135:warning1/* Revision 1.6 1999/10/22 19:47:17 evaleev:: 11:: /* Changed the default symmetric orthogonalization to the canonical warning:: warning'/*' within block comment [-Wcomment] ^'/*' within block comment [-Wcomment]: warning'/*' within block comment [-Wcomment] ^ : ./common.h'/*' within block comment [-Wcomment]./common.h:: 131/* longer a square matrix. Had to rework some routines in libfile30, and add some.135: :^1 1:: ./common.hwarning:warning139: /* wavefunctions are different, it will guess again.: :'/*' within block comment [-Wcomment]1 :'/*' within block comment [-Wcomment] ^ warning/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: '/*' within block comment [-Wcomment]^ /* orthogonalization. Now, if near-linear dependencies in the basis are found,./common.h/* incorporated in this code. :./common.h :^107^110 ::./common.h1:./common.h1:/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat).119:: :136warning:: warning^1 :1 warning'/*' within block comment [-Wcomment]: ./common.h::: '/*' within block comment [-Wcomment]132 '/*' within block comment [-Wcomment]warning/* :: /*1 '/*' within block comment [-Wcomment]^ /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^:/* ./common.h /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT^./common.hwarning : :: ^108^111./common.h'/*' within block comment [-Wcomment]: : :1./common.h/*:1136./common.h: :/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be :: 1401120^ warningwarning:::^: ./common.h: 11: : '/*' within block comment [-Wcomment]warning '/*' within block comment [-Wcomment]:warning133./common.h :: : :warning137: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]1:'/*' within block comment [-Wcomment]1 : : /* Revision 1.8 1999/11/02 23:55:55 localpsi warningwarning : : ^'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] ./common.h:109:1: 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 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning/* 3. Updated and fixed all of the problems associated with my previous: '/*' within block comment [-Wcomment]^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no/* other refrences have been added for UHF. /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ^^ ./common.h ./common.h:./common.h./common.h::110:121113/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* and a whole bunch of other codes has to be fixed to work with such basis sets. 138::::11 ^:^ 11: /* Changed the default symmetric orthogonalization to the canonical :./common.h:: warning ^warning./common.h137: warning: : :141warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]./common.h1:::135: '/*' within block comment [-Wcomment] 1:'/*' within block comment [-Wcomment]warning/*: :1 : /*'/*' within block comment [-Wcomment] ^ warningwarning: ^./common.h: :'/*' within block comment [-Wcomment]114'/*' within block comment [-Wcomment] :./common.h1:/*:111/* guessing code. The code no longer uses OPENTYPE to specify the type of :/* longer a square matrix. Had to rework some routines in libfile30, and add some.^ ^warning1 ^ : : ./common.h'/*' within block comment [-Wcomment]./common.h : ./common.h:122142warning:/* orthogonalization. Now, if near-linear dependencies in the basis are found,::1: 1139 ::'/*' within block comment [-Wcomment]:^1 /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no warning:warning : ^./common.h : '/*' 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] 136: ./common.h : :138'/*' within block comment [-Wcomment]^1: :1 :./common.hwarning : /* 1. Added the capability to do UHF. All of the features available with the'/*' within block comment [-Wcomment]warning: : 115^'/*' within block comment [-Wcomment]: 1/* Revision 1.4 1999/08/11 19:24:53 evaleev./common.h: :^warning/* occupation. The keword REFERENCE and MULTP can now be used to indicate any112: : '/*' within block comment [-Wcomment]^1/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT: ./common.h^warning./common.h/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 143: : :^./common.h'/*' within block comment [-Wcomment]1231: : ./common.h1::140:137 : :1warning:warning 1: : '/*' within block comment [-Wcomment]/* map) This entailed adding a pointer array right after the header in the SCFwarning/* other refrences have been added for UHF.: /* longer a square matrix. Had to rework some routines in libfile30, and add some.'/*' within block comment [-Wcomment]: ^^ '/*' within block comment [-Wcomment]warning ^ : ./common.h'/*' within block comment [-Wcomment] ./common.h: 116:./common.h:113:1:139:1 :warning: : 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]: ./common.h/* and a whole bunch of other codes has to be fixed to work with such basis sets.:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no'/*' within block comment [-Wcomment]124/* :^ 1 ^ :^ ./common.h./common.h warning:./common.h:138/* section of file30 that pointed to all of the data for the SCF caclulation.: :141:: '/*' within block comment [-Wcomment]1141:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.1^ :1 : ./common.h::^warningwarning: 117 '/*' within block comment [-Wcomment]: warning'/*' within block comment [-Wcomment]: ./common.h : 1:/*'/*' within block comment [-Wcomment]:144 : /* ROHF calculation) This code was moved to occ_fun.c. The code can also/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^1 warning :^ ^warning: ./common.h : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] :./common.h./common.h: 140142:::1/*125 /* longer a square matrix. Had to rework some routines in libfile30, and add some.1: :^^: 1 : ./common.hwarningwarning/* Functions were added to libfile30 to account for this and they are/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for awarning:: : ^ '/*' within block comment [-Wcomment]: 145^'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: 1./common.h./common.h./common.h ::118:: :139115:warning1::1 1warning: : :/* Revision 1.4 1999/08/11 19:24:53 evaleev:'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] warning^: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]./common.h :143:1: 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] /* guess at any multplicity in a highspin case, provided enough electrons. ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets./* Revision 1.3 1999/08/11 18:39:03 evaleev /* map) This entailed adding a pointer array right after the header in the SCF^ ./common.h ^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT^:./common.h ^./common.h:126 ./common.h:141/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: :146:./common.h/* 3. Updated and fixed all of the problems associated with my previous1^116:11::140 :^ ::./common.h : 1 :warning1warning./common.h:warning144: :'/*' within block comment [-Wcomment]: :: : 1 '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]121warning:warning: :'/*' within block comment [-Wcomment] /* : warning 1'/*' within block comment [-Wcomment] : ^/*: '/*' within block comment [-Wcomment] ^./common.h warning/*: : ./common.h142::^1'/*' within block comment [-Wcomment]127 : :./common.h1/* Added some checks on the lowest eigenvalue of the overlap matrix. /* section of file30 that pointed to all of the data for the SCF caclulation.:: warning^ /* and a whole bunch of other codes has to be fixed to work with such basis sets.145 : ^:./common.h^warning'/*' within block comment [-Wcomment] 1: : ./common.h:147./common.h/* guessing code. The code no longer uses OPENTYPE to specify the type of:'/*' within block comment [-Wcomment] : 1::141 117warning :^:: warning1: 1'/*' within block comment [-Wcomment]./common.h:'/*' within block comment [-Wcomment]: : /* Revision 1.4 1999/08/11 19:24:53 evaleev 122warning : warning^: /*'/*' within block comment [-Wcomment] ./common.h: 1'/*' within block comment [-Wcomment]: ^: 143 warning/*: /* Revision 1.3 1999/08/11 18:39:03 evaleev:/* Revision 1.7 1999/11/02 18:10:12 evaleev./common.h '/*' within block comment [-Wcomment] 1:^^ ^:148 :warning./common.h./common.h./common.h1:::/* Functions were added to libfile30 to account for this and they are: :128 146 :'/*' within block comment [-Wcomment]142 :warning^1:1 : :1:./common.h'/*' within block comment [-Wcomment]/* occupation. The keword REFERENCE and MULTP can now be used to indicate any : : warning : 118warning:: ^warning'/*' within block comment [-Wcomment]: 1'/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment]: ./common.h :warning123: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev /* incorporated in this code.^/* Revision 1.2 1999/07/24 18:13:49 crawdad /* Direct SCF improved ^/* Added some checks on the lowest eigenvalue of the overlap matrix../common.h^: 143^./common.h ./common.h^: :/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: ./common.h/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet:1129149./common.h119^: :: :warning1:1^./common.h147: ::1: :'/*' within block comment [-Wcomment]./common.h :1 :144124::warningwarning :warning1 :warning: : 1: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]: warning : 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^./common.h./common.h: ^: :130:/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict./* ROHF calculation) This code was moved to occ_fun.c. The code can also./common.h./common.h ::145:^^1441 ::./common.h1./common.h :::warning150 125: :warning:'/*' within block comment [-Wcomment]1: 1148: '/*' within block comment [-Wcomment]:1: warning 1warning:120: /*:: '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment] ^warning 1 warning: :: ./common.h'/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]warning /* Revision 1.3 1999/08/11 18:39:03 evaleev 145/* -Daniel: :'/*' within block comment [-Wcomment]^^1 : ./common.hwarning./common.h:: 146::'/*' within block comment [-Wcomment]/* guess at any multplicity in a highspin case, provided enough electrons. 151^/* Revision 1.2 1999/07/24 18:13:49 crawdad 1: 1./common.h::^ :126 warning :: warning1./common.h:/* Revision 1.3 1999/08/11 18:39:03 evaleev'/*' within block comment [-Wcomment]: /* 3. Updated and fixed all of the problems associated with my previous '/*' within block comment [-Wcomment] : /* Revision 1.6 1999/10/22 19:47:17 evaleev warning ^149^ :: /* 1./common.h^:'/*' within block comment [-Wcomment] ./common.h:^ warning :121./common.h: 146/*::'/*' within block comment [-Wcomment]: 1^1311: :: ./common.hwarning1 :: :warning127'/*' within block comment [-Wcomment] : :/* Added some checks on the lowest eigenvalue of the overlap matrix.warning'/*' within block comment [-Wcomment] 1: ^'/*' within block comment [-Wcomment] : warning./common.h: /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.:'/*' within block comment [-Wcomment] 147^ :1./common.h::150 :1warning:/* guessing code. The code no longer uses OPENTYPE to specify the type of: '/*' within block comment [-Wcomment]^warning/* Added some checks on the lowest eigenvalue of the overlap matrix./* Revision 1.7 1999/11/02 18:10:12 evaleev : ./common.h'/*' within block comment [-Wcomment]^ ^/*: 122./common.h/* -Daniel :./common.h:^^ 1147::1281:: :./common.h1 ./common.h/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). :: warning: warningwarning^148: :151: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]:1./common.h'/*' within block comment [-Wcomment] 1:: :/* 132 warningwarning:^: /* Direct SCF improved: 1'/*' within block comment [-Wcomment]./common.h '/*' within block comment [-Wcomment]^::/* ./common.h :148^129/* occupation. The keword REFERENCE and MULTP can now be used to indicate anywarning: : : 11^'/*' within block comment [-Wcomment]: : warningwarning/*./common.h: : '/*' within block comment [-Wcomment]^:'/*' within block comment [-Wcomment] 123 ./common.h::/*1133 ::1/* Revision 1.2 1999/07/24 18:13:49 crawdad^ : warning^ ./common.h: warning /* Revision 1.2 1999/07/24 18:13:49 crawdad: '/*' within block comment [-Wcomment]: 130^ ./common.h'/*' within block comment [-Wcomment] :: 1491./common.h::: 1warning:: 149'/*' within block comment [-Wcomment] : warning1: : '/*' within block comment [-Wcomment]warning: '/*' within block comment [-Wcomment]/* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet: ^warning : '/*' within block comment [-Wcomment]/* Revision 1.6 1999/10/22 19:47:17 evaleev ./common.h :^124 :1:./common.h :warning131: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ /* -Daniel./common.h :^135 :1./common.h:: 151warning:: 1'/*' within block comment [-Wcomment]/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat)./* ROHF calculation) This code was moved to occ_fun.c. The code can also : /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.^^warning : ^./common.h./common.h'/*' within block comment [-Wcomment] ::132125/*::./common.h11 :::^ 150warningwarning: :: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment]/* orthogonalization. Now, if near-linear dependencies in the basis are found,1 : /*^warning : ^'/*' within block comment [-Wcomment] ./common.h ./common.h::136133::11/* 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] :: warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]/* Direct SCF improved /* -Daniel ^ ./common.h: 129:^1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev/* ^^ ./common.h :./common.h./common.h::151134130:::111:: : warning : warningwarning'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^/* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131/* Changed the default symmetric orthogonalization to the canonical: 1^./common.h: :./common.hwarning:137: 135:'/*' within block comment [-Wcomment]:1 1:: warning: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133/* orthogonalization. Now, if near-linear dependencies in the basis are found,: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 136:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ./common.h^:134 :1: warning: ./common.h'/*' within block comment [-Wcomment]: 138/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 1^ : ./common.hwarning:137: :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] /* 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: /* 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: 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] /* 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] /* 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] /* ^/* and a whole bunch of other codes has to be fixed to work with such basis sets. ^./common.h :142:./common.h1::141 :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./common.h::142139::11:: /* Revision 1.4 1999/08/11 19:24:53 evaleev warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: 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] /* 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets./* ^^ ./common.h./common.h::141145/* Revision 1.3 1999/08/11 18:39:03 evaleev::1 1:^: warning./common.hwarning: :: '/*' within block comment [-Wcomment]146'/*' within block comment [-Wcomment]: 1 : warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:142:1: 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 1.4 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: '/*' within block comment [-Wcomment] /* ^ ./common.h:148/* Added some checks on the lowest eigenvalue of the overlap matrix.: 1^: warning./common.h: :'/*' within block comment [-Wcomment]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/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^^ ./common.h./common.h::149144:/* Revision 1.2 1999/07/24 18:13:49 crawdad:1 1^:: warningwarning./common.h: : '/*' within block comment [-Wcomment]:'/*' within block comment [-Wcomment]149 :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. /* Revision 1.3 1999/08/11 18:39:03 evaleev^ ^ ./common.h:./common.h150::1461/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.:: 1 ^warning: : '/*' within block comment [-Wcomment]./common.h warning:: 150'/*' within block comment [-Wcomment]: 1: /* -Danielwarning : ^'/*' within block comment [-Wcomment] ./common.h:151:1: warning: '/*' within block comment [-Wcomment]/* -Daniel ^ /*./common.h :^151 :1: warning: '/*' within block comment [-Wcomment] /* ^ /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 195 warnings generated. 217 warnings generated. 139 warnings generated. 184 warnings generated. 140 warnings generated. 154 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 cscf.cc:6:1: warning: '/*' within block comment [-Wcomment] /*************************************************************************/ ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/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 cleanup.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.31 2005/11/10 16:37:50 evaleev ^ cleanup.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Added CHECK_MO_ORTHONORMALITY input keyword. Useful for debugging. ^ cleanup.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.30 2004/08/12 19:13:32 crawdad ^ cleanup.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Corrected computation of for UHF references. The equations were ^ cleanup.cc:14:1: warning: '/*' within block comment [-Wcomment] /* coded correctly, but variable types screwed up results for doublets, ^ cleanup.cc:15:1: warning: '/*' within block comment [-Wcomment] /* quartets, etc. -TDC ^ cleanup.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.29 2004/05/03 04:32:40 crawdad ^ cleanup.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ cleanup.cc:19:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ cleanup.cc:20:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ cleanup.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.28.4.1 2004/04/01 22:04:49 evaleev ^ cleanup.cc:24:1: warning: '/*' within block comment [-Wcomment] /* A critical bug: lagrangian was not written out to chkpt file correctly ^ cleanup.cc:25:1: warning: '/*' within block comment [-Wcomment] /* thanks to missing symblk offsets in computing MO indices. ROHF HF gradients ^ cleanup.cc:26:1: warning: '/*' within block comment [-Wcomment] /* now work correctly. ^ cleanup.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.28 2003/08/17 22:57:37 crawdad ^ cleanup.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ cleanup.cc:30:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ cleanup.cc:31:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ cleanup.cc:32:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.27 2003/08/09 17:39:56 crawdad ^ cleanup.cc:35:1: warning: '/*' within block comment [-Wcomment] /* I added the ability to determine frozen core orbitals for UHF references to ^ cleanup.cc:36:1: warning: '/*' within block comment [-Wcomment] /* cleanup.c. I also commented out ip_cwk_clear and ip_cwk_add calls in ^ cleanup.cc:37:1: warning: '/*' within block comment [-Wcomment] /* cleanup.c, guess.c, scf_input.c and scf_iter_2.c. These calls were (1) poor ^ cleanup.cc:38:1: warning: '/*' within block comment [-Wcomment] /* design and (2) interfering with default ip_tree behavior needed to simplify ^ cleanup.cc:39:1: warning: '/*' within block comment [-Wcomment] /* the format of input.dat. ^ cleanup.cc:40:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.26 2003/05/19 22:26:26 crawdad ^ cleanup.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Added phase corrections for UHF orbitals. ^ cleanup.cc:44:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.25 2003/05/06 20:47:22 evaleev ^ cleanup.cc:47:1: warning: '/*' within block comment [-Wcomment] /* CSCF can now find frzvpi from the eigenvalues. ^ cleanup.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.24 2003/05/02 15:39:23 evaleev ^ cleanup.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Added ability to figure out the number of frozen doubly occupied orbitals in each irrep. ^ cleanup.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.23 2003/04/14 17:25:47 sherrill ^ cleanup.cc:53:1: warning: '/*' within block comment [-Wcomment] g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* Change "total energy" to "SCF total energy" to make more explicit for ^ cleanup.cc:54:1: warning: '/*' within block comment [-Wcomment] /* new users. Yeah, this will probably break some test case perl scripts ^ cleanup.cc:55:1: warning: '/*' within block comment [-Wcomment] /* temporarily :) ^ cleanup.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.22 2002/12/22 17:01:14 evaleev ^ cleanup.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ cleanup.cc:59:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.21 2002/12/06 20:39:08 evaleev ^ cleanup.cc:61:1: warning: '/*' within block comment [-Wcomment] dmat_2.cc:9:1:/* Write total SCF energy as reference energy as well. warning^: '/*' within block comment [-Wcomment] 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 ^ /* Revision 1.2 1999/08/17 19:04:14 evaleev cleanup.cc^: 64:1: warning: '/*' within block comment [-Wcomment] 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] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ cleanup.cc:65:1: 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] /* necessary. This is new for the PSI3 execution driver./* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ dmat_2.cc:13cleanup.cc:1::66 warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:67:1: warning: '/*' within block comment [-Wcomment] /* ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is nocleanup.cc ^: 68dmat_2.cc::114::1: warningwarning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* Revision 1.19 2002/11/24 22:52:17 crawdad ^ /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ cleanup.cc:dmat_2.cc69::15:11:: warning: warning'/*' within block comment [-Wcomment]: '/*' 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] /* 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] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ /*dmat_2.cc :^17 :1: warningcleanup.cc: '/*' within block comment [-Wcomment]: 72:1/*: ^warning : dmat_2.cc'/*' within block comment [-Wcomment]: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] /* Revision 1.18.2.4 2002/11/23 21:54:45 crawdad ^ cleanup.cc:73:1: 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 ^ /* Removal of mxcoef stuff for chkpt runs. ^ cleanup.cc:74:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.3 2002/11/23 19:35:14 sherrill ^ cleanup.cc:77:1: warning: '/*' within block comment [-Wcomment] /* re-institute writing scf vector to file30 if !USE_LIBCHKPT ^ cleanup.cc:78:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.2 2002/10/01 22:16:28 sherrill ^ cleanup.cc:80:1: warning: '/*' within block comment [-Wcomment] /* Fix a few minor libchkpt/libfile30 things (one define condition was ^ cleanup.cc:81:1: warning: '/*' within block comment [-Wcomment] /* backwards), turn off libfile30 unless we're really using it, and ^ cleanup.cc:82:1: warning: '/*' within block comment [-Wcomment] /* clean up a stupid mistake for the orthog_only option ---CDS ^ cleanup.cc:83:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:84:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18.2.1 2002/07/29 23:08:30 evaleev ^ cleanup.cc:85:1: warning: '/*' within block comment [-Wcomment] /* A major set of changes designed to convert all psi modules to use libchkpt. ^ cleanup.cc:86:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.18 2002/05/30 20:16:49 crawdad ^ cleanup.