mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
Merge Master (#69)
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path
This commit is contained in:
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parent
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commit
cebc19a601
80
configure
vendored
80
configure
vendored
@ -9,6 +9,22 @@ eval set -- "$TEMP"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="$QP_ROOT
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# When updating version, update also etc files
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BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
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BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
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DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
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EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz"
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F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
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GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
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IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
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LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
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NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
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OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
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RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz"
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ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
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ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
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function help()
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{
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@ -183,9 +199,7 @@ for PACKAGE in ${PACKAGES} ; do
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if [[ ${PACKAGE} = ninja ]] ; then
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download \
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"https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip" \
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"${QP_ROOT}"/external/ninja.zip
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download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
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execute << EOF
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rm -f "\${QP_ROOT}"/bin/ninja
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unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
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@ -194,9 +208,7 @@ EOF
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elif [[ ${PACKAGE} = gmp ]] ; then
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download \
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"ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" \
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"${QP_ROOT}"/external/gmp.tar.bz2
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download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --bzip2 --extract --file gmp.tar.bz2
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@ -208,9 +220,7 @@ EOF
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elif [[ ${PACKAGE} = libcap ]] ; then
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download \
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"https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz" \
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"${QP_ROOT}"/external/libcap.tar.gz
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download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file libcap.tar.gz
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@ -221,9 +231,7 @@ EOF
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elif [[ ${PACKAGE} = bwrap ]] ; then
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download \
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"https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" \
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"${QP_ROOT}"/external/bwrap.tar.xz
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download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --xz --extract --file bwrap.tar.xz
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@ -236,9 +244,7 @@ EOF
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elif [[ ${PACKAGE} = irpf90 ]] ; then
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# When changing version of irpf90, don't forget to update etc/irpf90.rc
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download \
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"https://gitlab.com/scemama/irpf90/-/archive/v1.7.5/irpf90-v1.7.5.tar.gz" \
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"${QP_ROOT}"/external/irpf90.tar.gz
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download ${IRPF90_URL} "${QP_ROOT}"/external/irpf90.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file irpf90.tar.gz
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@ -250,9 +256,7 @@ EOF
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elif [[ ${PACKAGE} = zeromq ]] ; then
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download \
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"https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz" \
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"${QP_ROOT}"/external/zeromq.tar.gz
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download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file zeromq.tar.gz
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@ -266,9 +270,7 @@ EOF
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elif [[ ${PACKAGE} = f77zmq ]] ; then
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download \
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"https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" \
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"${QP_ROOT}"/external/f77_zmq.tar.gz
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download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file f77_zmq.tar.gz
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@ -284,9 +286,7 @@ EOF
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elif [[ ${PACKAGE} = ocaml ]] ; then
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download \
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"https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh" \
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"${QP_ROOT}"/external/opam_installer.sh
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download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
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if [[ -n ${TRAVIS} ]] ; then
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# Special commands for Travis CI
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@ -338,9 +338,7 @@ EOF
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elif [[ ${PACKAGE} = ezfio ]] ; then
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download \
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"https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz" \
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"${QP_ROOT}"/external/ezfio.tar.gz
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download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file ezfio.tar.gz
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@ -351,9 +349,7 @@ EOF
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elif [[ ${PACKAGE} = zlib ]] ; then
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download \
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"https://www.zlib.net/zlib-1.2.11.tar.gz" \
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"${QP_ROOT}"/external/zlib.tar.gz
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download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file zlib.tar.gz
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@ -366,9 +362,7 @@ EOF
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elif [[ ${PACKAGE} = docopt ]] ; then
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download \
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"https://github.com/docopt/docopt/archive/0.6.2.tar.gz" \
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"${QP_ROOT}"/external/docopt.tar.gz
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download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file docopt.tar.gz
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@ -379,9 +373,7 @@ EOF
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elif [[ ${PACKAGE} = resultsFile ]] ; then
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download \
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"https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz" \
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"${QP_ROOT}"/external/resultsFile.tar.gz
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download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file resultsFile.tar.gz
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@ -391,9 +383,7 @@ EOF
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elif [[ ${PACKAGE} = bats ]] ; then
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download \
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"https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" \
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"${QP_ROOT}"/external/bats.tar.gz
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download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar -zxf bats.tar.gz
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@ -438,18 +428,18 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
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fail
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fi
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BWRAP=$(find_exe bwrap)
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if [[ ${BWRAP} = $(not_found) ]] ; then
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error "Bubblewrap (bwrap) is not installed."
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fail
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fi
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LIBCAP=$(find_lib -lcap)
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if [[ ${LIBCAP} = $(not_found) ]] ; then
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error "Libcap (libcap) is not installed."
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fail
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fi
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BWRAP=$(find_exe bwrap)
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if [[ ${BWRAP} = $(not_found) ]] ; then
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error "Bubblewrap (bwrap) is not installed."
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fail
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fi
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OPAM=$(find_exe opam)
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if [[ ${OPAM} = $(not_found) ]] ; then
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error "OPAM (ocaml) package manager is not installed."
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@ -8,6 +8,16 @@ S 1
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S 1
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1 0.0360000 1.0000000
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HELIUM
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S 3
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1 0.3842163400E+02 0.4013973935E-01
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2 0.5778030000E+01 0.2612460970E+00
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3 0.1241774000E+01 0.7931846246E+00
|
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S 1
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1 0.2979640000E+00 1.0000000
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S 1
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1 0.8600000000E-01 0.1000000000E+01
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|
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LITHIUM
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S 6
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1 642.4189200 0.0021426
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@ -1,14 +1,27 @@
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|
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HYDROGEN
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S 3
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1 18.7311370 0.03349460
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||||
2 2.8253937 0.23472695
|
||||
3 0.6401217 0.81375733
|
||||
1 0.1873113696E+02 0.3349460434E-01
|
||||
2 0.2825394365E+01 0.2347269535E+00
|
||||
3 0.6401216923E+00 0.8137573261E+00
|
||||
S 1
|
||||
1 0.1612778 1.0000000
|
||||
1 0.1612777588E+00 1.0000000
|
||||
S 1
|
||||
1 0.0360000 1.0000000
|
||||
1 0.3600000000E-01 0.1000000000E+01
|
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P 1
|
||||
1 1.1000000 1.0000000
|
||||
1 0.1100000000E+01 1.0000000
|
||||
|
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HELIUM
|
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S 3
|
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1 0.3842163400E+02 0.4013973935E-01
|
||||
2 0.5778030000E+01 0.2612460970E+00
|
||||
3 0.1241774000E+01 0.7931846246E+00
|
||||
S 1
|
||||
1 0.2979640000E+00 1.0000000
|
||||
S 1
|
||||
1 0.8600000000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1100000000E+01 1.0000000
|
||||
|
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LITHIUM
|
||||
S 6
|
||||
|
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@ -1,3 +1,19 @@
|
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HYDROGEN
|
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S 3
|
||||
1 0.1873113696E+02 0.3349460434E-01
|
||||
2 0.2825394365E+01 0.2347269535E+00
|
||||
3 0.6401216923E+00 0.8137573261E+00
|
||||
S 1
|
||||
1 0.1612777588E+00 1.0000000
|
||||
|
||||
HELIUM
|
||||
S 3
|
||||
1 0.3842163400E+02 0.4013973935E-01
|
||||
2 0.5778030000E+01 0.2612460970E+00
|
||||
3 0.1241774000E+01 0.7931846246E+00
|
||||
S 1
|
||||
1 0.2979640000E+00 1.0000000
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 642.4189200 0.0021426
|
||||
|
||||
@ -14,6 +14,18 @@ P 1
|
||||
P 1
|
||||
1 0.3750000 1.0000000
|
||||
|
||||
HELIUM
|
||||
S 3
|
||||
1 98.12430 0.0287452
|
||||
2 14.76890 0.208061
|
||||
3 3.318830 0.837635
|
||||
S 1
|
||||
1 0.874047 1.000000
|
||||
S 1
|
||||
1 0.244564 1.000000
|
||||
P 1
|
||||
1 0.750 1.000000
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 900.4600000 0.00228704
|
||||
|
||||
@ -1,3 +1,23 @@
|
||||
HYDROGEN
|
||||
S 3
|
||||
1 33.86500 0.0254938
|
||||
2 5.094790 0.190373
|
||||
3 1.158790 0.852161
|
||||
S 1
|
||||
1 0.325840 1.000000
|
||||
S 1
|
||||
1 0.102741 1.000000
|
||||
|
||||
HELIUM
|
||||
S 3
|
||||
1 98.12430 0.0287452
|
||||
2 14.76890 0.208061
|
||||
3 3.318830 0.837635
|
||||
S 1
|
||||
1 0.874047 1.000000
|
||||
S 1
|
||||
1 0.244564 1.000000
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 900.4600000 0.00228704
|
||||
|
||||
@ -1,3 +1,23 @@
|
||||
HYDROGEN
|
||||
S 3
|
||||
1 33.86500 0.0254938
|
||||
2 5.094790 0.190373
|
||||
3 1.158790 0.852161
|
||||
S 1
|
||||
1 0.325840 1.000000
|
||||
S 1
|
||||
1 0.102741 1.000000
|
||||
|
||||
HELIUM
|
||||
S 3
|
||||
1 98.12430 0.0287452
|
||||
2 14.76890 0.208061
|
||||
3 3.318830 0.837635
|
||||
S 1
|
||||
1 0.874047 1.000000
|
||||
S 1
|
||||
1 0.244564 1.000000
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 900.4600000 0.00228704
|
||||
|
||||
@ -1,3 +1,19 @@
|
||||
HYDROGEN
|
||||
S 3
|
||||
1 18.7311370 0.03349460
|
||||
2 2.8253937 0.23472695
|
||||
3 0.6401217 0.81375733
|
||||
S 1
|
||||
1 0.1612778 1.0000000
|
||||
|
||||
HELIUM
|
||||
S 3
|
||||
1 38.4216340 0.0237660
|
||||
2 5.7780300 0.1546790
|
||||
3 1.2417740 0.4696300
|
||||
S 1
|
||||
1 0.2979640 1.0000000
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 642.4189200 0.0021426
|
||||
|
||||
BIN
data/qp2.png
BIN
data/qp2.png
Binary file not shown.
|
Before Width: | Height: | Size: 5.9 MiB After Width: | Height: | Size: 351 KiB |
BIN
data/qp2_hd.png
Normal file
BIN
data/qp2_hd.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 5.9 MiB |
@ -1,41 +1,59 @@
|
||||
%%% ARXIV TO BE UPDATED %%%
|
||||
@article{Giner2019Jul,
|
||||
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
|
||||
title = {{Chemically Accurate Excitation Energies With Small Basis Sets}},
|
||||
@article{Hollett2019Aug,
|
||||
author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
|
||||
title = {{Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD}},
|
||||
journal = {arXiv},
|
||||
year = {2019},
|
||||
month = {Jul},
|
||||
eprint = {1907.01245},
|
||||
url = {https://arxiv.org/abs/1907.01245}
|
||||
month = {Aug},
|
||||
eprint = {1908.09914},
|
||||
url = {https://arxiv.org/abs/1908.09914}
|
||||
}
|
||||
|
||||
|
||||
@article{Burton_2019,
|
||||
doi = {10.1021/acs.jctc.9b00441},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.9b00441},
|
||||
year = 2019,
|
||||
month = {aug},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
author = {Hugh G. A. Burton and Alex J.W. Thom},
|
||||
title = {A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
|
||||
|
||||
@article{Dash_2019,
|
||||
doi = {10.1021/acs.jctc.9b00476},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.9b00476},
|
||||
year = 2019,
|
||||
month = {aug},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
author = {Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi},
|
||||
title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
|
||||
|
||||
|
||||
%%%% PUBLISHED PAPERS
|
||||
|
||||
@article{Giner2019Oct,
|
||||
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
|
||||
title = {{Chemically accurate excitation energies with small basis sets}},
|
||||
journal = {J. Chem. Phys.},
|
||||
volume = {151},
|
||||
number = {14},
|
||||
pages = {144118},
|
||||
year = {2019},
|
||||
month = {Oct},
|
||||
issn = {0021-9606},
|
||||
publisher = {American Institute of Physics},
|
||||
doi = {10.1063/1.5122976}
|
||||
}
|
||||
|
||||
|
||||
@article{Burton2019Sep,
|
||||
author = {Burton, Hugh G. A. and Thom, Alex J. W.},
|
||||
title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}},
|
||||
journal = {J. Chem. Theory Comput.},
|
||||
volume = {15},
|
||||
number = {9},
|
||||
pages = {4851--4861},
|
||||
year = {2019},
|
||||
month = {Sep},
|
||||
issn = {1549-9618},
|
||||
publisher = {American Chemical Society},
|
||||
doi = {10.1021/acs.jctc.9b00441}
|
||||
}
|
||||
|
||||
@article{Dash_2019,
|
||||
author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
|
||||
title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
|
||||
journal = {J. Chem. Theory Comput.},
|
||||
volume = {15},
|
||||
number = {9},
|
||||
pages = {4896--4906},
|
||||
year = {2019},
|
||||
month = {Sep},
|
||||
issn = {1549-9618},
|
||||
publisher = {American Chemical Society},
|
||||
doi = {10.1021/acs.jctc.9b00476}
|
||||
}
|
||||
|
||||
@article{Ferte_2019,
|
||||
doi = {10.1063/1.5082638},
|
||||
url = {https://doi.org/10.1063%2F1.5082638},
|
||||
|
||||
@ -115,7 +115,7 @@ create an |EZFIO| database with the 6-31G basis set:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp create_ezfio -b "6-31G" hcn.xyz -o hcn
|
||||
qp create_ezfio -b "6-31g" hcn.xyz -o hcn
|
||||
|
||||
The EZFIO database now contains data relative to the nuclear coordinates
|
||||
and the atomic basis set:
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
# Configuration of IRPF90 package
|
||||
|
||||
# Set the path of IRPF90 here:
|
||||
export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.5
|
||||
export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.6
|
||||
export PATH=${PATH}:${IRPF90_PATH}/bin
|
||||
|
||||
export IRPF90=${IRPF90_PATH}/bin/irpf90
|
||||
|
||||
210
ocaml/Bitlist.ml
210
ocaml/Bitlist.ml
@ -7,82 +7,61 @@ Type for bits strings
|
||||
list of Bits
|
||||
*)
|
||||
|
||||
type t = Bit.t list
|
||||
type t = int64 array
|
||||
|
||||
|
||||
let n_int = Array.length
|
||||
|
||||
(* Create a zero bit list *)
|
||||
let zero n_int =
|
||||
Array.make (N_int_number.to_int n_int) 0L
|
||||
|
||||
(* String representation *)
|
||||
let to_string b =
|
||||
let rec do_work accu = function
|
||||
| [] -> accu
|
||||
| head :: tail ->
|
||||
let new_accu = (Bit.to_string head) ^ accu
|
||||
in do_work new_accu tail
|
||||
let int64_to_string x =
|
||||
String.init 64 (fun i ->
|
||||
if Int64.logand x @@ Int64.shift_left 1L i <> 0L then
|
||||
'+'
|
||||
else
|
||||
'-')
|
||||
in
|
||||
do_work "" b
|
||||
Array.map int64_to_string b
|
||||
|> Array.to_list
|
||||
|> String.concat ""
|
||||
|
||||
|
||||
let of_string ?(zero='0') ?(one='1') s =
|
||||
List.init (String.length s) (String.get s)
|
||||
|> List.rev_map ( fun c ->
|
||||
if (c = zero) then Bit.Zero
|
||||
else if (c = one) then Bit.One
|
||||
else (failwith ("Error in bitstring ") ) )
|
||||
let n_int = ( (String.length s - 1) lsr 6 ) + 1 in
|
||||
let result = Array.make n_int 0L in
|
||||
String.iteri (fun i c ->
|
||||
if c = one then
|
||||
begin
|
||||
let iint = i lsr 6 in (* i / 64 *)
|
||||
let k = i - (iint lsl 6) in
|
||||
result.(iint) <- Int64.logor result.(iint) @@ Int64.shift_left 1L k;
|
||||
end) s;
|
||||
result
|
||||
|
||||
let of_string_mp s =
|
||||
List.init (String.length s) (String.get s)
|
||||
|> List.rev_map (function
|
||||
| '-' -> Bit.Zero
|
||||
| '+' -> Bit.One
|
||||
| _ -> failwith ("Error in bitstring ") )
|
||||
let of_string_mp = of_string ~zero:'-' ~one:'+'
|
||||
|