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Accidentally left dmalloc calls in place. Fixed. ^ cleanup.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:90:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:91:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.17 2002/05/30 12:57:08 crawdad ^ cleanup.cc:92:1: warning: '/*' within block comment [-Wcomment] /* Buf fix. psio_done() was called before chkpt_close(). ^ cleanup.cc:93:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:94:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:95:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2002/05/07 22:40:56 sherrill ^ cleanup.cc:96:1: warning: '/*' within block comment [-Wcomment] /* Fix missing s=&scf_info[k] in UHF case for evals, fix missing bracket ^ cleanup.cc:97:1: warning: '/*' within block comment [-Wcomment] /* in RHF case. ^ cleanup.cc:98:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:99:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2002/04/28 04:34:10 crawdad ^ cleanup.cc:100:1: warning: '/*' within block comment [-Wcomment] /* Finshed initial additions for mirroring old file30 with new PSIF_CHKPT. I ^ cleanup.cc:101:1: warning: '/*' within block comment [-Wcomment] /* believe that everything cscf wrote to file30 is also written to PSIF_CHKPT. ^ cleanup.cc:102:1: warning: '/*' within block comment [-Wcomment] /* Now ready to start converting other codes to libchkpt. ^ cleanup.cc:103:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:104:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:105:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/04/27 22:28:48 crawdad ^ cleanup.cc:106:1: warning: '/*' within block comment [-Wcomment] /* More changes to cleanup in preparation for libchkpt conversion. ^ cleanup.cc:107:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:108:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/04/27 18:33:20 crawdad ^ cleanup.cc:110:1: warning: '/*' within block comment [-Wcomment] /* Working on changes for new libchkpt code. Current version does no reading ^ cleanup.cc:111:1: warning: '/*' within block comment [-Wcomment] /* from chkpt yet. ^ cleanup.cc:112:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:113:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/03/25 03:16:51 sherrill ^ cleanup.cc:115:1: warning: '/*' within block comment [-Wcomment] /* Changed name of mxcoef keyword to Mxcoef ^ cleanup.cc:116:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:117:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 03:05:45 crawdad ^ cleanup.cc:118:1: warning: '/*' within block comment [-Wcomment] /* More additions for new chkpoint file. ^ cleanup.cc:119:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:120:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:121:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2002/03/25 02:17:36 janssen ^ cleanup.cc:122:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ cleanup.cc:123:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/03/25 01:07:59 crawdad ^ cleanup.cc:125:1: warning: '/*' within block comment [-Wcomment] /* Some changes to cleanup et al. to write SCF-generated data to both old ^ cleanup.cc:126:1: warning: '/*' within block comment [-Wcomment] /* file30 and new chkpt. ^ cleanup.cc:127:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:128:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:129:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/03/25 00:02:00 sherrill ^ cleanup.cc:130:1: warning: '/*' within block comment [-Wcomment] /* Add libpsio ^ cleanup.cc:131:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:132:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/01/04 18:03:24 crawdad ^ cleanup.cc:133:1: warning: '/*' within block comment [-Wcomment] /* Minor change to set phase_check flag to true when starting from a core ^ cleanup.cc:134:1: warning: '/*' within block comment [-Wcomment] /* guess. This is to allow correlated calculations that might have stopped ^ cleanup.cc:135:1: warning: '/*' within block comment [-Wcomment] /* due to slow convergence to restart. ^ cleanup.cc:136:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ cleanup.cc:137:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:138:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2001/06/29 20:39:27 evaleev ^ cleanup.cc:139:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ cleanup.cc:140:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:141:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2001/05/31 01:12:25 sherrill ^ cleanup.cc:142:1: warning: '/*' within block comment [-Wcomment] /* fix up printing orbital eigenvalues, now does TCSCF too! ^ cleanup.cc:143:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:144:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2001/04/11 19:31:46 sherrill ^ cleanup.cc:145:1: warning: '/*' within block comment [-Wcomment] /* I removed printing all MO's by default, since this gets pretty big ^ cleanup.cc:146:1: warning: '/*' within block comment [-Wcomment] /* and useless for many of the molecules of interest today. I added ^ cleanup.cc:147:1: warning: '/*' within block comment [-Wcomment] /* a nice subroutine to print out orbital eigenvalues. It seems ^ cleanup.cc:148:1: warning: '/*' within block comment [-Wcomment] /* to work for RHF/ROHF/UHF but is probably broken for TCSCF, which ^ cleanup.cc:149:1: warning: '/*' within block comment [-Wcomment] /* I'll try to check later. ^ cleanup.cc:150:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:151:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:19 evaleev ^ cleanup.cc:152:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new ^ cleanup.cc:153:1: warning: '/*' within block comment [-Wcomment] /* "Mo-projection-capable" INPUT. ^ cleanup.cc:154:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:155:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/08/23 17:15:15 sbrown ^ cleanup.cc:156:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ cleanup.cc:157:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ cleanup.cc:158:1: warning: '/*' within block comment [-Wcomment] /* density. ^ cleanup.cc:159:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:160:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:28 evaleev ^ cleanup.cc:161:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ cleanup.cc:162:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:163:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/11 21:04:36 evaleev ^ cleanup.cc:164:1: warning: '/*' within block comment [-Wcomment] /* A very minor fix. ^ cleanup.cc:165:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:185:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/10/22 19:47:17 evaleev ^ cleanup.cc:186:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ cleanup.cc:187:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:188:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/10/11 17:03:17 evaleev ^ cleanup.cc:189:1: warning: '/*' within block comment [-Wcomment] /* Modified the location of nmo in mconst array in file 30. ^ cleanup.cc:190:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:191:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/19 14:44:16 evaleev ^ cleanup.cc:192:1: warning: '/*' within block comment [-Wcomment] /* Tiny fix in cleanup(). ^ cleanup.cc:193:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:194:1: warning: '/*' within block comment [-Wcomment] diis.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.2 2004/04/21 15:45:07 evaleev ^ diis.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ diis.cc:14:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ diis.cc:15:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ diis.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1.12.1 2004/04/06 21:29:05 crawdad ^ diis.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ diis.cc:19:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ diis.cc:20:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ diis.cc:21:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ diis.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ diis.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ diis.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 23:55:55 localpsi ^ diis.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ diis.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ diis.cc:30:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ diis.cc:31:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:32:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ diis.cc:33:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ diis.cc:34:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ diis.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ diis.cc:36:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ diis.cc:37:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:38:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ diis.cc:39:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ diis.cc:40:1: warning: '/*' within block comment [-Wcomment] formg2.cc:9:1: 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] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formg2.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formg2.cc:11:1: warning: /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet'/*' within block comment [-Wcomment] ^ /*diis.cc :^42 :formg2.cc1:: 12warning:: 1'/*' within block comment [-Wcomment] : warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formg2.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ diis.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formg2.cc:14:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formg2.cc:15:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.2 1999/08/17 19:04:13 evaleev ^ diis.cc:46:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be/* Changed the default symmetric orthogonalization to the canonical ^ ^ diis.cc:formg2.cc47::161::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^/* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formg2.cc:diis.cc17::481::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some./* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ^ diis.cc:49formg2.cc::118:: 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 ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT diis.cc^: 50:1: warningformg2.cc: :'/*' within block comment [-Wcomment]19 :1: warning: '/*' within block comment [-Wcomment] dmat.cc/* longer a square matrix. Had to rework some routines in libfile30, and add some./* and a whole bunch of other codes has to be fixed to work with such basis sets. ^^ : diis.cc:51:9formg2.cc1:::1 20:warning: 1: :warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]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 ^ /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT formg2.cc^: /* Revision 1.7 2000/12/05 19:40:03 sbrown22 :^diis.cc 1::52 :warning1: :dmat.cc '/*' within block comment [-Wcomment]:warning 10: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS./* Added Unrestricted Kohn-Sham DFT. ^^ formg2.ccdmat.cc::2311::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ /* -Ed/* and a whole bunch of other codes has to be fixed to work with such basis sets. dmat.cc^^ : 12:1diis.cc:: warning53: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/10 18:03:30 sbrown ^ dmat.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ diis.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ dmat.cc:14:1/* Added a version of CSCF that can work with CINTS.: ^warning : '/*' within block comment [-Wcomment] diis.cc:56:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* calculations. Only done for the RHF case. ^ dmat.cc:15:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/06 20:04:01 sbrown ^ dmat.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Added capabilities to send the eigenvector to cints for DFT ^ dmat.cc:18:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ dmat.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/26 19:04:09 sbrown ^ dmat.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Added DFT capapbilities to interface with cints using direct scf ^ dmat.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/22 22:14:59 evaleev ^ dmat.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ dmat.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/02 13:32:15 kenny ^ dmat.cc:27:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ dmat.cc:30:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ dmat.cc:31:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ dmat.cc:32:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ dmat.cc:33:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ dmat.cc:34:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ dmat.cc:35:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ dmat.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ dmat.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ dmat.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/17 19:40:45 evaleev ^ dmat.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Made all the adjustments necessary to have direct UHF working. Still doesn't work though.. ^ dmat.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/02 23:23:42 evaleev ^ dmat.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Commented out a line in dmat.. ^ dmat.cc:45:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:46:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ dmat.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ dmat.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ dmat.cc:50:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ dmat.cc:51:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ dmat.cc:53:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ dmat.cc:54:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ dmat.cc:55:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ dmat.cc:56:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ dmat.cc:57:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ dmat.cc:58:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ dmat.cc:59:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ dmat.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ dmat.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev ^ dmat.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ dmat.cc:63:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ dmat.cc:64:1: warning: '/*' within block comment [-Wcomment] /* ^ 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 ^ errchk.ccecalc.cc:15::1: 9warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases/* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^^ ecalc.cc:16:1errchk.cc:: warning10: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ errchk.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ errchk.cc:12:1: warning: '/*' within block comment [-Wcomment] /* 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/* Revision 1.2 1999/08/17 19:04:14 evaleev: 19^: 1: errchk.ccwarning:: 13'/*' within block comment [-Wcomment]: 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] /* Changed the default symmetric orthogonalization to the canonical ^ errchk.cc:14:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ errchk.cc:15:1: 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] /*/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ecalc.ccerrchk.cc::2416::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.8 2001/01/04 14:13:35 sbrown ^ ecalc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ errchk.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ecalc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ /* assigned to something else so I changed all references of it to scf_conv. errchk.cc^: 18:1:ecalc.cc :warning27: :'/*' within block comment [-Wcomment]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: /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT'/*' within block comment [-Wcomment] ^ errchk.cc:19:1: 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] /* 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/* Revision 1.6 2000/09/02 20:48:51 evaleev: ^warning : '/*' within block comment [-Wcomment] ecalc.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ errchk.cc:22:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Added a version of CSCF that can work with CINTS. ^ errchk.cc:23:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* 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] findit.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. 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]/* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ /* ^ findit.ccecalc.cc::1245::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit.cc:13:1: warning: /* Revision 1.2 2000/06/02 13:32:16 kenny'/*' within block comment [-Wcomment] ^ /*ecalc.cc :^46 :1:findit.cc :warning14: :'/*' within block comment [-Wcomment]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] /* Revision 1.3 1999/08/17 19:04:14 evaleev ^ findit.cc/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of: 15^: 1: ecalc.ccwarning:: 50'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^^ ecalc.ccfindit.cc::5116::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found,/* but avoids problems when accuracy is switched and we have to wipe out density ^^ findit.ccecalc.cc::1752::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ecalc.ccfindit.cc::5318::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ecalc.cc:54:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ecalc.cc/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no: 55^: 1: findit.ccwarning:: 19'/*' within block comment [-Wcomment]: 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ findit.cc:20:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ findit.cc:21/* Revision 1.3 1999/11/02 23:55:56 localpsi: 1^: warning: ecalc.cc'/*' within block comment [-Wcomment]: 60:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^/* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ecalc.cc:findit.cc61::221::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /*/* ^^ ecalc.ccfindit.cc::6223::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:51 crawdad ^ findit.cc:24:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ecalc.cc:63:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.^ ^ ecalc.cc:findit.cc64::251::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:65:1/* -Daniel: ^warning : '/*' within block comment [-Wcomment]findit.cc :26:1: warning: '/*' within block comment [-Wcomment] /* ^ /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ecalc.cc:66:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ecalc.cc:67:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ecalc.cc:68:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ecalc.cc:69:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ecalc.cc:70:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:71:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ecalc.cc:72:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ecalc.cc:73:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ecalc.cc:74:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ecalc.cc:75:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ecalc.cc:76:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ecalc.cc:77:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:78:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:14 evaleev ^ ecalc.cc:79:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ecalc.cc:80:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ecalc.cc:81:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ecalc.cc:82:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ecalc.cc:83:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ecalc.cc:84:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ecalc.cc:85:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ecalc.cc:86:1: warning: '/*' within block comment [-Wcomment] /* ^ ecalc.cc:87:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ ecalc.cc:88:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ ecalc.cc:89:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ formgc.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:30 evaleev ^ formgc.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ formgc.cc:11:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/10/22 19:47:18 evaleev ^ formgc.cc:13:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ formgc.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:15 evaleev ^ formgc.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ formgc.cc:17:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ formgc.cc:18:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ formgc.cc:19:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ formgc.cc:20:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ formgc.cc:21:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ formgc.cc:22:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ formgc.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ formgc.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:26 evaleev ^ formgc.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ formgc.cc:26:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* Revision 1.2 1999/08/17 19:04:13 evaleev ^ cleanup.ccformgo.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] 195:/* 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] 1:/* 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] warning/* 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'/*' within block comment [-Wcomment] ^ 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/* Changed the default symmetric orthogonalization to the canonical ^ 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] cleanup.cc/* 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 canonical196 ^ 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] 1/* 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] warning/* longer a square matrix. Had to rework some routines in libfile30, and add some.: ^ formgo.cc:40:1: warning: '/*' within block comment [-Wcomment] '/*' 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 ^ 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found,/* 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] cleanup.cc/* 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] :197/* longer a square matrix. Had to rework some routines in libfile30, and add some.: ^ gprgid.cc:15:1: warning: '/*' within block comment [-Wcomment] 1/* 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.warning ^ gprgid.