||||
|
||||
(* Create a bit list from an int64 *)
|
||||
let of_int64 i =
|
||||
|
||||
let rec do_work accu = function
|
||||
| 0L -> Bit.Zero :: accu |> List.rev
|
||||
| 1L -> Bit.One :: accu |> List.rev
|
||||
| i ->
|
||||
let b =
|
||||
match (Int64.logand i 1L ) with
|
||||
| 0L -> Bit.Zero
|
||||
| 1L -> Bit.One
|
||||
| _ -> raise (Failure "i land 1 not in (0,1)")
|
||||
in
|
||||
do_work (b :: accu) (Int64.shift_right_logical i 1)
|
||||
in
|
||||
|
||||
let adjust_length result =
|
||||
let rec do_work accu = function
|
||||
| 64 -> List.rev accu
|
||||
| i when i>64 -> raise (Failure "Error in of_int64 > 64")
|
||||
| i when i<0 -> raise (Failure "Error in of_int64 < 0")
|
||||
| i -> do_work (Bit.Zero :: accu) (i+1)
|
||||
in
|
||||
do_work (List.rev result) (List.length result)
|
||||
in
|
||||
adjust_length (do_work [] i)
|
||||
|
||||
let of_int64 i = [| i |]
|
||||
|
||||
(* Create an int64 from a bit list *)
|
||||
let to_int64 l =
|
||||
assert ( (List.length l) <= 64) ;
|
||||
let rec do_work accu = function
|
||||
| [] -> accu
|
||||
| Bit.Zero::tail -> do_work Int64.(shift_left accu 1) tail
|
||||
| Bit.One::tail -> do_work Int64.(logor one (shift_left accu 1)) tail
|
||||
in do_work Int64.zero (List.rev l)
|
||||
let to_int64 = function
|
||||
| [| i |] -> i
|
||||
| _ -> failwith "N_int > 1"
|
||||
|
||||
|
||||
(* Create a bit list from an array of int64 *)
|
||||
external of_int64_array : int64 array -> t = "%identity"
|
||||
external to_int64_array : t -> int64 array = "%identity"
|
||||
|
||||
|
||||
(* Create a bit list from a list of int64 *)
|
||||
let of_int64_list l =
|
||||
List.map of_int64 l
|
||||
|> List.concat
|
||||
|
||||
(* Create a bit list from an array of int64 *)
|
||||
let of_int64_array l =
|
||||
Array.map of_int64 l
|
||||
|> Array.to_list
|
||||
|> List.concat
|
||||
Array.of_list l |> of_int64_array
|
||||
|
||||
|
||||
(* Compute n_int *)
|
||||
@ -91,100 +70,63 @@ let n_int_of_mo_num mo_num =
|
||||
N_int_number.of_int ( (mo_num-1)/bit_kind_size + 1 )
|
||||
|
||||
|
||||
(* Create a zero bit list *)
|
||||
let zero n_int =
|
||||
let n_int = N_int_number.to_int n_int in
|
||||
let a = Array.init n_int (fun i-> 0L) in
|
||||
of_int64_list ( Array.to_list a )
|
||||
|
||||
|
||||
(* Create an int64 list from a bit list *)
|
||||
let to_int64_list l =
|
||||
let rec do_work accu buf counter = function
|
||||
| [] ->
|
||||
begin
|
||||
match buf with
|
||||
| [] -> accu
|
||||
| _ -> (List.rev buf)::accu
|
||||
end
|
||||
| i::tail ->
|
||||
if (counter < 64) then
|
||||
do_work accu (i::buf) (counter+1) tail
|
||||
else
|
||||
do_work ( (List.rev (i::buf))::accu) [] 1 tail
|
||||
in
|
||||
let l = do_work [] [] 1 l
|
||||
in
|
||||
List.rev_map to_int64 l
|
||||
to_int64_array l |> Array.to_list
|
||||
|
||||
(* Create an array of int64 from a bit list *)
|
||||
let to_int64_array l =
|
||||
to_int64_list l
|
||||
|> Array.of_list
|
||||
|
||||
(* Create a bit list from a list of MO indices *)
|
||||
let of_mo_number_list n_int l =
|
||||
let n_int = N_int_number.to_int n_int in
|
||||
let length = n_int*64 in
|
||||
let a = Array.make length (Bit.Zero) in
|
||||
List.iter (fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l;
|
||||
Array.to_list a
|
||||
let result = zero n_int in
|
||||
List.iter (fun j ->
|
||||
let i = (MO_number.to_int j) - 1 in
|
||||
let iint = i lsr 6 in (* i / 64 *)
|
||||
let k = i - (iint lsl 6) in
|
||||
result.(iint) <- Int64.logor result.(iint) @@ Int64.shift_left 1L k;
|
||||
) l;
|
||||
result
|
||||
|
||||
|
||||
let to_mo_number_list l =
|
||||
let a = Array.of_list l in
|
||||
let mo_num = MO_number.get_max () in
|
||||
let rec do_work accu = function
|
||||
| 0 -> accu
|
||||
| i ->
|
||||
begin
|
||||
let new_accu =
|
||||
match a.(i-1) with
|
||||
| Bit.One -> (MO_number.of_int ~max:mo_num i)::accu
|
||||
| Bit.Zero -> accu
|
||||
let rec aux_one x shift accu = function
|
||||
| -1 -> accu
|
||||
| i -> if Int64.logand x (Int64.shift_left 1L i) <> 0L then
|
||||
aux_one x shift ( (i+shift) ::accu) (i-1)
|
||||
else
|
||||
aux_one x shift accu (i-1)
|
||||
in
|
||||
do_work new_accu (i-1)
|
||||
end
|
||||
in
|
||||
do_work [] (List.length l)
|
||||
|
||||
Array.mapi (fun i x ->
|
||||
let shift = (i lsr 6) lsl 6 + 1 in
|
||||
aux_one x shift [] 63
|
||||
) l
|
||||
|> Array.to_list
|
||||
|> List.concat
|
||||
|> List.map MO_number.of_int
|
||||
|
||||
|
||||
|
||||
(* logical operations on bit_list *)
|
||||
let logical_operator2 op a b =
|
||||
let rec do_work_binary result a b =
|
||||
match a, b with
|
||||
| [], [] -> result
|
||||
| [], _ | _ , [] -> raise (Failure "Lists should have same length")
|
||||
| (ha::ta), (hb::tb) ->
|
||||
let newbit = op ha hb
|
||||
in do_work_binary (newbit::result) ta tb
|
||||
let and_operator a b = Array.map2 Int64.logand a b
|
||||
let xor_operator a b = Array.map2 Int64.logxor a b
|
||||
let or_operator a b = Array.map2 Int64.logor a b
|
||||
let not_operator b = Array.map Int64.lognot b
|
||||
|
||||
|
||||
|
||||
let pop_sign =
|
||||
let mask =
|
||||
(Int64.pred (Int64.shift_left 1L 63))
|
||||
in
|
||||
List.rev (do_work_binary [] a b)
|
||||
|
||||
|
||||
let logical_operator1 op b =
|
||||
let rec do_work_unary result b =
|
||||
match b with
|
||||
| [] -> result
|
||||
| (hb::tb) ->
|
||||
let newbit = op hb
|
||||
in do_work_unary (newbit::result) tb
|
||||
in
|
||||
List.rev (do_work_unary [] b)
|
||||
|
||||
|
||||
let and_operator a b = logical_operator2 Bit.and_operator a b
|
||||
let xor_operator a b = logical_operator2 Bit.xor_operator a b