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ gprgid.cc:18:1: warning: '/*' within block comment [-Wcomment] : '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^/* 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 ^ 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 ^ 15 warnings generated. 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 */ ^ 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] 12 warnings generated. /* 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 ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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 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] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: 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: In file included from '/*' within block comment [-Wcomment] cscf.cc/*: ^ 171./common.h: :16:1./common.h: :warning: 10'/*' within block comment [-Wcomment] :1/* wavefunctions are different, it will guess again.: ^ warning: ./common.h'/*' within block comment [-Wcomment]: 107:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* ^^ ./common.h:17:./common.h1::108 warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: 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 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: 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] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h/* when linear dependencies are present.: ^12 :1./common.h::20: 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^: 21:1: warning: ./common.h'/*' within block comment [-Wcomment]: 110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning/* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad: '/*' within block comment [-Wcomment]^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.1 ^ : ./common.h:warning23:: 1:'/*' 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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. /* correctly beccause of changes in mid-March 2004 to optking.^ ^./common.h: 25:1: warning./common.h: '/*' within block comment [-Wcomment]: 14:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV/* other refrences have been added for UHF. ^ ^./common.h :/* -TDC26:./common.h :1113:^: 1warning:: ./common.h'/*' within block comment [-Wcomment] :warning 15: :/*1'/*' within block comment [-Wcomment] ^: ./common.hwarning:/*27: :'/*' within block comment [-Wcomment]^ 1 : warning: ./common.h/*'/*' within block comment [-Wcomment]: 114^: 1: ./common.hwarning:: 16'/*' within block comment [-Wcomment]: 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] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev/* Removing libfile30 from the repository. I believe that all code reference ^^ ./common.h:29:1./common.h: :warning: 17'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: 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:/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in32: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h/*: 18^ :./common.h1::33/* map) This entailed adding a pointer array right after the header in the SCF: 1warning^: : '/*' within block comment [-Wcomment]warning: ./common.h'/*' within block comment [-Wcomment]: 116:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:/* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. 1^ : ./common.h:warning35: :/* section of file30 that pointed to all of the data for the SCF caclulation.'/*' within block comment [-Wcomment]1 :^ warning : '/*' within block comment [-Wcomment] ./common.h/*: 117^: 1./common.h:: 36warning:1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37/*: 1:^ warning : '/*' within block comment [-Wcomment] ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk./* Functions were added to libfile30 to account for this and they are ^ ^./common.h :38:1: ./common.hwarning:: '/*' within block comment [-Wcomment]118 :1: warning/* -TDC: ^'/*' within block comment [-Wcomment] ./common.h:39:1: /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdadwarning: '/*' within block comment [-Wcomment] ^ /* ^ ./common.h./common.h::4022:1::1 warning:: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /*/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^^ ./common.h:41./common.h:1::120 :warning: 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]/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ /* -TDC ^./common.h :./common.h23:43::11: :warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment]/* ^ ./common.h:44:1: 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 1.12.2.1 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/* The backtransformation of the DIIS error vectors to the AO basis was not:1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:24/* -TDC :^ 1./common.h:: 47warning:1: :'/*' within block comment [-Wcomment] warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning/* guessing code. The code no longer uses OPENTYPE to specify the type of: '/*' within block comment [-Wcomment] ^ ./common.h:122:1: warning/* mathematically right.: '/*' within block comment [-Wcomment] ^ ./common.h:25:/* Revision 1.12 2002/04/03 02:06:01 janssen1 :^ warning./common.h:: 49:'/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: 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:/* 27^ :1./common.h:/* occupation. The keword REFERENCE and MULTP can now be used to indicate any:51 :warning^: 1 :'/*' within block comment [-Wcomment] warning./common.h :: 123'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1/* libciomr.h -> libciomr/libciomr.h: ^ warning: ./common.h:'/*' within block comment [-Wcomment]53: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: /* Revision 1.10 2001/06/29 20:39:27 evaleevwarning ^: '/*' within block comment [-Wcomment]./common.h :55:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h/* Modified cscf to use libpsio to store supermatrix files.: ^29 :./common.h1::56: 1:warning warning: : '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1/* Revision 1.9 2001/01/04 14:13:34 sbrown: ^ warning: ./common.h:'/*' within block comment [-Wcomment]58 :1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons./* passes all test cases on my systems. ^^ ./common.h./common.h:/* assigned to something else so I changed all references of it to scf_conv.126 :^:131: : 1./common.hwarning::: 60'/*' within block comment [-Wcomment] :warning1:: '/*' within block comment [-Wcomment]/* warning : ^'/*' within block comment [-Wcomment] /*./common.h :/* -TDC^ 127 ^: ./common.h1::61./common.h ::warning1: 32'/*' within block comment [-Wcomment]:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: 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 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:/* Added Unrestricted Kohn-Sham DFT.1 :^ warning./common.h: :'/*' within block comment [-Wcomment]63 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev /* ^^ ./common.h:64:./common.h1::34 :warning: 1'/*' within block comment [-Wcomment] :/* Direct SCF improved warning^: '/*' within block comment [-Wcomment] ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev /*^ ^./common.h :65:1:./common.h :warning: 130'/*' 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:66:/* Revision 1.6 1999/10/22 19:47:17 evaleev1 /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.^: warning^: ./common.h '/*' within block comment [-Wcomment]: 131./common.h::/*135 ::^ 1 warning./common.h:: : '/*' within block comment [-Wcomment]67warning :: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). /* Revision 1.13 2002/11/24 22:52:17 crawdad^ ^ ./common.h:./common.h/* Added portions to separate out the correlation and exchange energy at the: 132^: 371./common.h:::1 69warning:: 1::'/*' within block comment [-Wcomment] warning: warning'/*' within block comment [-Wcomment]/*: '/*' within block comment [-Wcomment]^ ./common.h:133:1: 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. ^ /* Merging the gbye-file30 branch into the main trunk../common.h :71^: 1/* Revision 1.5 1999/08/17 19:04:13 evaleev: ./common.hwarning^: : 38'/*' within block comment [-Wcomment] :./common.h/*:1134: :^1 warning:: ./common.hwarning'/*' within block comment [-Wcomment]:: 72 '/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^/* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h./common.h::7340::11: :warning: '/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: /* Enabling cscf to send over just the occupied SCF eigenvector for DFTwarning : ^ '/*' within block comment [-Wcomment] ./common.h:74:1: 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] /* 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] /* Removal of mxcoef stuff for chkpt runs. ^ /* Revision 1.4 2000/06/22 22:14:58 evaleev./common.h :^ 42:./common.h1:77:: 1/* orthogonalization. Now, if near-linear dependencies in the basis are found,warning:: '/*' within block comment [-Wcomment]warning ^: '/*' within block comment [-Wcomment] ./common.h:136:/* -TDC1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in 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:/* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad79: 1:^/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be warning^: '/*' within block comment [-Wcomment]./common.h :./common.h45::1371::1 : warningwarning: : '/*' 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:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global/* -TDC ^ ^ ./common.h:83:./common.h1::/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no47 ^:warning 1: :'/*' within block comment [-Wcomment]./common.h :warning: 138'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment] ^ ./common.h:48:1: 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 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:/* attempted since it doesn't work.1 ^: ./common.hwarning:: 88'/*' within block comment [-Wcomment]: 1: /* Revision 1.11 2002/03/25 02:51:57 janssenwarning: '/*' within block comment [-Wcomment]^ ./common.h:52:1/* --Joe Kenny: ^warning : ./common.h'/*' within block comment [-Wcomment]: 89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h /* Revision 1.2 2000/03/28 15:45:31 evaleev^ ^ ./common.h:./common.h91::1:53 warning:: '/*' 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] ./common.h:/*141 :^1 : warning./common.h/* Increased the MAX_BASIS and MAXIOFF to 4096: : 54^'/*' within block comment [-Wcomment]: 1 ./common.h:: 92warning/*:: '/*' within block comment [-Wcomment]1 ^: warning: '/*' within block comment [-Wcomment] ./common.h:/*142 :^1 : ./common.hwarning:: 96:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ /* Revision 1.10 1999/11/11 21:15:13 localpsi ./common.h^ :./common.h55:97::11: :warning: '/*' 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] /* 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] /* 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] /* 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./common.h:: warning144: :'/*' within block comment [-Wcomment]/* Revision 1.9 2001/01/04 14:13:34 sbrown1 :^/* warning^: ./common.h./common.h'/*' within block comment [-Wcomment]:: 58102::1:/*1 :warning^ : '/*' within block comment [-Wcomment]warning : ./common.h'/*' within block comment [-Wcomment]: 145:1: 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 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix: ^1 : ./common.hwarning:: 104/* Fixed the problem with iconv: The new versions of linux had iconv already'/*' within block comment [-Wcomment]: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:59:1: 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. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^/* assigned to something else so I changed all references of it to scf_conv. /* everything works. Also if you specify no DOCC and SOCC and restart, if the^./common.h : ^148 :./common.h1./common.h:::106 :60warning1:: :1'/*' within block comment [-Wcomment]: warning: warning'/*' within block comment [-Wcomment] : '/*' 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: /* Revision 1.2 1999/07/24 18:13:49 crawdad'/*' within block comment [-Wcomment] ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h/* Revision 1.8 1999/11/02 23:55:55 localpsi: ^62 :./common.h1::109 :1warning:: warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^/* Added Unrestricted Kohn-Sham DFT. ./common.h^:110 :1: warning: ./common.h'/*' within block comment [-Wcomment] :/* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict.63/* : 1^^ :./common.h./common.h ::warning111: :150'/*' within block comment [-Wcomment]1:: 1 :warning /*warning : : '/*' within block comment [-Wcomment]^ '/*' within block comment [-Wcomment] ./common.h:64:1: warning: /* -Daniel'/*' within block comment [-Wcomment] ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning/* other refrences have been added for UHF.: '/*' within block comment [-Wcomment]^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' 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] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:/* map) This entailed adding a pointer array right after the header in the SCF1 ^: warning./common.h:: 116:'/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: 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 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: 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] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: /* 3. Updated and fixed all of the problems associated with my previouswarning ^: '/*' within block comment [-Wcomment]./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] /* 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 ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* 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 1.5 2000/07/10 18:03:30 sbrown ^/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h./common.h::12573:1:: 1warning: :'/*' 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:127:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h./common.h::74128::1:1 warning:: '/*' 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: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ /* Revision 1.6 1999/10/22 19:47:17 evaleev./common.h ^: 75./common.h::1311::1 :warning warning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: 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 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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 ^ ./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] /* Modifications for KS DFT. Reading in 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:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no 1^ : ./common.hwarning:: 138:'/*' within block comment [-Wcomment]1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. /* Revision 1.3 2000/06/02 13:32:14 kenny^ ^./common.h :139:1: ./common.hwarning:: 80'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: 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] /* 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 dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: /* Revision 1.4 1999/08/11 19:24:53 evaleevwarning ^: '/*' within block comment [-Wcomment]./common.h :143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: /* 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 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /*/* but avoids problems when accuracy is switched and we have to wipe out density ^ ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11.4.1 2004/04/06 21:29:05 crawdad ^ init_scf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ init_scf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ init_scf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ init_scf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ init_scf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2003/08/17 22:57:37 crawdad ^ init_scf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ init_scf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ init_scf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ init_scf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2003/04/10 20:36:01 crawdad ^ init_scf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Modifications to cscf to account for *very* large cases. Mainly converted ^ init_scf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* terms to unsigned ints and more carefully computed pk-block sizes to avoid ^ init_scf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* overflows. ^ init_scf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2002/11/24 22:52:17 crawdad ^ init_scf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ init_scf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8.2.1 2002/07/29 23:08:30 evaleev ^ init_scf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* A major set of changes designed to convert all psi modules to use libchkpt. ^ init_scf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2002/05/15 02:29:14 sherrill ^ init_scf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Read from checkpoint ^ init_scf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2002/04/03 02:06:01 janssen ^ init_scf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ init_scf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2002/03/24 18:31:19 crawdad ^ init_scf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* NOW it works. ^ init_scf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/03/24 18:30:08 crawdad ^ init_scf.cc:48:1: warning: '/*' within block comment [-Wcomment] /* Beginning mods for libpsio-based file30. Current version works. ^ init_scf.cc:49:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:50:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/24 17:28:14 crawdad ^ init_scf.cc:52:1: warning: '/*' within block comment [-Wcomment] /* Minor modifications in preparation for conversion to libpsio-based file30. ^ init_scf.cc:53:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ init_scf.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:55:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/10/13 19:51:21 evaleev ^ init_scf.cc:56:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ init_scf.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev ^ init_scf.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ init_scf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ init_scf.cc:62:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ init_scf.cc:63:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/11 16:00:38 localpsi ^ init_scf.cc:65:1: warning: '/*' within block comment [-Wcomment] /* Fixed minor bug in occupations. STB (11/11/99) ^ init_scf.cc:66:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/11/04 19:24:29 localpsi ^ init_scf.cc:68:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ init_scf.cc:69:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ init_scf.cc:70:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ init_scf.cc:71:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ init_scf.cc:72:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:73:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/11/02 18:10:13 evaleev ^ init_scf.cc:74:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ init_scf.cc:75:1In file included from : warningdft_inputs.cc: :'/*' within block comment [-Wcomment] 7: ./common.h:/*10 :^1 : warninginit_scf.cc: :76'/*' within block comment [-Wcomment]: 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] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ init_scf.cc:78:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ init_scf.cc:79:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ./common.h^: 13:1:init_scf.cc :warning80: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no1 : ^warning : '/*' within block comment [-Wcomment] init_scf.cc:81:1: warning: /* -TDC'/*' within block comment [-Wcomment] ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev init_scf.cc^: 82:1: ./common.hwarning:: 17'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT/* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^^ ./common.h:18init_scf.cc::183:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^./common.h :19:1: init_scf.ccwarning:: 84'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:85:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.2 1999/08/11 19:24:53 evaleev ./common.h^: 21:1: init_scf.ccwarning:: '/*' within block comment [-Wcomment]86 :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. ^ init_scf.cc:87:1: warning: '/*' within block comment [-Wcomment] /* ^ init_scf.cc:88:1: /* 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 1.1.1.1 1999/04/12 16:59:27 evaleev ^ init_scf.cc:89:1: 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] /* Added a version of CSCF that can work with CINTS. ^ init_scf.cc:90:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ /* -Ed ./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] In file included from formg2.cc:28: ./common.h:10:1: 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 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: 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] /* 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 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run/* Fixed the problem with iconv: The new versions of linux had iconv already ^^ ./common.h./common.h::5913::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h/* assigned to something else so I changed all references of it to scf_conv.: 14^: 1: warning: '/*' within block comment [-Wcomment]./common.h :60:1: warning: '/*' within block comment [-Wcomment]/* -TDC ^ /*./common.h :^15 :1:./common.h :warning61: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: 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 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18/* Revision 1.7 2000/10/13 19:51:19 evaleev: 1^: warning./common.h: :'/*' within block comment [-Wcomment]65 :1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: 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:/* when linear dependencies are present.67 :^1 : warning: ./common.h'/*' within block comment [-Wcomment]: 20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: 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] /* The backtransformation of the DIIS error vectors to the AO basis was not/* ^^ ./common.h:72./common.h::124:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: /* Revision 1.5 2000/07/10 18:03:30 sbrownwarning : ^'/*' within block comment [-Wcomment] ./common.h:73:1: 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] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1/* Revision 1.15 2003/08/17 22:57:37 crawdad: ^warning : '/*' within block comment [-Wcomment] ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* 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] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).:33 :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 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: 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] /* 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] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: 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./* but avoids problems when accuracy is switched and we have to wipe out density ^ ^ ./common.h:42./common.h::186:: 1warning:: '/*' 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] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: 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] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ /* --Joe Kenny ./common.h^: 46:./common.h1:: 89warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /*/* -TDC ^^ ./common.h./common.h::9047::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: 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] /* ^ /* Finish changes to use new include paths for libraries. ./common.h^: 96:1: ./common.hwarning:: 50'/*' within block comment [-Wcomment]: 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 ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment]/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ /* ^./common.h :98./common.h::154:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /*/* that contains my psi files. ^^ ./common.h./common.h::57101::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: 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 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: 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/* in G94 and also fixed restarting so that if you have different wavefuntions,: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:105:1: 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: /* 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] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.7 2000/10/13 19:51:19 evaleev ./common.h^: 108:1: ./common.hwarning:: 65'/*' within block comment [-Wcomment] :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways../common.h :^67 :1: ./common.hwarning:: 110'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h: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 ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./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] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: warning^: '/*' within block comment [-Wcomment] ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: 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] /* 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./* calculations. Only done for the RHF case. ^ ^ ./common.h:75:./common.h1:117:1: warning: '/*' within block comment [-Wcomment] : 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 ^ /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h./common.h::11877::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet)./* 3. Updated and fixed all of the problems associated with my previous ^ ^ ./common.h:121:1./common.h:: warning78: :'/*' within block comment [-Wcomment]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:/* guessing code. The code no longer uses OPENTYPE to specify the type of warning^: '/*' within block comment [-Wcomment] ./common.h:/*122 :^1 : ./common.hwarning:: 81'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: 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] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^^ ./common.h./common.h::124:841::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,/* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ^ ./common.h:125:./common.h1::85 :warning1: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons./* but avoids problems when accuracy is switched and we have to wipe out density ^^ ./common.h./common.h::12686::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 ^ /* matrices. Also added error message and exit if direct rohf singlet is ^./common.h :128:1./common.h:: 87warning:: 1:'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1/* attempted since it doesn't work.: ^warning : '/*' within block comment [-Wcomment] ./common.h:88/*: 1^: warning: '/*' within block comment [-Wcomment]./common.h :130:1: 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 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ /* Increased the MAX_BASIS and MAXIOFF to 4096 ^./common.h :132:1:./common.h :warning92: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ /*./common.h :^133 :1: ./common.hwarning:: 96'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ /* Revision 1.10 1999/11/11 21:15:13 localpsi./common.h :^134 :1: warning./common.h: :'/*' within block comment [-Wcomment]97 :1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1:/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) warning^: '/*' within block comment [-Wcomment] ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* 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] /* ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ./common.h^: 102:1:./common.h :warning137: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1:/* and a whole bunch of other codes has to be fixed to work with such basis sets. warning^: '/*' within block comment [-Wcomment] ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.4 1999/08/11 19:24:53 evaleev./common.h :^108 :1: ./common.hwarning:: 143'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 145:1: warning./common.h: :'/*' within block comment [-Wcomment]110 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1/* other refrences have been added for UHF.: ^warning : '/*' within block comment [-Wcomment] ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: 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 dmat.cc:72: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* 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] In file included from findit.cc:34: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: /* Revision 1.16 2004/05/03 04:32:40 crawdadwarning : ^'/*' within block comment [-Wcomment] /* ^ ./common.h:./common.h11::991::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this /* OH and in case your wondering who localpsi is, it is the superuser on my pc^ ^ ./common.h./common.h::12100::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: 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 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: 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:/* 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] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: 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/* when linear dependencies are present.: '/*' within block comment [-Wcomment]^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: In file included from '/*' within block comment [-Wcomment] ecalc.cc:94: ./common.h:10:1: 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 1.16 2004/05/03 04:32:40 crawdad /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.^ ^ ./common.h./common.h::2311::11:: warningwarning: : '/*' 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] /* The backtransformation of the DIIS error vectors to the AO basis was not /* Major mods based on merge with stable psi-3-2-1 release. Note that this^ ^ ./common.h:24./common.h::112:: 1warning:: '/*' 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]/* mathematically right. ^ /* ./common.h^: 25:1./common.h:: 114warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:/* version has not been fully tested and some scf-optn test cases do not run26 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]13 :1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:27:1: 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 1.15 2003/08/17 22:57:37 crawdad ^ /* correctly beccause of changes in mid-March 2004 to optking. ./common.h^: 28:1./common.h:: 14warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: 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] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: 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] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: /* Functions were added to libfile30 to account for this and they are'/*' within block comment [-Wcomment] ^ ./common.h:118:1/* -TDC: ^warning : '/*' within block comment [-Wcomment]./common.h :32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* AO basis, to avoid difficulties of transforming between MO and AO bases33 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]19 :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 1.14 2002/12/22 17:01:14 evaleev ^ /* when linear dependencies are present../common.h :^34 :1:./common.h :warning20: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ /* Revision 1.13 2002/11/24 22:52:17 crawdad./common.h :^23 :1:./common.h :warning37: :'/*' 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:/* Merging the gbye-file30 branch into the main trunk. warning^: '/*' within block comment [-Wcomment] ./common.h:38:/* The backtransformation of the DIIS error vectors to the AO basis was not1 :^ warning: '/*' within block comment [-Wcomment]./common.h :24:1: warning: '/*' within block comment [-Wcomment]/* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:/* mathematically right.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :25:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ /* -TDC and EFV./common.h :^124 :1./common.h:: 26warning:: 1'/*' within block comment [-Wcomment]:/* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad warning^: '/*' within block comment [-Wcomment] ./common.h:41/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 27:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1:/* ROHF calculation) This code was moved to occ_fun.c. The code can also/* Revision 1.15 2003/08/17 22:57:37 crawdad warning^: ^ '/*' within block comment [-Wcomment] ./common.h:./common.h28::1251/* -TDC:: ^warning1: '/*' within block comment [-Wcomment]: ./common.h :warning43: :1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^/* guess at any multplicity in a highspin case, provided enough electrons. /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^./common.h^ : 29:./common.h1::45 :./common.h1warning:: :126'/*' within block comment [-Wcomment] :warning 1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version /* Revision 1.7 1999/11/02 18:10:12 evaleev^ ^/* -TDC./common.h :^30 :1./common.h./common.h::47: :128warning1:: :1'/*' within block comment [-Wcomment] :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:/* passes all test cases on my systems.129 :^ 1: ./common.hwarning:: 31'/*' within block comment [-Wcomment]: 1: warning: /*'/*' within block comment [-Wcomment] ^ ./common.h:/* Revision 1.12 2002/04/03 02:06:01 janssen130 :/* -TDC^1 ^: ./common.h :./common.hwarning49:: :32'/*' within block comment [-Wcomment]1: 1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:/* Revision 1.14 2002/12/22 17:01:14 evaleev1 :^ warning: '/*' within block comment [-Wcomment]./common.h :34:1/*: ^warning : '/*' within block comment [-Wcomment]./common.h :51:1: 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 1.11 2002/03/25 02:51:57 janssen ^/* ^ ./common.h:52./common.h::1133:: 1warning:: '/*' 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] /* ^ ./common.h:36:1: warning/* libciomr.h -> libciomr/libciomr.h: '/*' within block comment [-Wcomment]^ ./common.h:53:/* Revision 1.5 1999/08/17 19:04:13 evaleev1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:134:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 54:1: 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 1.10 2001/06/29 20:39:27 evaleev ^ /* Changed the default symmetric orthogonalization to the canonical./common.h: 55^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 135/* Merging the gbye-file30 branch into the main trunk.: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h/* Modified cscf to use libpsio to store supermatrix files.: 40^: 1: ./common.hwarning:: 56'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: 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 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be./common.h :42^: 1: warning: ./common.h'/*' within block comment [-Wcomment]: 137:1: warning: '/*' within block comment [-Wcomment]/* -TDC ^ ./common.h:43:1: /* Fixed the problem with iconv: The new versions of linux had iconv alreadywarning : ^'/*' within block comment [-Wcomment] ./common.h:/*59 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]44 :1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad'/*' within block comment [-Wcomment] ^ ./common.h:45:1: 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] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment]/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139/* -TDC: 1^:/* Revision 1.8 2000/12/05 19:40:02 sbrown warning./common.h^: :'/*' within block comment [-Wcomment]47 :./common.h1::62 :warning1: :'/*' within block comment [-Wcomment] 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] /* ^ /* Revision 1.12 2002/04/03 02:06:01 janssen./common.h :/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT64^: 1 :^ ./common.hwarning:: 49'/*' within block comment [-Wcomment]: 1./common.h:: 140warning:: 1'/*' 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] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^/* and a whole bunch of other codes has to be fixed to work with such basis sets. ^./common.h :51:1: ./common.hwarning: :'/*' within block comment [-Wcomment]141 :1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: 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.h52::661::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev/* ^^ ./common.h:67./common.h::1143:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning/* Added portions to separate out the correlation and exchange energy at the: '/*' within block comment [-Wcomment]^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev/* ^^ ./common.h:57./common.h::1146:: 1warning: :'/*' within block comment [-Wcomment] 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 1.9 2001/01/04 14:13:34 sbrown ^/* density. ^ ./common.h:58./common.h::171:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* /* Added some checks on the lowest eigenvalue of the overlap matrix.^ ^./common.h :72:1:./common.h warning:: 147'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown /* Fixed the problem with iconv: The new versions of linux had iconv already^ ^ ./common.h:./common.h73::591::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h/* assigned to something else so I changed all references of it to scf_conv.: 74^: 1: ./common.hwarning:: 60'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. /* ^^ ./common.h:./common.h61::1501::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h/* -Daniel: 75^: 1: ./common.hwarning:: 151'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:/*76 :^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] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ /* Added Unrestricted Kohn-Sham DFT. ^./common.h :77:./common.h1::63 :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: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in 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/* 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 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning/* Revision 1.6 2000/08/23 17:15:16 sbrown: '/*' within block comment [-Wcomment]^ ./common.h/*: 68^: 1: ./common.hwarning:: 82'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 83:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of70 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]84 :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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:/* Revision 1.5 2000/07/10 18:03:30 sbrown1 :^ warning: '/*' within block comment [-Wcomment]./common.h :73:1: warning: '/*' within block comment [-Wcomment] In file included from formgc.cc:31: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^^ ./common.h./common.h::8674::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment]/* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ /* matrices. Also added error message and exit if direct rohf singlet is ./common.h^: 76:1./common.h:: 87warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ /* Revision 1.4 2000/06/22 22:14:58 evaleev./common.h :/* Major mods based on merge with stable psi-3-2-1 release. Note that this^88 :^1./common.h:: warning77: :'/*' within block comment [-Wcomment]1 :./common.h warning:: 12'/*' within block comment [-Wcomment]: 1: /* --Joe Kennywarning : ^'/*' within block comment [-Wcomment] ./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 ^ /* version has not been fully tested and some scf-optn test cases do not run./common.h :^91 :1: ./common.hwarning:: 13'/*' 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:/* Increased the MAX_BASIS and MAXIOFF to 409678 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]92 :1: /*warning : ^'/*' within block comment [-Wcomment] ./common.h:79/*: 1^: warning: ./common.h'/*' within block comment [-Wcomment]: 96/* 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/* Revision 1.3 2000/06/02 13:32:14 kenny: ^warning : '/*' within block comment [-Wcomment] ./common.h:80:1/*:/* Revision 1.10 1999/11/11 21:15:13 localpsi ^^warning : '/*' within block comment [-Wcomment] ./common.h./common.h::/*97 :^16 1::./common.h 1warning::81: '/*' within block comment [-Wcomment]: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: 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]/* 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/* 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of100 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]84 :1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ /* AO basis, to avoid difficulties of transforming between MO and AO bases./common.h :^102 :1:./common.h :warning19: :'/*' 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: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ /* when linear dependencies are present. ./common.h^: 103:1:./common.h :warning20: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: 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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ./common.h^: 104:1:./common.h :warning22: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^/* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:88./common.h/* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.:: 1051::^1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] ./common.h:23:1: 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ /* The backtransformation of the DIIS error vectors to the AO basis was not ./common.h^: 91:1:./common.h :warning24: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h/* mathematically right.: 107^: 1: warning./common.h: :/* Increased the MAX_BASIS and MAXIOFF to 4096'/*' within block comment [-Wcomment] 25 ^: 1/*./common.h :^: 92warning:: 1./common.h'/*' within block comment [-Wcomment]:: 108 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:/* -TDC and EFV1 :^ warning: '/*' within block comment [-Wcomment]./common.h :26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1:/* Revision 1.8 1999/11/02 23:55:55 localpsi warning^: '/*' within block comment [-Wcomment] ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* 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:/* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) warning^: '/*' within block comment [-Wcomment] ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: 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] /* to the library have also been properly removed. The current version ^ ./common.h:30:1/* other refrences have been added for UHF.: ^warning : '/*' within block comment [-Wcomment] ./common.h:113:1:/* that contains my psi files. warning^: '/*' within block comment [-Wcomment] ./common.h:101:/*1 :^ warning: ./common.h'/*' within block comment [-Wcomment]: 114:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:102:1: 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 1.9 1999/11/04 19:24:28 localpsi /*^ ^ ./common.h./common.h::10333:/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a:1 1:^: warning : warning'/*' within block comment [-Wcomment]./common.h: :'/*' within block comment [-Wcomment]115 :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] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1:/* 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] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ /* in G94 and also fixed restarting so that if you have different wavefuntions, ^./common.h :35:/* section of file30 that pointed to all of the data for the SCF caclulation../common.h 1^:: 105 ./common.h:warning1:: :117 '/*' within block comment [-Wcomment]:warning : 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 ^ /* Functions were added to libfile30 to account for this and they are./common.h /* everything works. Also if you specify no DOCC and SOCC and restart, if the:^ 37^ : 1./common.h::./common.h 118::warning1061::1: :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ /* wavefunctions are different, it will guess again. ./common.h^: 120:/* Merging the gbye-file30 branch into the main trunk.1./common.h: :warning^107: :'/*' within block comment [-Wcomment]1 : ./common.hwarning:: 38'/*' within block comment [-Wcomment]: 1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:108:1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning/* 3. Updated and fixed all of the problems associated with my previous: '/*' within block comment [-Wcomment]^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment]/* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ./common.h^: 122:1:./common.h :warning110: :'/*' within block comment [-Wcomment]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 ^ ./common.h:41:1: 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] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: 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: /* other refrences have been added for UHF.warning : ^'/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ./common.h^: 113:/*1./common.h: : 124warning:^: 1 '/*' within block comment [-Wcomment]: warning./common.h: :/*44 '/*' within block comment [-Wcomment]^: 1:./common.h :warning114: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^./common.h :45:./common.h1::125 :warning1: :'/*' within block comment [-Wcomment] /* 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] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ /* guess at any multplicity in a highspin case, provided enough electrons. ./common.h^: 47:1./common.h:: 126warning:/* map) This entailed adding a pointer array right after the header in the SCF: 1 '/*' within block comment [-Wcomment]: ^warning : '/*' within block comment [-Wcomment]./common.h/*: 116^/*: 1^: ./common.h./common.hwarning::: 48127'/*' within block comment [-Wcomment]: :11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ /* Revision 1.12 2002/04/03 02:06:01 janssen./common.h :^128 :/* section of file30 that pointed to all of the data for the SCF caclulation.1 :./common.h^ :warning./common.h49:: :117'/*' within block comment [-Wcomment]: 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] /* Finish changes to use new include paths for libraries. ^ ./common.h:/* Functions were added to libfile30 to account for this and they are50 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]118 :/* Revision 1.6 1999/10/22 19:47:17 evaleev1 :^ /*warning./common.h :: ^'/*' within block comment [-Wcomment]131 :1:./common.h :warning51: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1/* 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] /* libciomr.h -> libciomr/libciomr.h ^ /* 3. Updated and fixed all of the problems associated with my previous ./common.h^: 53:./common.h1::121 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment]/* Revision 1.5 1999/08/17 19:04:13 evaleev /*^ ^ ./common.h:./common.h134::541::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h/* Revision 1.10 2001/06/29 20:39:27 evaleev: 122^ :1: ./common.hwarning/* Changed the default symmetric orthogonalization to the canonical: :'/*' within block comment [-Wcomment]^ 55:1./common.h:: 135warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any /* Modified cscf to use libpsio to store supermatrix files.^ ^ ./common.h:123./common.h::156:: 1warning:/* orthogonalization. Now, if near-linear dependencies in the basis are found, : warning^'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]./common.h :136:1/*: ^warning : '/*' within block comment [-Wcomment] ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet /* Revision 1.9 2001/01/04 14:13:34 sbrown^ ^ ./common.h:124./common.h::158/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: : ^1 warning:: ./common.h '/*' within block comment [-Wcomment]: warning137:: 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no /* Fixed the problem with iconv: The new versions of linux had iconv already^ ^ ./common.h:138./common.h::159:: 1warning:: '/*' 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:127:1: warning: '/*' within block comment [-Wcomment]/* assigned to something else so I changed all references of it to scf_conv. ^/* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h./common.h::60139::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:61:/* 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 ^ ./common.h:129:1: warning: /* Revision 1.8 2000/12/05 19:40:02 sbrown'/*' within block comment [-Wcomment] ^ /* ./common.h^/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT : 62./common.h^: :1130::./common.h1 ::warning140 : :warning1'/*' within block comment [-Wcomment]: : '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:/* Revision 1.6 1999/10/22 19:47:17 evaleev63 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]131 :1: warning/*: '/*' 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] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^/* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:./common.h65::1321:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^/* ^ ./common.h:./common.h143::1133:: 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] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024.1 :^ warning: '/*' within block comment [-Wcomment]./common.h :144:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:67/*: /* Changed the default symmetric orthogonalization to the canonical^1 :^./common.h :warning145: ./common.h::'/*' within block comment [-Wcomment]1351 :: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:68./common.h::1146:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning/* Added portions to separate out the correlation and exchange energy at the: '/*' within block comment [-Wcomment] ^ /*./common.h :^69 :1./common.h:: 148warning:/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be1 :: ^ warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment]./common.h :137:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^^ ./common.h:./common.h138::701::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:/* 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:72:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: 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 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning/* calculations. Only done for the RHF case.: '/*' within block comment [-Wcomment]^ ./common.h:/*75 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]142 :1: warning/*: '/*' within block comment [-Wcomment]^ ./common.h:76:1: 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 1.4 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: /* Modifications for KS DFT. 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] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning/* Revision 1.3 2000/06/02 13:32:14 kenny: '/*' within block comment [-Wcomment]^ ./common.h:/*80 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]148 :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 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: 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] /* 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] /* ^ /* 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] /* ^ rdone.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2002/12/06 15:50:32 crawdad ^ rdone.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ rdone.cc:11:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ rdone.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/04/03 02:06:01 janssen ^ rdone.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ rdone.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/03/06 22:44:41 sherrill ^ rdone.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Add new keyword orthog_only = true to just orthogonalize orbitals and do ^ rdone.cc:19:1: warning: '/*' within block comment [-Wcomment] /* nothing else. ^ rdone.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/21 21:00:37 crawdad ^ rdone.cc:22:1: warning: '/*' within block comment [-Wcomment] /* I have simplified the libiwl functions iwl_rdone() and iwl_wrtone() to only ^ rdone.cc:23:1: warning: '/*' within block comment [-Wcomment] /* read and write one-electron quantities and to more explicitly use the libpsio ^ rdone.cc:24:1: warning: '/*' within block comment [-Wcomment] /* structure to allow multiple quantities in a single one-electron IWL file. ^ rdone.cc:25:1: warning: '/*' within block comment [-Wcomment] /* The frozen-core energy is no longer dealt with in these functions, but is ^ rdone.cc:26:1: warning: '/*' within block comment [-Wcomment] /* now handled in libfile30. The argument lists for these functions have ^ rdone.cc:27:1: warning: '/*' within block comment [-Wcomment] /* therefore changed quite a lot, and I've tried to correct all the PSI3 ^ rdone.cc:28:1: warning: '/*' within block comment [-Wcomment] /* codes that are affected. ^ rdone.cc:29:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdone.cc:30:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:21 evaleev ^ rdone.cc:32:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ rdone.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleev ^ rdone.cc:35:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdone.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/11/02 18:10:14 evaleev ^ rdone.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ rdone.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:16 evaleev ^ rdone.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdone.cc:42:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdone.cc:43:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdone.cc:44:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdone.cc:45:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdone.cc:46:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdone.cc:47:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdone.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdone.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdone.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdone.cc:51:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ In file included from formgo.cc:51: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] packit_c.cc:/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,12 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]85 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/12/06 15:50:32 crawdad ^ packit_c.cc:/* but avoids problems when accuracy is switched and we have to wipe out density13 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :86:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ packit_c.cc:14:1:/* 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/* necessary. This is new for the PSI3 execution driver.: 88:^1 : warning: '/*' within block comment [-Wcomment]packit_c.cc :15:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^/* -TDC ^ ./common.h:packit_c.cc89::161::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.hpackit_c.cc::9017::1:1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^/* Revision 1.2 2001/06/29 20:39:29 evaleev ^ ./common.h:packit_c.cc91::181::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92/* Modified cscf to use libpsio to store supermatrix files.: 1^: warning: '/*' within block comment [-Wcomment] packit_c.cc:19:/*1 :^ warning: '/*' within block comment [-Wcomment]./common.h :96:1: /*warning : ^'/*' within block comment [-Wcomment] packit_c.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: /* Revision 1.1.1.1 2000/02/04 22:52:31 evaleevwarning: '/*' within block comment [-Wcomment]^ 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] /* 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] /* Revision 1.5 1999/11/04 19:24:30 localpsi ^ packit_c.cc:24:1: 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]/* 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] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ packit_c.cc:26:1: warning/* Revision 1.9 1999/11/04 19:24:28 localpsi: '/*' within block comment [-Wcomment]^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ packit_c.cc:27:1: 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] /* 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] /* 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 1999/11/02 23:55:58 localpsi ^ packit_c.cc:30:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^./common.h :106:1: packit_c.ccwarning:: 31'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:32:1: 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] /* 1. Added the capability to do UHF. All of the features available with the ^ packit_c.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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] /* 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] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ packit_c.cc:37:1/* other refrences have been added for UHF.: ^warning : '/*' within block comment [-Wcomment] ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: 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] /* 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] /* Functions were added to libfile30 to account for this and they are ^ packit_c.cc:39:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1/* incorporated in this code.: ^warning : '/*' within block comment [-Wcomment] packit_c.cc:40:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:41:1: 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] /* 3. Updated and fixed all of the problems associated with my previous ^ packit_c.cc:42:1: 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] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ packit_c.cc:43:1: 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 ^ packit_c.cc:44:1: 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 ^ packit_c.cc:45:1: 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 ^ packit_c.cc:46:1: 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. ^ packit_c.cc:47:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_c.cc:48:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_c.cc:49:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ packit_c.cc:50:1: 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ packit_c.cc:51:1: 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] /* ^ /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ./common.h^: 130:1: warning: packit_c.cc'/*' within block comment [-Wcomment]: 52:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_c.cc:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ packit_c.cc:55:1: 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. ^ packit_c.cc:56:1: warning: '/*' within block comment [-Wcomment] /* ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found, packit_c.cc^: 57:1: ./common.hwarning:: 136'/*' within block comment [-Wcomment]: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: 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/* 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] /* 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 form_vec.cc:61: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ^ packit_o.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ packit_o.cc:11:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ packit_o.cc:12:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ packit_o.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2001/06/29 20:39:29 evaleev ^ packit_o.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ packit_o.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/06/22 22:15:01 evaleev ^ packit_o.cc:18:1: warning: '/*' within block comment [-Wcomment] In file included from cleanup.cc:210: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from init_scf.cc:95: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ^ ./common.h:52:1: warning: packit_o.cc'/*' within block comment [-Wcomment]: 19:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:20:1: 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 1.1.1.1 2000/02/04 22:52:31 evaleev ^ packit_o.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository /* Revision 1.10 2001/06/29 20:39:27 evaleev^ ^ packit_o.cc:22./common.h::155:: 1warning: : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^/* Revision 1.4 1999/11/02 23:55:59 localpsi ^ ./common.h:56packit_o.cc::124:: 1warning:: '/*' 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/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.: 58:^1 : warning: '/*' within block comment [-Wcomment] packit_o.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ packit_o.cc:27:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ packit_o.cc:28:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^/* ^ ./common.hpackit_o.cc::6029::11:: warningwarning: : '/*' 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 ^ ./common.h/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: 62^: 1: warning: packit_o.cc'/*' within block comment [-Wcomment]: 30:1: 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] /* map) This entailed adding a pointer array right after the header in the SCF ^ packit_o.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ packit_o.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. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ /* ^ packit_o.cc:33./common.h::167:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* incorporated in this code. ^ packit_o.cc:34:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ /* ^ ./common.h:packit_o.cc68::351::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ /* Added portions to separate out the correlation and exchange energy at the ^ packit_o.cc:36:1./common.h:: warning69: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ /* end the calculation as well as do the consistency check on the integrated ^packit_o.cc :37:1:./common.h :warning70: :'/*' within block comment [-Wcomment]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] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ packit_o.cc:38:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ packit_o.cc:39:1: 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. ^ ./common.h:75:1: warning: /* ROHF calculation) This code was moved to occ_fun.c. The code can also'/*' within block comment [-Wcomment] ^ /* packit_o.cc^: 40:1./common.h:: 76warning:: '/*' within block comment [-Wcomment]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] /* guess at any multplicity in a highspin case, provided enough electrons. ^ packit_o.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ packit_o.cc:42:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:16 evaleev ^ packit_o.cc:43:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in 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] /* Changed the default symmetric orthogonalization to the canonical ^ /* ^ packit_o.cc:44./common.h::179:: 1warning:: '/*' 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] /* ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found,./common.h :^81 :1: warning: packit_o.cc'/*' within block comment [-Wcomment]: 45:1:/* warning^: '/*' within block comment [-Wcomment] ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ packit_o.cc:46:1: warning: /* 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ packit_o.cc:47:1: 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] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ packit_o.cc:48:/* '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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ packit_o.cc:/* but avoids problems when accuracy is switched and we have to wipe out density49 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :86:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ /* matrices. Also added error message and exit if direct rohf singlet ispackit_o.cc :^50 :1: warning./common.h: :'/*' within block comment [-Wcomment] 87:1: warning/*: '/*' within block comment [-Wcomment]^ packit_o.cc:51:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1:/* Revision 1.2 1999/07/24 18:13:53 crawdad warning^: '/*' within block comment [-Wcomment] packit_o.cc:52:1: 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ packit_o.cc:/* Revision 1.2 2000/03/28 15:45:31 evaleev53 :^1 : warning: '/*' within block comment [-Wcomment]./common.h :91:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ packit_o.cc:54:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from rdone.cc:56: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from packit_c.cc:68: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ diis.cc:105:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[j].num_so) { ~~^~~~~~~~~~~~~~~~~~~ diis.cc:105:7: note: place parentheses around the assignment to silence this warning if(nn=scf_info[j].num_so) { ^ ( ) diis.cc:105:7: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[j].num_so) { ^ == diis.cc:138:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] 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) { ^ == cscf.cc:270:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cscf.cc:270:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cscf.cc:270:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cscf.cc:288:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cscf.cc:288:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cscf.cc:288:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cscf.cc:400:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nso=s->num_so) ~~~^~~~~~~~~~ cscf.cc:400:14: note: place parentheses around the assignment to silence this warning if (nso=s->num_so) ^ ( ) cscf.cc:400:14: note: use '==' to turn this assignment into an equality comparison if (nso=s->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) { ^ == dmat.cc:89:13: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ dmat.cc:89:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) dmat.cc:89:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == ecalc.cc:116:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ ecalc.cc:116:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) ecalc.cc:116:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == ecalc.cc:187:24: warning: '&&' within '||' [-Wlogical-op-parentheses] if(!iopen || iopen && fock_typ >= 2) cleanup(); ~~ ~~~~~~^~~~~~~~~~~~~~~~ ecalc.cc:187:24: note: place parentheses around the '&&' expression to silence this warning if(!iopen || iopen && fock_typ >= 2) cleanup(); ^ ( ) formgc.cc:64:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formgc.cc:64:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formgc.cc:64:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == formgc.cc:105:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ formgc.cc:105:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) formgc.cc:105:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == 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) { ^ == 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 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) { ^ == In file included from packit_o.cc:62: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ cleanup.cc:353:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:353:15: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:353:15: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.cc:395:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:395:15: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:395:15: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.cc:533:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:533:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) cleanup.cc:533:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == cleanup.cc:546:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ cleanup.cc:546:7: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) cleanup.cc:546:7: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == cleanup.cc:568:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:568:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) cleanup.cc:568:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == cleanup.cc:592:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (occj == 2.0 && occk == 2.0 || ~~~~~~~~~~~~^~~~~~~~~~~~~~ ~~ cleanup.cc:592:19: note: place parentheses around the '&&' expression to silence this warning if (occj == 2.0 && occk == 2.0 || ^ ( ) cleanup.cc:593:19: warning: '&&' within '||' [-Wlogical-op-parentheses] occj == 2.0 && occk == 1.0 || ~~~~~~~~~~~~^~~~~~~~~~~~~~ cleanup.cc:593:19: note: place parentheses around the '&&' expression to silence this warning occj == 2.0 && occk == 1.0 || ^ ( ) cleanup.cc:594:19: warning: '&&' within '||' [-Wlogical-op-parentheses] occj == 1.0 && occk == 2.0) ~~~~~~~~~~~~^~~~~~~~~~~~~~ cleanup.cc:594:19: note: place parentheses around the '&&' expression to silence this warning occj == 1.0 && occk == 2.0) ^ ( ) cleanup.cc:602:19: warning: '&&' within '||' [-Wlogical-op-parentheses] if (occj == 2.0 && occk || ~~~~~~~~~~~~^~~~~~~ ~~ cleanup.cc:602:19: note: place parentheses around the '&&' expression to silence this warning if (occj == 2.0 && occk || ^ ( ) cleanup.cc:603:19: warning: '&&' within '||' [-Wlogical-op-parentheses] occk == 2.0 && occj) ~~~~~~~~~~~~^~~~~~~ cleanup.cc:603:19: note: place parentheses around the '&&' expression to silence this warning occk == 2.0 && occj) ^ ( ) cleanup.cc:621:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:621:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) cleanup.cc:621:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == cleanup.cc:633:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ cleanup.cc:633:12: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) cleanup.cc:633:12: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == cleanup.cc:656:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:656:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:656:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == cleanup.cc:739:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ cleanup.cc:739:12: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) cleanup.cc:739:12: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == init_scf.cc:254:14: warning: format specifies type 'unsigned int' but the argument has type 'unsigned long' [-Wformat] pass,maxbuf*opconst*sizeof(double)); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ init_scf.cc:259:5: warning: format specifies type 'unsigned int' but the argument has type 'unsigned long' [-Wformat] maxbuf*opconst*sizeof(double)); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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){ ^ == 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) { ^ == rdtwo.