|
||||
let or_operator a b = logical_operator2 Bit.or_operator a b
|
||||
let not_operator b = logical_operator1 Bit.not_operator b
|
||||
fun x -> Int64.logand mask x
|
||||
|
||||
|
||||
let popcnt b =
|
||||
List.fold_left (fun accu -> function
|
||||
| Bit.One -> accu+1
|
||||
| Bit.Zero -> accu
|
||||
Array.fold_left (fun accu x ->
|
||||
if x >= 0L then
|
||||
accu + (Z.popcount @@ Z.of_int64 x)
|
||||
else
|
||||
accu + 1 + (Z.popcount @@ Z.of_int64 (pop_sign x))
|
||||
) 0 b
|
||||
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
type t = Bit.t list
|
||||
type t
|
||||
|
||||
(** The zero bit list *)
|
||||
val zero : Qptypes.N_int_number.t -> t
|
||||
|
||||
@ -25,19 +25,6 @@ let to_bitlist_couple x =
|
||||
in (xa,xb)
|
||||
|
||||
|
||||
let bitlist_to_string ~mo_num x =
|
||||
let len =
|
||||
MO_number.to_int mo_num
|
||||
in
|
||||
let s =
|
||||
List.map (function
|
||||
| Bit.Zero -> "-"
|
||||
| Bit.One -> "+"
|
||||
) x
|
||||
|> String.concat ""
|
||||
in
|
||||
String.sub s 0 len
|
||||
|
||||
|
||||
|
||||
let of_int64_array ~n_int ~alpha ~beta x =
|
||||
@ -48,37 +35,29 @@ let of_int64_array ~n_int ~alpha ~beta x =
|
||||
in
|
||||
if ( (Bitlist.popcnt a) <> alpha) then
|
||||
begin
|
||||
let mo_num = MO_number.get_max () in
|
||||
let mo_num = MO_number.of_int mo_num ~max:mo_num in
|
||||
failwith (Printf.sprintf "Expected %d electrons in alpha determinant
|
||||
%s" alpha (bitlist_to_string ~mo_num:mo_num a) )
|
||||
%s" alpha (Bitlist.to_string a) )
|
||||
end;
|
||||
if ( (Bitlist.popcnt b) <> beta ) then
|
||||
begin
|
||||
let mo_num = MO_number.get_max () in
|
||||
let mo_num = MO_number.of_int mo_num ~max:mo_num in
|
||||
failwith (Printf.sprintf "Expected %d electrons in beta determinant
|
||||
%s" beta (bitlist_to_string ~mo_num:mo_num b) )
|
||||
%s" beta (Bitlist.to_string b) )
|
||||
end;
|
||||
x
|
||||
|
||||
|
||||
let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
|
||||
let of_bitlist_couple ~n_int ~alpha ~beta (xa,xb) =
|
||||
let ba, bb =
|
||||
Bitlist.to_int64_array xa ,
|
||||
Bitlist.to_int64_array xb
|
||||
and n_int =
|
||||
match n_int with
|
||||
| Some x -> x
|
||||
| None -> Bitlist.n_int_of_mo_num (List.length xa)
|
||||
in
|
||||
of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb])
|
||||
|
||||
|
||||
let to_string ~mo_num x =
|
||||
let (xa,xb) = to_bitlist_couple x in
|
||||
[ " " ; bitlist_to_string ~mo_num xa ; "\n" ;
|
||||
" " ; bitlist_to_string ~mo_num xb ]
|
||||
[ " " ; Bitlist.to_string xa ; "\n" ;
|
||||
" " ; Bitlist.to_string xb ]
|
||||
|> String.concat ""
|
||||
|
||||
|
||||
|
||||
@ -24,7 +24,7 @@ val to_alpha_beta : t -> (int64 array)*(int64 array)
|
||||
val to_bitlist_couple : t -> Bitlist.t * Bitlist.t
|
||||
|
||||
(** Create from a bit list *)
|
||||
val of_bitlist_couple : ?n_int:Qptypes.N_int_number.t ->
|
||||
val of_bitlist_couple : n_int:Qptypes.N_int_number.t ->
|
||||
alpha:Qptypes.Elec_alpha_number.t ->
|
||||
beta:Qptypes.Elec_beta_number.t ->
|
||||
Bitlist.t * Bitlist.t -> t
|
||||
|
||||
@ -7,14 +7,14 @@ module Determinants_by_hand : sig
|
||||
{ n_int : N_int_number.t;
|
||||
bit_kind : Bit_kind.t;
|
||||
n_det : Det_number.t;
|
||||
n_det_qp_edit : Det_number.t;
|
||||
n_states : States_number.t;
|
||||
expected_s2 : Positive_float.t;
|
||||
psi_coef : Det_coef.t array;
|
||||
psi_det : Determinant.t array;
|
||||
state_average_weight : Positive_float.t array;
|
||||
} [@@deriving sexp]
|
||||
val read : unit -> t
|
||||
val read_maybe : unit -> t option
|
||||
val read : ?full:bool -> unit -> t option
|
||||
val write : t -> unit
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
@ -28,6 +28,7 @@ end = struct
|
||||
{ n_int : N_int_number.t;
|
||||
bit_kind : Bit_kind.t;
|
||||
n_det : Det_number.t;
|
||||
n_det_qp_edit : Det_number.t;
|
||||
n_states : States_number.t;
|
||||
expected_s2 : Positive_float.t;
|
||||
psi_coef : Det_coef.t array;
|
||||
@ -38,8 +39,6 @@ end = struct
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "determinants";;
|
||||
|
||||
let n_det_read_max = 10_000 ;;
|
||||
|
||||
let read_n_int () =
|
||||
if not (Ezfio.has_determinants_n_int()) then
|
||||
Ezfio.get_mo_basis_mo_num ()
|
||||
@ -80,11 +79,27 @@ end = struct
|
||||
|> Det_number.of_int
|
||||
;;
|
||||
|
||||
let read_n_det_qp_edit () =
|
||||
if not (Ezfio.has_determinants_n_det_qp_edit ()) then
|
||||
begin
|
||||
let n_det = read_n_det () |> Det_number.to_int in
|
||||
Ezfio.set_determinants_n_det_qp_edit n_det
|
||||
end;
|
||||
Ezfio.get_determinants_n_det_qp_edit ()
|
||||
|> Det_number.of_int
|
||||
;;
|
||||
|
||||
let write_n_det n =
|
||||
Det_number.to_int n
|
||||
|> Ezfio.set_determinants_n_det
|
||||
;;
|
||||
|
||||
let write_n_det_qp_edit n =
|
||||
let n_det = read_n_det () |> Det_number.to_int in
|
||||
min n_det (Det_number.to_int n)
|
||||
|> Ezfio.set_determinants_n_det_qp_edit
|
||||
;;
|
||||
|
||||
let read_n_states () =
|
||||
if not (Ezfio.has_determinants_n_states ()) then
|
||||
Ezfio.set_determinants_n_states 1
|
||||
@ -178,7 +193,7 @@ end = struct
|
||||
|> Ezfio.set_determinants_expected_s2
|
||||
;;
|
||||
|
||||
let read_psi_coef () =
|
||||
let read_psi_coef ~read_only () =
|
||||
if not (Ezfio.has_determinants_psi_coef ()) then
|
||||
begin
|
||||
let n_states =
|
||||
@ -189,7 +204,12 @@ end = struct
|
||||
~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
|
||||
|> Ezfio.set_determinants_psi_coef
|
||||
end;
|
||||
begin
|
||||
if read_only then
|
||||
Ezfio.get_determinants_psi_coef_qp_edit ()
|
||||
else