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4.4.1 2003/12/31 01:59:54 crawdad ^ rdtwo.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Removed use_iwl option, which was deprecated anyway. cscf now depends only ^ rdtwo.cc:13:1: warning: '/*' within block comment [-Wcomment] /* on libpsio for its I/O functions. ^ rdtwo.cc:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdtwo.cc:15:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2002/12/06 15:50:32 crawdad ^ rdtwo.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ rdtwo.cc:18:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ rdtwo.cc:19:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ rdtwo.cc:20:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/04/03 02:06:01 janssen ^ rdtwo.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ rdtwo.cc:23:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2002/03/25 02:17:36 janssen ^ rdtwo.cc:25:1: warning: '/*' within block comment [-Wcomment] /* Get rid of tmpl. Use new naming scheme for libipv1 includes. ^ rdtwo.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:29 evaleev ^ rdtwo.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ rdtwo.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/11/02 23:55:59 localpsi ^ rdtwo.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ rdtwo.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:33:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ rdtwo.cc:34:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ rdtwo.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:36:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ rdtwo.cc:37:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ rdtwo.cc:38:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ rdtwo.cc:39:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ rdtwo.cc:40:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ rdtwo.cc:41:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:42:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ rdtwo.cc:43:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ rdtwo.cc:44:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ rdtwo.cc:45:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ rdtwo.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ rdtwo.cc:47:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ rdtwo.cc:48:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:49:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:16 evaleev ^ rdtwo.cc:50:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ rdtwo.cc:51:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ rdtwo.cc:52:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ rdtwo.cc:53:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ rdtwo.cc:54:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ rdtwo.cc:55:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ rdtwo.cc:56:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ rdtwo.cc:57:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:58:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/07/24 18:13:54 crawdad ^ rdtwo.cc:59:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ rdtwo.cc:60:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ rdtwo.cc:61:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:69:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ rdtwo.cc:70:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ rdtwo.cc:71:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ 143 warnings generated. 155 warnings generated. 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) { ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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) { ^ == g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 185 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c scf_iter.cc -o scf_iter.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 scf_iter_2.cc -o scf_iter_2.o 219 warnings generated. 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 ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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:116156: warnings generated. 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] scf_iter.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are/* 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] ./common.h/* 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] :118/* 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] :1/* 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] warning: /* 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] '/*' within block comment [-Wcomment]/* Finish changes to use new include paths for libraries. ^ scf_iter.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:29:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/07/10 18:03:34 sbrown ^ scf_iter.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT/* incorporated in this code. ^ scf_iter.cc:31:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ scf_iter.cc:32:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/07/06 20:04:02 sbrown ^ scf_iter.cc:34:1: warning: '/*' within block comment [-Wcomment] ^/* Added capabilities to send the eigenvector to cints for DFT ^ scf_iter.cc:35:1: warning: '/*' within block comment [-Wcomment] /* calculations. ^ scf_iter.cc:36:1: warning: '/*' within block comment [-Wcomment] /* ^ scf_iter.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/07/05 21:47:31 sbrown ^ scf_iter.cc:38:1: warning: '/*' within block comment [-Wcomment] ./common.h/* 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] 119/* Revision 1.3 2000/06/26 19:04:12 sbrown ^ scf_iter.cc:47:1: warning: '/*' within block comment [-Wcomment] :1/* 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] : warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. 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] ./common.h/* in G94 and also fixed restarting so that if you have different wavefuntions, ^ scf_iter.cc:58:1: warning: '/*' within block comment [-Wcomment] :120/* 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.1 ^ 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] g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* 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] warning: /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ scf_iter.cc:78:1: warning: '/*' within block comment [-Wcomment] '/*' 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] /* 3. Updated and fixed all of the problems associated with my previous/* 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] ./common.h/* The program prints out a warning if near-linear dependencies are found. TRANSQT: ^ scf_iter.cc:93:1: warning: '/*' within block comment [-Wcomment] 121/* 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.1 ^ scf_iter.cc:97:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ : warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122152 warnings generated. :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 ^scf_iter_2.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2002/03/25 02:17:36 janssen./common.h ^ 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 evaleev129 ^ 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] :1/* 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] 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] ./common.h:/* 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 evaleev130 ^ 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 ^ :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] 220/* Revision 1.5 1999/08/17 19:04:13 evaleev warnings generated. ^ ./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 shalf.cc -o shalf.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] /* ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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] 190 warnings generated. /* 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 phases.cc -o phases.o packit_o.cc:130:15: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_o.cc:130:15: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) packit_o.cc:130:15: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == packit_o.cc:283:18: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[k].num_so) { ~~^~~~~~~~~~~~~~~~~~~ packit_o.cc:283:18: note: place parentheses around the assignment to silence this warning if(nn=scf_info[k].num_so) { ^ ( ) packit_o.cc:283:18: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[k].num_so) { ^ == 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] 187 warnings generated. /* 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] /* ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 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] In file included from scf_iter_2.cc:36: ./common.h:10:1: 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] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: /* Major mods based on merge with stable psi-3-2-1 release. Note that this'/*' within block comment [-Wcomment] ^ ./common.h:12:1: warning: /* density.'/*' within block comment [-Wcomment] ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ /* Revision 1.5 2000/07/10 18:03:30 sbrown ./common.h^: 13:1./common.h:: 73warning:: 1'/*' within block comment [-Wcomment]: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: /* Enabling cscf to send over just the occupied SCF eigenvector for DFTwarning : ^'/*' within block comment [-Wcomment] ./common.h:74:1: warning/* -TDC: '/*' within block comment [-Wcomment]^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* 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 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* 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 ^ /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ./common.h:^19 :1:./common.h :warning78: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* Revision 1.3 2000/06/02 13:32:14 kenny21 :^1 : warning./common.h: :'/*' within block comment [-Wcomment]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] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: /* 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: /* The backtransformation of the DIIS error vectors to the AO basis was notwarning : ^'/*' 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 ^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,./common.h :^26 :1:./common.h :warning85: :'/*' within block comment [-Wcomment]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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ /* matrices. Also added error message and exit if direct rohf singlet is./common.h :^29 :1:./common.h :warning87: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^/* --Joe Kenny ^ ./common.h:30./common.h::189:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC /* Revision 1.2 2000/03/28 15:45:31 evaleev^ ^ ./common.h:./common.h32::911::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev /*^ ^ ./common.h:./common.h34::961::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: 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] /* 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:/* 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: warning: /* OH and in case your wondering who localpsi is, it is the superuser on my pc'/*' within block comment [-Wcomment] ^ ./common.h:100:1/* -TDC: ^warning : '/*' within block comment [-Wcomment]./common.h :39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: 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 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* 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] /* 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 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: 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]/* 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] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: 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/* Finish changes to use new include paths for libraries.: '/*' within block comment [-Wcomment]^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: 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 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h/* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^^ ./common.h./common.h::53110::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /*/* ^^ ./common.h./common.h::54111::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: 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] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ /* ^./common.h :113:./common.h1::57 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: 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 1.8 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/* Added Unrestricted Kohn-Sham DFT. ^^ ./common.h./common.h::63118::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: 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] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: 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 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: 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] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: /* 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] /* ^ ./common.h:72:1: 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 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: 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/* 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] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1:/* calculations. Only done for the RHF case. warning^: '/*' within block comment [-Wcomment] ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1/* 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 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: 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] /* Modifications for KS DFT. Reading in 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/* Revision 1.5 1999/08/17 19:04:13 evaleev: '/*' within block comment [-Wcomment]^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ /* ^./common.h :135./common.h::182:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:136./common.h::183:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^^ ./common.h./common.h::13784::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^./common.h :138:./common.h1::85 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some./* but avoids problems when accuracy is switched and we have to wipe out density ^^ ./common.h./common.h::86139::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:/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT1 :^ warning: '/*' within block comment [-Wcomment]./common.h :140:1: 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] /* ^/* and a whole bunch of other codes has to be fixed to work with such basis sets. ^./common.h :90./common.h::1141:: 1warning:: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: 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 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: 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] /* 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 1.10 1999/11/11 21:15:13 localpsi ^ /*./common.h :^97 :1./common.h:: 145warning:: 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] /* 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] /* 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] /* 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 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: 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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: /* Revision 1.9 1999/11/04 19:24:28 localpsiwarning : ^'/*' within block comment [-Wcomment] ./common.h:103:1: warning: /* -Daniel'/*' within block comment [-Wcomment] ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/08/17 19:04:18 evaleev ^ sdot.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ sdot.cc:11:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ sdot.cc:12:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ sdot.cc:13:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ sdot.cc:14:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ sdot.cc:15:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ sdot.cc:16:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ sdot.cc:17:1: warning: '/*' within block comment [-Wcomment] /* ^ sdot.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:27 evaleev ^ sdot.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ sdot.cc:20:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ shalf.cc:9:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2004/05/03 04:32:40 crawdad ^ shalf.cc:10:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ shalf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ shalf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ shalf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.4 2004/04/21 15:45:07 evaleev ^ shalf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ shalf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ shalf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ shalf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.3 2004/04/10 19:41:32 crawdad ^ shalf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ shalf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ shalf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ shalf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ shalf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.2 2004/04/09 00:16:29 evaleev ^ shalf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* Added messages explaining why DGETRF and DGETRI most likely fail. ^ shalf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3.6.1 2004/04/06 21:29:05 crawdad ^ shalf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ shalf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ shalf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ shalf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ shalf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2002/11/24 22:52:17 crawdad ^ shalf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ shalf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2.6.1 2002/11/23 21:54:45 crawdad ^ shalf.cc:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ shalf.cc:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ shalf.cc:43:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ shalf.cc:45:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ shalf.cc:46:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:47:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ shalf.cc:48:1: warning: '/*' within block comment [-Wcomment] In file included from schmit.cc:36: ./common.h:10:1: 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 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/17 19:04:18 evaleev ^ shalf.cc:51:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this /* Changed the default symmetric orthogonalization to the canonical ^^ shalf.cc./common.h::52:121::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found,/* version has not been fully tested and some scf-optn test cases do not run ^^ ./common.hshalf.cc::1353::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be: 14^:1 : warningshalf.cc: :'/*' within block comment [-Wcomment]54 :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] /* 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] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: 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] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: 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 ^ shalf.cc:57:1./common.h: :warning19: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* and a whole bunch of other codes has to be fixed to work with such basis sets.21 :^1 : warning: shalf.cc'/*' within block comment [-Wcomment]: 58:1: warning: '/*' within block comment [-Wcomment] /* ^ shalf.cc:59:1: 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 1.2 1999/08/11 18:39:03 evaleev ^ shalf.cc:60:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect./* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ^ shalf.cc:61:1:./common.h :warning23: :'/*' within block comment [-Wcomment]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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^/* mathematically right. ^ shalf.cc:64:./common.h1::25 :warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* -Ed ^ /* -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] /* ^ 182 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c sortev.cc -o sortev.o 178 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 occ_fun.cc -o occ_fun.o In file included from check_rot.cc:20: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from phases.cc:9: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT.188 ^ warning s generated. ./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] /* ^ g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 In file included from shalf.cc:71: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* 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] In file included from sdot.cc:25: ./common.h:10:1: warning/* Direct SCF improved: '/*' within block comment [-Wcomment]^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: 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] /* 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./common.h::13212::11:: warningwarning: : '/*' 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/* version has not been fully tested and some scf-optn test cases do not run: ^warning : '/*' within block comment [-Wcomment] ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1/* 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] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: 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] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: 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] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:/* AO basis, to avoid difficulties of transforming between MO and AO bases1 :^ warning: '/*' within block comment [-Wcomment] ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:/* longer a square matrix. Had to rework some routines in libfile30, and add some.21 :1^: warning: '/*' within block comment [-Wcomment] ./common.h:139:1: 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:142:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: /* mathematically right.'/*' within block comment [-Wcomment] ^ ./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] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: /* Revision 1.15 2003/08/17 22:57:37 crawdadwarning : ^'/*' within block comment [-Wcomment] ./common.h/*: 28^: 1: ./common.hwarning:: 145'/*' within block comment [-Wcomment]: 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:29:1: 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:/* to the library have also been properly removed. The current version1 : ^warning : '/*' within block comment [-Wcomment] ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h/* passes all test cases on my systems.: 149^: 1: warning./common.h: :'/*' within block comment [-Wcomment]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] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1/* -Daniel: ^warning : '/*' within block comment [-Wcomment] ./common.h:151:1: 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 guess.cc:17: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ rotate_vector.cc:68:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ rotate_vector.cc:68:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) rotate_vector.cc:68:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == rotate_vector.cc:82:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ rotate_vector.cc:82:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) rotate_vector.cc:82:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == In file included from sortev.cc:14: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 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.ccscf_iter_2.cc::81150::1013:: warningwarning: : using the result of an assignment as a condition without parentheses [-Wparentheses]using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ 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_2.cc:81:10: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:81:10: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:174:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:174:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:174:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:113:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:113:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) scf_iter_2.cc:113:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == scf_iter.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_2.cc:135:13scf_iter.cc:: 195warning:: 13using the result of an assignment as a condition without parentheses [-Wparentheses]: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { if (nn=s->num_so) { ^ ~~^~~~~~~~~~ == scf_iter_2.cc:135:13: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:135:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:218:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.ccscf_iter_2.cc::218146::813:: notewarning: : place parentheses around the assignment to silence this warningusing the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { if (nn=s->num_so) { ^ ~~^~~~~~~~~~ ( ) scf_iter.ccscf_iter_2.cc::146218::138:: notenote: : place parentheses around the assignment to silence this warninguse '==' to turn this assignment into an equality comparison if (nn=s->num_so) { if (nn=s->num_so) { ^ ^ == ( ) scf_iter_2.cc:146:13: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.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.ccscf_iter_2.cc::233176::846:: notewarning: : place parentheses around the assignment to silence this warning'&&' within '||' [-Wlogical-op-parentheses] if (nn=s->num_so) { ^ ( ) if(!newci || fabs(ci1old-ci1) < ciconv && iter) goto L2; ~~ ~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~ scf_iter.cc:233:8: note: use '==' to turn this assignment into an equality comparison scf_iter_2.cc:176:46: note: place parentheses around the '&&' expression to silence this warning if (nn=s->num_so) { ^ == if(!newci || fabs(ci1old-ci1) < ciconv && iter) goto L2; ^ ( ) scf_iter_2.cc:186:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:186:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:186:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:201:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:201:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:201:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.ccscf_iter.cc::275358::1713:: warningwarning: : using the result of an assignment as a condition without parentheses [-Wparentheses]using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { if (nn = s->num_so) { ~~^~~~~~~~~~ ~~~^~~~~~~~~~~ scf_iter_2.ccscf_iter.cc::358275::1317:: notenote: : place parentheses around the assignment to silence this warningplace parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ if (nn = s->num_so) { ( ) ^ ( ) scf_iter_2.ccscf_iter.cc::358275::1317:: notenote: : use '==' to turn this assignment into an equality comparisonuse '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ if (nn = s->num_so) { == ^ == scf_iter_2.cc:294:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:294:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:294:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:446:8: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter.cc:446:8: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter.cc:446:8: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter.cc:479:11: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) ~~^~~~~~~~~~ scf_iter.cc:479:11: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) ^ ( ) scf_iter.cc:479:11: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) ^ == scf_iter_2.cc:410:16: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ scf_iter_2.cc:410:16: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) { ^ ( ) scf_iter_2.cc:410:16: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == scf_iter_2.cc:443:14: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) ~~^~~~~~~~~~ scf_iter_2.cc:443:14: note: place parentheses around the assignment to silence this warning if (nn=s->num_so) ^ ( ) scf_iter_2.cc:443:14: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) ^ == In file included from occ_fun.cc:18: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./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] /* ^ 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 cmatsplit.cc -o cmatsplit.o schmit.cc:52:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ schmit.cc:52:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) schmit.cc:52:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == scf_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 init_uhf.cc:15: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ rdtwo.cc:162:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ rdtwo.cc:162:18: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) rdtwo.cc:162:46: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ rdtwo.cc:162:46: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) rdtwo.cc:220:18: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~~~~~~~~~~^~~~~~~~~~~~~ ~~ rdtwo.cc:220:18: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) rdtwo.cc:220:46: warning: '&&' within '||' [-Wlogical-op-parentheses] if (ior == jor && ior == kor || jor == kor && jor == lor) { ~~ ~~~~~~~~~~~^~~~~~~~~~~~~ rdtwo.cc:220:46: note: place parentheses around the '&&' expression to silence this warning if (ior == jor && ior == kor || jor == kor && jor == lor) { ^ ( ) phases.cc:48:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:48:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:48:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:59:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:59:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:59:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:100:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:100:9: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:100:9: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:117:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:117:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:117:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:130:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:130:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:130:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == phases.cc:183:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ phases.cc:183:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) phases.cc:183:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == 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) { ^ == 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) { ^ == 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: warningg++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1 -DHAVE_FUNC_ISINF=1 -DLinux -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DUSE_LIBCHKPT -I. -I../../../include -I/<>/include -I/<>/src/lib -I../../../src/lib -c dmatuhf.cc -o dmatuhf.o : '/*' 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. ^ sortev.cc./common.h:44:16: warning: '&&' within '||' [-Wlogical-op-parentheses] : if(iter != 0 && iopen !=1 || converged) ~~~~~~~~~~^~~~~~~~~~~~ ~~ 38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* sortev.cc:44:16: note: place parentheses around the '&&' expression to silence this warning ^ if(iter != 0 && iopen !=1 || converged) ^ ( ) ./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: warning139 warnings generated. : '/*' 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] /*g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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: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 ^ 153 warnings 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: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] g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* 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] /* ^ 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 schmit_uhf.cc -o schmit_uhf.o 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] /* ^ 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 diis2_uhf.cc -o diis2_uhf.o findit_uhf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev ^ findit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ findit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:55:57 localpsi ^ findit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ findit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ findit_uhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ findit_uhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ findit_uhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ findit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ findit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ findit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ findit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ findit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ findit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ findit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* 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] /* ^ uhf_iter.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.3 2004/04/10 19:41:32 crawdad ^ uhf_iter.cc:13:1: warning: '/*' within block comment [-Wcomment] /* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of ^ uhf_iter.cc:14:1: warning: '/*' within block comment [-Wcomment] /* building the error vector in the AO basis as FDS-SDF, followed by xformation ^ uhf_iter.cc:15:1: warning: '/*' within block comment [-Wcomment] /* into the orthogonal AO basis. This code converges faster for test cases ^ uhf_iter.cc:16:1: warning: '/*' within block comment [-Wcomment] /* like cc8, but fails for linearly dependent basis sets for unknown reasons. ^ uhf_iter.cc:17:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:18:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:19:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.2 2004/04/09 00:17:37 evaleev ^ uhf_iter.cc:20:1: warning: '/*' within block comment [-Wcomment] /* Corrected dimensions of the matrix. ^ uhf_iter.cc:21:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:22:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5.4.1 2004/04/07 03:23:32 crawdad ^ uhf_iter.cc:23:1: warning: '/*' within block comment [-Wcomment] /* Working to fix UHF-based DIIS. ^ uhf_iter.cc:24:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ uhf_iter.cc:25:1: warning: '/*' within block comment [-Wcomment] /* ^ uhf_iter.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2002/12/06 15:50:32 crawdad ^ uhf_iter.cc:27:1: warning: '/*' within block comment [-Wcomment] /* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as ^ uhf_iter.cc:28:1: warning: '/*' within block comment [-Wcomment] /* necessary. This is new for the PSI3 execution driver. ^ schmit_uhf.cc:11:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/10/13 19:51:22 evaleev ^ schmit_uhf.cc:12:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ schmit_uhf.cc:13:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:14:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 2000/02/04 22:52:34 evaleev ^ schmit_uhf.cc:15:1: warning: '/*' within block comment [-Wcomment] /* Started PSI 3 repository ^ schmit_uhf.cc:16:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:17:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1 1999/11/02 23:56:00 localpsi ^ schmit_uhf.cc:18:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ schmit_uhf.cc:19:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:20:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ schmit_uhf.cc:21:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ schmit_uhf.cc:22:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:23:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ schmit_uhf.cc:24:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ schmit_uhf.cc:25:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ schmit_uhf.cc:26:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ schmit_uhf.cc:27:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ schmit_uhf.cc:28:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:29:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ schmit_uhf.cc:30:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ schmit_uhf.cc:31:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ schmit_uhf.cc:32:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ schmit_uhf.cc:33:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ schmit_uhf.cc:34:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ schmit_uhf.cc:35:1: warning: '/*' within block comment [-Wcomment] /* ^ schmit_uhf.cc:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.1.1.1 1999/04/12 16:59:28 evaleev ^ schmit_uhf.cc:37:1: warning: '/*' within block comment [-Wcomment] /* Added a version of CSCF that can work with CINTS. ^ schmit_uhf.cc:38:1: warning: '/*' within block comment [-Wcomment] /* -Ed ^ schmit_uhf.cc:39:1: warning: '/*' within block comment [-Wcomment] /* ^ 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 ^ 159 warnings generated. 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] g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 /* 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] /* ^ In file included from dmatuhf.cc:75: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 139 warnings generated. g++ -O3 -m64 -DHAVE_CMATH=1 -DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1 -DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_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 140 warnings generated. In file included from findit_uhf.cc:54: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from schmit_uhf.cc:46: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ In file included from diis2_uhf.cc:22: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] In file included from uhf_iter.cc:97: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad/* 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: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] ./common.h:/* 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 evaleev46:1: 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:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in^ ./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:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases^ ./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] ./common.h:/* 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] 19:/* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] 1/* calculations. Only done for the RHF case. ^ ./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: 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] ./common.h:/* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] 77:/* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] 1/* 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] : warning/* 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.'