|
||||
Ezfio.get_determinants_psi_coef ()
|
||||
end
|
||||
|> Ezfio.flattened_ezfio
|
||||
|> Array.map Det_coef.of_float
|
||||
;;
|
||||
@ -202,12 +222,15 @@ end = struct
|
||||
and n_states =
|
||||
States_number.to_int n_states
|
||||
in
|
||||
let r =
|
||||
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
|
||||
|> Ezfio.set_determinants_psi_coef
|
||||
in
|
||||
Ezfio.set_determinants_psi_coef r;
|
||||
Ezfio.set_determinants_psi_coef_qp_edit r
|
||||
;;
|
||||
|
||||
|
||||
let read_psi_det () =
|
||||
let read_psi_det ~read_only () =
|
||||
let n_int = read_n_int ()
|
||||
and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
|
||||
|> Elec_alpha_number.of_int
|
||||
@ -233,12 +256,20 @@ end = struct
|
||||
|> Ezfio.set_determinants_psi_det ;
|
||||
end ;
|
||||
let n_int = N_int_number.to_int n_int in
|
||||
let psi_det_array = Ezfio.get_determinants_psi_det () in
|
||||
let psi_det_array =
|
||||
if read_only then
|
||||
Ezfio.get_determinants_psi_det_qp_edit ()
|
||||
else
|
||||
Ezfio.get_determinants_psi_det ()
|
||||
in
|
||||
let dim = psi_det_array.Ezfio.dim
|
||||
and data = Ezfio.flattened_ezfio psi_det_array
|
||||
in
|
||||
assert (n_int = dim.(0));
|
||||
assert (dim.(1) = 2);
|
||||
if read_only then
|
||||
assert (dim.(2) = (Det_number.to_int (read_n_det_qp_edit ())))
|
||||
else
|
||||
assert (dim.(2) = (Det_number.to_int (read_n_det ())));
|
||||
Array.init dim.(2) (fun i ->
|
||||
Array.sub data (2*n_int*i) (2*n_int) )
|
||||
@ -252,40 +283,45 @@ end = struct
|
||||
|> Array.concat
|
||||
|> Array.to_list
|
||||
in
|
||||
let r =
|
||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
|
||||
|> Ezfio.set_determinants_psi_det
|
||||
in
|
||||
Ezfio.set_determinants_psi_det r;
|
||||
Ezfio.set_determinants_psi_det_qp_edit r
|
||||
;;
|
||||
|
||||
|
||||
let read () =
|
||||
let read ?(full=true) () =
|
||||
|
||||
let n_det_qp_edit = read_n_det_qp_edit () in
|
||||
let n_det = read_n_det () in
|
||||
let read_only =
|
||||
if full then false else n_det_qp_edit <> n_det
|
||||
in
|
||||
|
||||
if (Ezfio.has_mo_basis_mo_num ()) then
|
||||
try
|
||||
Some
|
||||
{ n_int = read_n_int () ;
|
||||
bit_kind = read_bit_kind () ;
|
||||
n_det = read_n_det () ;
|
||||
n_det_qp_edit = read_n_det_qp_edit () ;
|
||||
expected_s2 = read_expected_s2 () ;
|
||||
psi_coef = read_psi_coef () ;
|
||||
psi_det = read_psi_det () ;
|
||||
psi_coef = read_psi_coef ~read_only () ;
|
||||
psi_det = read_psi_det ~read_only () ;
|
||||
n_states = read_n_states () ;
|
||||
state_average_weight = read_state_average_weight () ;
|
||||
}
|
||||
with _ -> None
|
||||
else
|
||||
failwith "No molecular orbitals, so no determinants"
|
||||
;;
|
||||
|
||||
let read_maybe () =
|
||||
let n_det =
|
||||
read_n_det ()
|
||||
in
|
||||
if ( (Det_number.to_int n_det) < n_det_read_max ) then
|
||||
try Some (read ()) with
|
||||
| Failure _ -> None
|
||||
else
|
||||
(* No molecular orbitals, so no determinants *)
|
||||
None
|
||||
;;
|
||||
|
||||
let write { n_int ;
|
||||
bit_kind ;
|
||||
n_det ;
|
||||
n_det_qp_edit ;
|
||||
expected_s2 ;
|
||||
psi_coef ;
|
||||
psi_det ;
|
||||
@ -297,9 +333,13 @@ end = struct
|
||||
write_n_det n_det;
|
||||
write_n_states n_states;
|
||||
write_expected_s2 expected_s2;
|
||||
if n_det <= n_det_qp_edit then
|
||||
begin
|
||||
write_n_det_qp_edit n_det;
|
||||
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
|
||||
write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
|
||||
write_state_average_weight state_average_weight;
|
||||
write_psi_det ~n_int:n_int ~n_det:n_det psi_det
|
||||
end;
|
||||
write_state_average_weight state_average_weight
|
||||
;;
|
||||
|
||||
|
||||
@ -316,11 +356,13 @@ end = struct
|
||||
|> States_number.to_int
|
||||
and ndet =
|
||||
Det_number.to_int b.n_det
|
||||
and ndet_qp_edit =
|
||||
Det_number.to_int b.n_det_qp_edit
|
||||
in
|
||||
let coefs_string i =
|
||||
Array.init nstates (fun j ->
|
||||
let ishift =
|
||||
j*ndet
|
||||
j*ndet_qp_edit
|
||||
in
|
||||
if (ishift < Array.length b.psi_coef) then
|
||||
b.psi_coef.(i+ishift)
|
||||
@ -331,7 +373,7 @@ end = struct
|
||||
)
|
||||
|> Array.to_list |> String.concat "\t"
|
||||
in
|
||||
Array.init ndet (fun i ->
|
||||
Array.init ndet_qp_edit (fun i ->
|
||||
Printf.sprintf " %s\n%s\n"
|
||||
(coefs_string i)
|
||||
(Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
|
||||
@ -472,6 +514,7 @@ psi_det = %s
|
||||
|
||||
(* Handle determinants *)
|
||||
let psi_det =
|
||||
let n_int = N_int_number.of_int @@ (MO_number.get_max () - 1) / 64 + 1 in
|
||||
let n_alpha = Ezfio.get_electrons_elec_alpha_num ()
|
||||
|> Elec_alpha_number.of_int
|
||||
and n_beta = Ezfio.get_electrons_elec_beta_num ()
|
||||
@ -484,7 +527,7 @@ psi_det = %s
|
||||
let newdet =
|
||||
(Bitlist.of_string ~zero:'-' ~one:'+' alpha ,
|
||||
Bitlist.of_string ~zero:'-' ~one:'+' beta)
|
||||
|> Determinant.of_bitlist_couple ~alpha:n_alpha ~beta:n_beta
|
||||
|> Determinant.of_bitlist_couple ~n_int ~alpha:n_alpha ~beta:n_beta
|
||||
|> Determinant.sexp_of_t
|
||||
|> Sexplib.Sexp.to_string
|
||||
in
|
||||
@ -492,9 +535,6 @@ psi_det = %s
|
||||
end
|
||||
| _::tail -> read_dets accu tail
|
||||
in
|
||||
let dets =
|
||||
List.map String_ext.rev dets
|
||||
in
|
||||
let a =
|
||||
read_dets [] dets
|
||||
|> String.concat ""
|
||||
@ -510,9 +550,11 @@ psi_det = %s
|
||||
Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
|
||||
and n_states =
|
||||
Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
|
||||
and n_det_qp_edit =
|
||||
Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
|
||||
in
|
||||
let s =
|
||||
String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det]
|
||||
String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
|
||||
in
|
||||
|
||||
|
||||
@ -527,7 +569,9 @@ psi_det = %s
|
||||
Det_number.to_int n_det_new
|
||||
in
|
||||
let det =
|
||||
read ()
|
||||
match read () with
|
||||
| Some x -> x
|
||||
| None -> failwith "No determinants in file"
|
||||
in
|
||||
let n_det_old, n_states =
|
||||
Det_number.to_int det.n_det,
|
||||
@ -558,7 +602,9 @@ psi_det = %s
|
||||
let extract_state istate =
|
||||
Printf.printf "Extracting state %d\n" (States_number.to_int istate);
|
||||
let det =
|
||||
read ()
|
||||
match read () with
|
||||
| Some x -> x
|
||||
| None -> failwith "No determinants in file"
|
||||
in
|
||||
let n_det, n_states =
|
||||
Det_number.to_int det.n_det,
|
||||
@ -588,7 +634,9 @@ psi_det = %s
|
||||
let extract_states range =
|
||||
Printf.printf "Extracting states %s\n" (Range.to_string range);
|
||||
let det =
|
||||
read ()
|
||||
match read () with
|
||||
| Some x -> x
|
||||
| None -> failwith "No determinants in file"
|
||||
in
|
||||
let n_det, n_states =
|
||||
Det_number.to_int det.n_det,
|
||||
@ -614,7 +662,8 @@ psi_det = %s
|
||||
j*n_det
|
||||
in
|
||||
for i=0 to (n_det-1) do
|
||||
det.psi_coef.(!state_shift+i) <- det.psi_coef.(i+ishift)
|
||||
det.psi_coef.(!state_shift+i) <-
|
||||
det.psi_coef.(i+ishift)
|
||||
done
|
||||
end;
|
||||
state_shift := !state_shift + n_det
|
||||
|
||||
@ -65,8 +65,15 @@ end = struct
|
||||
|
||||
|
||||
let read_mo_num () =
|
||||
let elec_alpha_num =
|
||||
Ezfio.get_electrons_elec_alpha_num ()
|
||||
in
|
||||
let result =
|
||||
Ezfio.get_mo_basis_mo_num ()
|
||||
|> MO_number.of_int
|
||||
in
|
||||
if result < elec_alpha_num then
|
||||
failwith "More alpha electrons than MOs";
|
||||
MO_number.of_int result
|
||||
|
||||
|
||||
let read_mo_class () =
|
||||
|
||||
@ -43,7 +43,7 @@ $(QP_ROOT)/data/executables: remake_executables element_create_db.byte Qptypes.m
|
||||
$(QP_ROOT)/ocaml/element_create_db.byte
|
||||
|
||||
external_libs:
|
||||
opam install cryptokit core
|
||||
opam install cryptokit sexplib
|
||||
|
||||
qpackage.odocl: $(MLIFILES)
|
||||
ls $(MLIFILES) | sed "s/\.mli//" > qpackage.odocl
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
true: package(cryptokit,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt)
|
||||
true: package(cryptokit,zarith,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt)
|
||||
true: thread
|
||||
false: profile
|
||||
<*byte> : linkdep(c_bindings.o), custom
|
||||
|
||||
@ -44,9 +44,12 @@ let psi_det () =
|
||||
let psi_det =
|
||||
Input.Determinants_by_hand.read ()
|
||||
in
|
||||
match psi_det with
|
||||
| Some psi_det ->
|
||||
Input.Determinants_by_hand.to_rst psi_det
|
||||
|> Rst_string.to_string
|
||||
|> print_endline
|
||||
| None -> ()
|
||||
|
||||
|
||||
|
||||
|
||||
@ -112,9 +112,9 @@ let set ~core ~inact ~act ~virt ~del =
|
||||
and av = Excitation.create_single act virt
|
||||
in
|
||||
let single_excitations = [ ia ; aa ; av ]
|
||||
|> List.map (fun x ->
|
||||
|> List.map (fun z ->
|
||||
let open Excitation in
|
||||
match x with
|
||||
match z with
|
||||
| Single (x,y) ->
|
||||
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
|
||||
MO_class.to_bitlist n_int (Particle.to_mo_class y) )
|
||||
@ -187,9 +187,10 @@ let set ~core ~inact ~act ~virt ~del =
|
||||
match aa with
|
||||
| Double _ -> assert false
|
||||
| Single (x,y) ->
|
||||
Bitlist.to_int64_list
|
||||
( MO_class.to_bitlist n_int ( Hole.to_mo_class x) ) @
|
||||
Bitlist.to_int64_list
|
||||
( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
|
||||
|> Bitlist.to_int64_list
|
||||
in
|
||||
Ezfio.set_bitmasks_n_mask_cas 1;
|
||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
|
||||
|
||||
@ -6,6 +6,10 @@ type req_or_sub = REQ | SUB
|
||||
|
||||
let localport = 42379
|
||||
|
||||
|
||||
let in_time_sum = ref 1.e-9
|
||||
and in_size_sum = ref 0.
|
||||
|
||||
let () =
|
||||
let open Command_line in
|
||||
begin
|
||||
@ -17,6 +21,10 @@ let () =
|
||||
doc="Downloads the EZFIO directory." ;
|
||||
arg=Without_arg; } ;
|
||||
|
||||
{ short='v' ; long="verbose" ; opt=Optional ;
|
||||
doc="Prints the transfer speed." ;
|
||||
arg=Without_arg; } ;
|
||||
|
||||
anonymous
|
||||
"(EZFIO_DIR|ADDRESS)"
|
||||
Mandatory
|
||||
@ -39,6 +47,9 @@ let () =
|
||||
ADDRESS x
|
||||
in
|
||||
|
||||
let verbose =
|
||||
Command_line.get_bool "verbose"
|
||||
in
|
||||
|
||||
|
||||
|
||||
@ -133,8 +144,8 @@ let () =
|
||||
let socket_in, socket_out =
|
||||
match req_or_sub with
|
||||
| REQ ->
|
||||
create_socket Zmq.Socket.rep Zmq.Socket.bind addr_in,
|
||||
create_socket Zmq.Socket.req Zmq.Socket.connect addr_out
|
||||
create_socket Zmq.Socket.router Zmq.Socket.bind addr_in,
|
||||
create_socket Zmq.Socket.dealer Zmq.Socket.connect addr_out
|
||||
| SUB ->
|
||||
create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
|
||||
create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
|
||||
@ -144,19 +155,61 @@ let () =
|
||||
Zmq.Socket.subscribe socket_in "";
|
||||
|
||||
|
||||
(*
|
||||
let action =
|
||||
if verbose then
|
||||
begin
|
||||
match req_or_sub with
|
||||
| REQ -> (fun () ->
|
||||
let msg =
|
||||
Zmq.Socket.recv_all socket_in
|
||||
in
|
||||
let t0 = Unix.gettimeofday () in
|
||||
Zmq.Socket.send_all socket_out msg;
|
||||
let in_size =
|
||||
float_of_int ( List.fold_left (fun accu x -> accu + String.length x) 0 msg )
|
||||
/. 8192. /. 1024.
|
||||
in
|
||||
let msg =
|
||||
Zmq.Socket.recv_all socket_out
|
||||
in
|
||||
let t1 = Unix.gettimeofday () in
|
||||
Zmq.Socket.send_all socket_in msg;
|
||||
let in_time = t1 -. t0 in
|
||||
in_time_sum := !in_time_sum +. in_time;
|
||||
in_size_sum := !in_size_sum +. in_size;
|
||||
Printf.printf " %16.2f MiB/s -- %16.2f MiB/s\n%!" (in_size /. in_time) (!in_size_sum /. !in_time_sum);
|
||||
)
|
||||
| SUB -> (fun () ->
|
||||
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||
end
|
||||
else
|
||||
begin
|
||||
match req_or_sub with
|
||||
| REQ -> (fun () ->
|
||||
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out;
|
||||
Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
|
||||
| SUB -> (fun () ->
|
||||
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||
end
|
||||
in
|
||||
*)
|
||||
|
||||
let action_in =
|
||||
match req_or_sub with
|
||||
| REQ -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||
| SUB -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||
in
|
||||
|
||||
let action_out =
|
||||
match req_or_sub with
|
||||
| REQ -> (fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
|
||||
| SUB -> (fun () -> () )
|
||||
in
|
||||
|
||||
let pollitem =
|
||||
Zmq.Poll.mask_of
|
||||
[| (socket_in, Zmq.Poll.In) |]
|
||||
[| (socket_in, Zmq.Poll.In) ; (socket_out, Zmq.Poll.In) |]
|
||||
in
|
||||
|
||||
|
||||
@ -166,12 +219,11 @@ let () =
|
||||
Zmq.Poll.poll ~timeout:1000 pollitem
|
||||
in
|
||||
|
||||
match polling.(0) with
|
||||
| Some Zmq.Poll.In -> action ()
|
||||
| None -> ()
|
||||
| Some Zmq.Poll.In_out
|
||||
| Some Zmq.Poll.Out -> ()
|
||||
|
||||
match polling with
|
||||
| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
|
||||
| [| _ ; Some Zmq.Poll.In |] -> action_out ()
|
||||
| [| Some Zmq.Poll.In ; _ |] -> action_in ()
|
||||
| _ -> ()
|
||||
done;
|
||||
|
||||
Zmq.Socket.close socket_in;
|
||||
@ -277,7 +329,7 @@ let () =
|
||||
match arg with
|
||||
| EZFIO x ->
|
||||
begin
|
||||
Printf.sprintf "tar -zcf %s %s" temp_file x
|
||||
Printf.sprintf "tar --exclude=\"*.gz.*\" -zcf %s %s" temp_file x
|
||||
|> Sys.command |> ignore;
|
||||
let fd =
|
||||
Unix.openfile temp_file [Unix.O_RDONLY] 0o640
|
||||
@ -363,12 +415,21 @@ let () =
|
||||
|> Zmq.Socket.send socket_in
|
||||
in
|
||||
|
||||
Printf.printf "On remote hosts, create ssh tunnel using:
|
||||
ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s\n%!"
|
||||
Printf.printf "
|
||||
On remote hosts, create ssh tunnel using:
|
||||
ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s &
|
||||
Or from this host connect to clients using:
|
||||
ssh -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d <host> &
|
||||
%!"
|
||||
(port ) localhost (localport )
|
||||
(port+1) localhost (localport+1)
|
||||
(port+2) localhost (localport+2)
|
||||
(port+9) localhost (localport+9)
|
||||
(Unix.gethostname ());
|
||||
(Unix.gethostname ())
|
||||
(port ) (localport )
|
||||
(port+1) (localport+1)
|
||||
(port+2) (localport+2)
|
||||
(port+9) (localport+9);
|
||||
Printf.printf "Ready\n%!";
|
||||
while !run_status do
|
||||
|
||||
|
||||
@ -58,7 +58,7 @@ let input_data = "
|
||||
|
||||
* Det_number_max : int
|
||||
assert (x > 0) ;
|
||||
if (x > 50_00_000_000) then
|
||||
if (x > 50_000_000_000) then
|
||||
warning \"More than 50 billion determinants\";
|
||||
|
||||
* States_number : int
|
||||
|
||||
@ -79,7 +79,7 @@ let get s =
|
||||
| Ao_basis ->
|
||||
f Ao_basis.(read, to_rst)
|
||||
| Determinants_by_hand ->
|
||||
f Determinants_by_hand.(read_maybe, to_rst)
|
||||
f Determinants_by_hand.(read ~full:false, to_rst)
|
||||
{section_to_rst}
|
||||
end
|
||||
with
|
||||
|
||||
@ -2,6 +2,29 @@ use bitmasks
|
||||
integer function number_of_holes(key_in)
|
||||
BEGIN_DOC
|
||||
! Function that returns the number of holes in the inact space
|
||||
!
|
||||
! popcnt(
|
||||
! xor(
|
||||
! iand(
|
||||
! reunion_of_core_inact_bitmask(1,1),
|
||||
! xor(
|
||||
! key_in(1,1),
|
||||
! iand(
|
||||
! key_in(1,1),
|
||||
! cas_bitmask(1,1,1))
|
||||
! )
|
||||
! ),
|
||||
! reunion_of_core_inact_bitmask(1,1)) )
|
||||
!
|
||||
! (key_in && cas_bitmask)
|
||||
! +---------------------+
|
||||
! electrons in cas xor key_in
|
||||
! +---------------------------------+
|
||||
! electrons outside of cas && reunion_of_core_inact_bitmask
|
||||
! +------------------------------------------------------------------+
|
||||
! electrons in the core/inact space xor reunion_of_core_inact_bitmask
|
||||
! +---------------------------------------------------------------------------------+
|
||||
! holes
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
@ -78,22 +101,6 @@ integer function number_of_holes(key_in)
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) )
|
||||
else if(N_int == 8)then
|
||||
number_of_holes = number_of_holes &
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) )&
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) )
|
||||
else
|
||||
do i = 1, N_int
|
||||
number_of_holes = number_of_holes &
|
||||
@ -108,7 +115,7 @@ integer function number_of_holes(key_in)
|
||||
) &
|
||||
) &
|
||||
), reunion_of_core_inact_bitmask(i,1)) ) &
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) )
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
@ -141,8 +141,8 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
|
||||
b%cur=0
|
||||
|
||||
! ! Try to adjust n_tasks around nproc/2 seconds per job
|
||||
! n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
|
||||
n_tasks = 1
|
||||
n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
|
||||
! n_tasks = 1
|
||||
end do
|
||||
|
||||
integer, external :: disconnect_from_taskserver
|
||||
|
||||
@ -84,7 +84,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
||||
if(ctask > 0) then
|
||||
call sort_selection_buffer(buf)
|
||||
! call merge_selection_buffers(buf,buf2)
|
||||
print *, task_id(1), pt2(1), buf%cur, ctask
|
||||
!print *, task_id(1), pt2(1), buf%cur, ctask
|
||||
call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
|
||||
! buf%mini = buf2%mini
|
||||
pt2(:) = 0d0
|
||||
|
||||
@ -66,6 +66,12 @@ interface: ezfio
|
||||
doc: Number of determinants in the current wave function
|
||||
type: integer
|
||||
|
||||
[n_det_qp_edit]
|
||||
interface: ezfio
|
||||
doc: Number of determinants to print in qp_edit
|
||||
type: integer
|
||||
interface: ezfio
|
||||
|
||||
[psi_coef]
|
||||
interface: ezfio
|
||||
doc: Coefficients of the wave function
|
||||
@ -78,6 +84,18 @@ doc: Determinants of the variational space
|
||||
type: integer*8
|
||||
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
|
||||
|
||||
[psi_coef_qp_edit]
|
||||
interface: ezfio
|
||||
doc: Coefficients of the wave function
|
||||
type: double precision
|
||||
size: (determinants.n_det_qp_edit,determinants.n_states)
|
||||
|
||||
[psi_det_qp_edit]
|
||||
interface: ezfio
|
||||
doc: Determinants of the variational space
|
||||
type: integer*8
|
||||
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det_qp_edit)
|
||||
|
||||
[expected_s2]
|
||||
interface: ezfio
|
||||
doc: Expected value of |S^2|
|
||||
|
||||
@ -269,7 +269,6 @@ subroutine save_natural_mos
|
||||
END_DOC
|
||||
call set_natural_mos
|
||||
call save_mos
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
@ -44,6 +44,16 @@ BEGIN_PROVIDER [ integer, N_det ]
|
||||
ASSERT (N_det > 0)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_qp_edit ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of determinants to print in qp_edit
|
||||
END_DOC
|
||||
|
||||
N_det_qp_edit = min(N_det,10000)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, max_degree_exc]
|
||||
implicit none
|
||||
integer :: i,degree
|