/*' within block comment [-Wcomment] ^/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ./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: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: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: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: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: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: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:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] ^/* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] ./common.h/* in G94 and also fixed restarting so that if you have different wavefuntions,: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: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.h140:113 warning:1s: generated. warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] ./common.h/* 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] :62/* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] :1/* 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] warning/* 3. Updated and fixed all of the problems associated with my previous: '/*' 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:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./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: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: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: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: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: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:77:1: warning: '/*' within block comment [-Wcomment] ^ ./common.h: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). ^ /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:./common.h78::1351::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1:/* 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]./common.h :81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: 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] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: 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] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: 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] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: 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] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: 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] /* ^ /* matrices. Also added error message and exit if direct rohf singlet is./common.h :^142 :1: warning./common.h: :'/*' within block comment [-Wcomment]87 :1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev/* attempted since it doesn't work. ^^ ./common.h:./common.h143::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: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev/* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^^ ./common.h./common.h::14491::11:: warningwarning: : '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning/* Revision 1.3 1999/08/11 18:39:03 evaleev: '/*' within block comment [-Wcomment]^ ./common.h/*: 146^: 1: ./common.hwarning:: 96:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1/* 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] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99)/* Revision 1.2 1999/07/24 18:13:49 crawdad ^^ ./common.h:./common.h149::981::1 :warning : warning'/*' within block comment [-Wcomment]: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: 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] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:/* -Daniel1 ^: warning: ./common.h'/*' within block comment [-Wcomment]: 151:1: warning: '/*' within block comment [-Wcomment] /* ^ /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 1999/11/04 19:24:28 localpsi ^ ./common.h:103:1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h:105:1: warning: '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:108:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* Shawn Brown - (11/2/99) Modified to the code in a few major ways. ^ ./common.h:110:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:111:1: warning: '/*' within block comment [-Wcomment] /* 1. Added the capability to do UHF. All of the features available with the ^ ./common.h:112:1: warning: '/*' within block comment [-Wcomment] /* other refrences have been added for UHF. ^ ./common.h:113:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:114:1: warning: '/*' within block comment [-Wcomment] /* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a ^ ./common.h:115:1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:1: warning: '/*' within block comment [-Wcomment] /* section of file30 that pointed to all of the data for the SCF caclulation. ^ ./common.h:117:1: warning: '/*' within block comment [-Wcomment] /* Functions were added to libfile30 to account for this and they are ^ ./common.h:118:1: warning: '/*' within block comment [-Wcomment] /* incorporated in this code. ^ ./common.h:119:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:120:1: warning: '/*' within block comment [-Wcomment] /* 3. Updated and fixed all of the problems associated with my previous ^ ./common.h:121:1: warning: '/*' within block comment [-Wcomment] /* guessing code. The code no longer uses OPENTYPE to specify the type of ^ ./common.h:122:1: warning: '/*' within block comment [-Wcomment] /* occupation. The keword REFERENCE and MULTP can now be used to indicate any ^ ./common.h:123:1: warning: '/*' within block comment [-Wcomment] /* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet ^ ./common.h:124:1: warning: '/*' within block comment [-Wcomment] /* ROHF calculation) This code was moved to occ_fun.c. The code can also ^ ./common.h:125:1: warning: '/*' within block comment [-Wcomment] /* guess at any multplicity in a highspin case, provided enough electrons. ^ ./common.h:126:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:127:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 1999/11/02 18:10:12 evaleev ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./common.h:129:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:130:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 1999/10/22 19:47:17 evaleev ^ ./common.h:131:1: warning: '/*' within block comment [-Wcomment] /* A direct SCF-enabled version (set DIRECT_SCF=TRUE in input.dat). ^ ./common.h:132:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:133:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* orthogonalization. Now, if near-linear dependencies in the basis are found, ^ ./common.h:136:1: warning: '/*' within block comment [-Wcomment] /* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be ^ ./common.h:137:1: warning: '/*' within block comment [-Wcomment] /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no ^ ./common.h:138:1: warning: '/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: warning: '/*' within block comment [-Wcomment] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* and a whole bunch of other codes has to be fixed to work with such basis sets. ^ ./common.h:141:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 1999/08/11 19:24:53 evaleev ^ ./common.h:143:1: warning: '/*' within block comment [-Wcomment] /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:144:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:145:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 1999/08/11 18:39:03 evaleev ^ ./common.h:146:1: warning: '/*' within block comment [-Wcomment] /* Added some checks on the lowest eigenvalue of the overlap matrix. ^ ./common.h:147:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:148:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:149:1: warning: '/*' within block comment [-Wcomment] /* Renamed variable "nint" to "cscf_nint" to avoid DEC compiler type conflict. ^ ./common.h:150:1: warning: '/*' within block comment [-Wcomment] /* -Daniel ^ ./common.h:151:1: warning: '/*' within block comment [-Wcomment] /* ^ 145 warnings generated. 139 warnings generated. In file included from orb_mix.cc:28: ./common.h:10:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ ./common.h:11:1: warning: '/*' within block comment [-Wcomment] /* Major mods based on merge with stable psi-3-2-1 release. Note that this ^ ./common.h:12:1: warning: '/*' within block comment [-Wcomment] /* version has not been fully tested and some scf-optn test cases do not run ^ ./common.h:13:1: warning: '/*' within block comment [-Wcomment] /* correctly beccause of changes in mid-March 2004 to optking. ^ ./common.h:14:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.2 2004/04/21 15:45:07 evaleev ^ ./common.h:17:1: warning: '/*' within block comment [-Wcomment] /* Modified DIIS algorithm for RHF and ROHF to work in OSO basis rather than in ^ ./common.h:18:1: warning: '/*' within block comment [-Wcomment] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: warning: '/*' within block comment [-Wcomment] /* when linear dependencies are present. ^ ./common.h:20:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:21:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: warning: '/*' within block comment [-Wcomment] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: '/*' within block comment [-Wcomment] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: warning: '/*' within block comment [-Wcomment] /* mathematically right. ^ ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* -TDC and EFV ^ ./common.h:26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ ./common.h:28:1: warning: '/*' within block comment [-Wcomment] /* Removing libfile30 from the repository. I believe that all code reference ^ ./common.h:29:1: warning: '/*' within block comment [-Wcomment] /* to the library have also been properly removed. The current version ^ ./common.h:30:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ ./common.h:34:1: warning: '/*' within block comment [-Wcomment] /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop. ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:36:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.13 2002/11/24 22:52:17 crawdad ^ ./common.h:37:1: warning: '/*' within block comment [-Wcomment] /* Merging the gbye-file30 branch into the main trunk. ^ ./common.h:38:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:39:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:40:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.2 2002/11/23 21:54:45 crawdad ^ ./common.h:41:1: warning: '/*' within block comment [-Wcomment] /* Removal of mxcoef stuff for chkpt runs. ^ ./common.h:42:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:43:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:44:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12.2.1 2002/11/23 21:15:16 crawdad ^ ./common.h:45:1: warning: '/*' within block comment [-Wcomment] /* Minor fixes related to libchkpt conversion. ^ ./common.h:46:1: warning: '/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:47:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:48:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.12 2002/04/03 02:06:01 janssen ^ ./common.h:49:1: warning: '/*' within block comment [-Wcomment] /* Finish changes to use new include paths for libraries. ^ ./common.h:50:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:51:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.11 2002/03/25 02:51:57 janssen ^ ./common.h:52:1: warning: '/*' within block comment [-Wcomment] /* libciomr.h -> libciomr/libciomr.h ^ ./common.h:53:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:54:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 2001/06/29 20:39:27 evaleev ^ ./common.h:55:1: warning: '/*' within block comment [-Wcomment] /* Modified cscf to use libpsio to store supermatrix files. ^ ./common.h:56:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:57:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.9 2001/01/04 14:13:34 sbrown ^ ./common.h:58:1: warning: '/*' within block comment [-Wcomment] /* Fixed the problem with iconv: The new versions of linux had iconv already ^ ./common.h:59:1: warning: '/*' within block comment [-Wcomment] /* assigned to something else so I changed all references of it to scf_conv. ^ ./common.h:60:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:61:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.8 2000/12/05 19:40:02 sbrown ^ ./common.h:62:1: warning: '/*' within block comment [-Wcomment] /* Added Unrestricted Kohn-Sham DFT. ^ ./common.h:63:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:64:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.7 2000/10/13 19:51:19 evaleev ^ ./common.h:65:1: warning: '/*' within block comment [-Wcomment] /* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT. ^ ./common.h:66:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:67:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.6 2000/08/23 17:15:16 sbrown ^ ./common.h:68:1: warning: '/*' within block comment [-Wcomment] /* Added portions to separate out the correlation and exchange energy at the ^ ./common.h:69:1: warning: '/*' within block comment [-Wcomment] /* end the calculation as well as do the consistency check on the integrated ^ ./common.h:70:1: warning: '/*' within block comment [-Wcomment] /* density. ^ ./common.h:71:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:72:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 2000/07/10 18:03:30 sbrown ^ ./common.h:73:1: warning: '/*' within block comment [-Wcomment] /* Enabling cscf to send over just the occupied SCF eigenvector for DFT ^ ./common.h:74:1: warning: '/*' within block comment [-Wcomment] /* calculations. Only done for the RHF case. ^ ./common.h:75:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:76:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.4 2000/06/22 22:14:58 evaleev ^ ./common.h:77:1: warning: '/*' within block comment [-Wcomment] /* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet). ^ ./common.h:78:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:79:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.3 2000/06/02 13:32:14 kenny ^ ./common.h:80:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:81:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:82:1: warning: '/*' within block comment [-Wcomment] /* Added dynamic integral accuracy cutoffs for direct scf. Added a few global ^ ./common.h:83:1: warning: '/*' within block comment [-Wcomment] /* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of ^ ./common.h:84:1: warning: '/*' within block comment [-Wcomment] /* 'dconv' and 'delta' to keep track of density convergence somewhat awkward, ^ ./common.h:85:1: warning: '/*' within block comment [-Wcomment] /* but avoids problems when accuracy is switched and we have to wipe out density ^ ./common.h:86:1: warning: '/*' within block comment [-Wcomment] /* matrices. Also added error message and exit if direct rohf singlet is ^ ./common.h:87:1: warning: '/*' within block comment [-Wcomment] /* attempted since it doesn't work. ^ ./common.h:88:1: warning: '/*' within block comment [-Wcomment] /* --Joe Kenny ^ ./common.h:89:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:90:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.2 2000/03/28 15:45:31 evaleev ^ ./common.h:91:1: warning: '/*' within block comment [-Wcomment] /* Increased the MAX_BASIS and MAXIOFF to 4096 ^ ./common.h:92:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:96:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.10 1999/11/11 21:15:13 localpsi ^ ./common.h:97:1: warning: '/*' within block comment [-Wcomment] /* Altered cscf to do some guess at the multiplicity from SOCC. -STB (11/11/99) ^ ./common.h:98:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:99:1: warning: '/*' within block comment [-Wcomment] /* OH and in case your wondering who localpsi is, it is the superuser on my pc ^ ./common.h:100:1: warning: '/*' within block comment [-Wcomment] /* that contains my psi files. ^ ./common.h:101:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:102:1: warning: '/*' within block comment [-Wcomment] In file included from formg_direct.cc:9: ./common.h:10:1/* Revision 1.9 1999/11/04 19:24:28 localpsi :^ ./common.hwarning:: 103'/*' within block comment [-Wcomment]: 1: warning: '/*' within block comment [-Wcomment] /* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix ^ ./common.h:104:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.16 2004/05/03 04:32:40 crawdad ^ /* in G94 and also fixed restarting so that if you have different wavefuntions, ^ ./common.h./common.h::10511:1::1 :warning: '/*' within block comment [-Wcomment]warning : '/*' within block comment [-Wcomment] /* everything works. Also if you specify no DOCC and SOCC and restart, if the ^ ./common.h:106:1: warning: '/*' within block comment [-Wcomment] /* wavefunctions are different, it will guess again. ^ ./common.h:107:1: warning: '/*' within block comment [-Wcomment]/* Major mods based on merge with stable psi-3-2-1 release. Note that this ^/* ^ ./common.h./common.h:108::121:: warning1: :'/*' within block comment [-Wcomment] warning: '/*' within block comment [-Wcomment] /* Revision 1.8 1999/11/02 23:55:55 localpsi ^ ./common.h:109:1: warning: '/*' within block comment [-Wcomment] /* 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:/* version has not been fully tested and some scf-optn test cases do not run111 :1^: warning: '/*' within block comment [-Wcomment] ./common.h:13:1: 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/* correctly beccause of changes in mid-March 2004 to optking.: warning^: '/*' within block comment [-Wcomment] ./common.h/* :^ 14./common.h::1114::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* -TDC ^ ./common.h:15:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:16/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a: 1^: warning./common.h: :'/*' within block comment [-Wcomment]115 :1: warning: '/*' within block comment [-Wcomment] /* map) This entailed adding a pointer array right after the header in the SCF ^ ./common.h:116:/* 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] /* 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: /* 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]/* 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] /* AO basis, to avoid difficulties of transforming between MO and AO bases ^ ./common.h:19:1: 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] /* when linear dependencies are present. ^ ./common.h:20:1: 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] ./common.h:21:1: 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 1.15.4.1 2004/04/06 21:29:05 crawdad ^ ./common.h:22:1: 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] /* Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect. ^ ./common.h:23:1: warning: /* Revision 1.7 1999/11/02 18:10:12 evaleev'/*' within block comment [-Wcomment] ^ ./common.h:128:1: warning: '/*' within block comment [-Wcomment] /* Direct SCF improved ^ ./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] /* The backtransformation of the DIIS error vectors to the AO basis was not ^ ./common.h:24:1: 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:/* mathematically right.133: 1:^ warning: '/*' within block comment [-Wcomment] ./common.h:25:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.5 1999/08/17 19:04:13 evaleev ^ ./common.h:134:/* -TDC and EFV1 : ^warning : '/*' within block comment [-Wcomment]./common.h :26:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:27:1: warning: '/*' within block comment [-Wcomment] /* Changed the default symmetric orthogonalization to the canonical ^ ./common.h:135:1: warning: '/*' within block comment [-Wcomment] /* Revision 1.15 2003/08/17 22:57:37 crawdad ^ /* orthogonalization. Now, if near-linear dependencies in the basis are found, ./common.h^ :28./common.h::1361:1:: warningwarning: : '/*' within block comment [-Wcomment]'/*' 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] /* Removing libfile30 from the repository. I believe that all code reference ^ /* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no./common.h ^: 29./common.h::1138::1 :warning : warning: '/*' within block comment [-Wcomment]'/*' within block comment [-Wcomment] /* longer a square matrix. Had to rework some routines in libfile30, and add some. ^ ./common.h:139:1: 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] /* The progrem prints out a warning if near-linear dependencies are found. TRANSQT ^ ./common.h:140:1: warning: '/*' within block comment [-Wcomment] /* passes all test cases on my systems. ^ ./common.h:31:/* and a whole bunch of other codes has to be fixed to work with such basis sets.1 ^: ./common.hwarning:: 141:'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:142/* -TDC: 1^: warning: '/*' within block comment [-Wcomment] ./common.h:32:1: warning: '/*' within block comment [-Wcomment] /* ^ ./common.h:33/* Revision 1.4 1999/08/11 19:24:53 evaleev: ^1 :./common.h :warning143: :'/*' within block comment [-Wcomment]1 : warning: '/*' within block comment [-Wcomment] /* Revision 1.14 2002/12/22 17:01:14 evaleev ^ /* Unhardwired the size of the ioff array (set it to 1024 for now) and increased MAX_BASIS to 1024. ^ ./common.h:./common.h34::144:11:: warning: warning'/*' within block comment [-Wcomment]: '/*' 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: /* Updated cints, cscf, psi3 (probably not complete) and transqt to use psi_start/psi_stop.'/*' within block comment [-Wcomment] ^ ./common.h:35:1: warning: '/*' within block comment [-Wcomment] /* ^ /* Revision 1.2 1999/07/24 18:13:49 crawdad ^ ./common.h:./common.h:36149::1:1 :warning : '/*' within block comment [-Wcomment]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 1.13 2002/11/24 22:52:17 crawdad /* -Daniel^ ^ ./common.h:./common.h151::137: :warning: 1'/*' 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 ^ ./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] /* ^ dmatuhf.cc:94:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (n=scf_info[l].num_so) { ~^~~~~~~~~~~~~~~~~~~ dmatuhf.cc:94:12: note: place parentheses around the assignment to silence this warning if (n=scf_info[l].num_so) { ^ ( ) dmatuhf.cc:94:12: note: use '==' to turn this assignment into an equality comparison if (n=scf_info[l].num_so) { ^ == dmatuhf.cc:136:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[l].num_so) { ~~^~~~~~~~~~~~~~~~~~~ dmatuhf.cc:136:10: note: place parentheses around the assignment to silence this warning if(nn=scf_info[l].num_so) { ^ ( ) dmatuhf.cc:136:10: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[l].num_so) { ^ == 238 warnings generated. 168 warnings generated. diis2_uhf.cc:65:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=scf_info[j].num_so) { ~~^~~~~~~~~~~~~~~~~~~ diis2_uhf.cc:65:9: note: place parentheses around the assignment to silence this warning if(nn=scf_info[j].num_so) { ^ ( ) diis2_uhf.cc:65:9: note: use '==' to turn this assignment into an equality comparison if(nn=scf_info[j].num_so) { ^ == diis2_uhf.cc:106:12: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:106:12: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:106:12: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == diis2_uhf.cc:173:7: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:173:7: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:173:7: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == diis2_uhf.cc:264:9: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if(nn=s->num_so) { ~~^~~~~~~~~~ diis2_uhf.cc:264:9: note: place parentheses around the assignment to silence this warning if(nn=s->num_so) { ^ ( ) diis2_uhf.cc:264:9: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == 139 warnings generated. 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) { ^ == 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) { ^ ( ) uhf_iter.cc:261:10: warning: using the result of an assignment as a condition without parentheses [-Wparentheses] if (nn=s->num_so) { ~~^~~~~~~~~~ uhf_iter.cc:261:10: note: place parentheses around the assignment to silence this warning schmit_uhf.cc if (nn=s->num_so) { ^: ( ) 65:11: note: use '==' to turn this assignment into an equality comparison if(nn=s->num_so) { ^ == uhf_iter.cc:261:10: note: use '==' to turn this assignment into an equality comparison if (nn=s->num_so) { ^ == 165 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. 169 warnings generated. 146 warnings generated. 143 warnings generated. 148 warnings generated. 197 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 5 warnings generated. 1 warning 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 2017-07-06T19:55:55Z 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: 78560 Build-Time: 30 Distribution: unstable Fail-Stage: build Host Architecture: amd64 Install-Time: 20 Job: psicode_3.4.0-6 Machine Architecture: amd64 Package: psicode Package-Time: 73 Source-Version: 3.4.0-6 Space: 78560 Status: attempted Version: 3.4.0-6 -------------------------------------------------------------------------------- Finished at 2017-07-06T19:55:55Z Build needed 00:01:13, 78560k disk space E: Build failure (dpkg-buildpackage died) DC-Status: Failed 73.343904023s DC-Time-Estimation: 73.343904023 versus expected 395 (r/m: 4.385587326741313 ; m: 73.343904023)