||||
@ -504,12 +514,16 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||
integer*8, allocatable :: psi_det_save(:,:,:)
|
||||
double precision, allocatable :: psi_coef_save(:,:)
|
||||
|
||||
integer :: i,j,k
|
||||
double precision :: accu_norm
|
||||
integer :: i,j,k, ndet_qp_edit
|
||||
|
||||
if (mpi_master) then
|
||||
ndet_qp_edit = min(ndet,N_det_qp_edit)
|
||||
|
||||
call ezfio_set_determinants_N_int(N_int)
|
||||
call ezfio_set_determinants_bit_kind(bit_kind)
|
||||
call ezfio_set_determinants_N_det(ndet)
|
||||
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
|
||||
call ezfio_set_determinants_n_states(nstates)
|
||||
call ezfio_set_determinants_mo_label(mo_label)
|
||||
|
||||
@ -522,10 +536,10 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||
enddo
|
||||
enddo
|
||||
call ezfio_set_determinants_psi_det(psi_det_save)
|
||||
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
||||
deallocate (psi_det_save)
|
||||
|
||||
allocate (psi_coef_save(ndet,nstates))
|
||||
double precision :: accu_norm
|
||||
do k=1,nstates
|
||||
do i=1,ndet
|
||||
psi_coef_save(i,k) = psicoef(i,k)
|
||||
@ -535,6 +549,18 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||
|
||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||
deallocate (psi_coef_save)
|
||||
|
||||
allocate (psi_coef_save(ndet_qp_edit,nstates))
|
||||
do k=1,nstates
|
||||
do i=1,ndet_qp_edit
|
||||
psi_coef_save(i,k) = psicoef(i,k)
|
||||
enddo
|
||||
call normalize(psi_coef_save(1,k),ndet_qp_edit)
|
||||
enddo
|
||||
|
||||
call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
|
||||
deallocate (psi_coef_save)
|
||||
|
||||
call write_int(6,ndet,'Saved determinants')
|
||||
endif
|
||||
end
|
||||
@ -559,11 +585,14 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
|
||||
integer :: N_int2
|
||||
equivalence (det_8, det_bk)
|
||||
|
||||
integer :: i,k
|
||||
integer :: i,j,k, ndet_qp_edit
|
||||
|
||||
if (mpi_master) then
|
||||
ndet_qp_edit = min(ndetsave,N_det_qp_edit)
|
||||
call ezfio_set_determinants_N_int(N_int)
|
||||
call ezfio_set_determinants_bit_kind(bit_kind)
|
||||
call ezfio_set_determinants_N_det(ndetsave)
|
||||
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
|
||||
call ezfio_set_determinants_n_states(nstates)
|
||||
call ezfio_set_determinants_mo_label(mo_label)
|
||||
|
||||
@ -584,6 +613,7 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
|
||||
enddo
|
||||
enddo
|
||||
call ezfio_set_determinants_psi_det(psi_det_save)
|
||||
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
||||
deallocate (psi_det_save)
|
||||
|
||||
allocate (psi_coef_save(ndetsave,nstates))
|
||||
@ -605,8 +635,30 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
|
||||
enddo
|
||||
|
||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||
call write_int(6,ndet,'Saved determinants')
|
||||
deallocate (psi_coef_save)
|
||||
|
||||
allocate (psi_coef_save(ndet_qp_edit,nstates))
|
||||
accu_norm = 0.d0
|
||||
do k=1,nstates
|
||||
do i=1,ndet_qp_edit
|
||||
accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
|
||||
psi_coef_save(i,k) = psicoef(index_det_save(i),k)
|
||||
enddo
|
||||
enddo
|
||||
do k = 1, nstates
|
||||
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
||||
enddo
|
||||
do k=1,nstates
|
||||
do i=1,ndet_qp_edit
|
||||
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||
deallocate (psi_coef_save)
|
||||
|
||||
call write_int(6,ndet,'Saved determinants')
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
|
||||
@ -37,6 +37,7 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
|
||||
gama = 0.031091d0
|
||||
! correlation energy lsda1
|
||||
call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
|
||||
|
||||
! correlation energy per particle
|
||||
e_c_lsda1 = e_c_lsda1/rho
|
||||
xi = spin_d/rho
|
||||
@ -62,6 +63,7 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
|
||||
g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0
|
||||
h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
|
||||
! interpolation function
|
||||
|
||||
if(cst_1alph.gt.0.d0)then
|
||||
fc_alpha = dexp(-c_1c * alpha * inv_1alph)
|
||||
else
|
||||
@ -87,6 +89,7 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
|
||||
ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
|
||||
end
|
||||
|
||||
|
||||
double precision function beta_rs(rs)
|
||||
implicit none
|
||||
double precision, intent(in) ::rs
|
||||
|
||||
@ -36,24 +36,24 @@ function run_stoch() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file f2.ezfio
|
||||
qp set_frozen_core
|
||||
run_stoch -199.30496 1.e-4
|
||||
run_stoch -199.30486 1.e-4
|
||||
}
|
||||
|
||||
@test "NH3" { # 10.6657s
|
||||
qp set_file nh3.ezfio
|
||||
qp set_mo_class --core="[1-4]" --act="[5-72]"
|
||||
run -56.244753429144986 1.e-5
|
||||
run -56.244753429144986 1.e-4
|
||||
}
|
||||
|
||||
@test "DHNO" { # 11.4721s
|
||||
qp set_file dhno.ezfio
|
||||
qp set_mo_class --core="[1-7]" --act="[8-64]"
|
||||
run -130.459020029816 1.e-5
|
||||
run -130.459020029816 1.e-4
|
||||
}
|
||||
|
||||
@test "HCO" { # 12.2868s
|
||||
qp set_file hco.ezfio
|
||||
run -113.297494345682 2.e-05
|
||||
run -113.297494345682 1.e-4
|
||||
}
|
||||
|
||||
@test "H2O2" { # 12.9214s
|
||||
@ -65,82 +65,82 @@ function run_stoch() {
|
||||
@test "HBO" { # 13.3144s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file hbo.ezfio
|
||||
run -100.214185815312 1.e-5
|
||||
run -100.212829869715 1.e-4
|
||||
}
|
||||
|
||||
@test "H2O" { # 11.3727s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h2o.ezfio
|
||||
run -76.2359268957699 2.e-5
|
||||
run -76.2359268957699 1.e-4
|
||||
}
|
||||
|
||||
@test "ClO" { # 13.3755s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clo.ezfio
|
||||
run -534.546005867797 5.e-5
|
||||
run -534.545881614967 1.e-4
|
||||
}
|
||||
|
||||
@test "SO" { # 13.4952s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file so.ezfio
|
||||
run -26.0124797722154 1.e-5
|
||||
run -26.0158153138924 1.e-4
|
||||
}
|
||||
|
||||
@test "H2S" { # 13.6745s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h2s.ezfio
|
||||
run -398.859480581924 1.e-5
|
||||
run -398.859168655255 1.e-4
|
||||
}
|
||||
|
||||
@test "OH" { # 13.865s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file oh.ezfio
|
||||
run -75.6119887538831 1.e-05
|
||||
run -75.6120779012574 1.e-4
|
||||
}
|
||||
|
||||
@test "SiH2_3B1" { # 13.938ss
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file sih2_3b1.ezfio
|
||||
run -290.017539006762 1.e-5
|
||||
run -290.017539006762 1.e-4
|
||||
}
|
||||
|
||||
@test "H3COH" { # 14.7299s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h3coh.ezfio
|
||||
run -115.205054063687 1.e-5
|
||||
run -115.205941463667 1.e-4
|
||||
}
|
||||
|
||||
@test "SiH3" { # 15.99s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file sih3.ezfio
|
||||
run -5.57269434557089 2.e-05
|
||||
run -5.57241217753818 1.e-4
|
||||
}
|
||||
|
||||
@test "CH4" { # 16.1612s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file ch4.ezfio
|
||||
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
|
||||
run -40.2409059687324 2.e-5
|
||||
run -40.2409678239136 1.e-4
|
||||
}
|
||||
|
||||
@test "ClF" { # 16.8864s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clf.ezfio
|
||||
run -559.170406471496 1.e-5
|
||||
run -559.170272077166 1.e-4
|
||||
}
|
||||
|
||||
@test "SO2" { # 17.5645s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file so2.ezfio
|
||||
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
||||
run -41.5746738713298 5.e-5
|
||||
run -41.5746738713298 1.e-4
|
||||
}
|
||||
|
||||
@test "C2H2" { # 17.6827s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file c2h2.ezfio
|
||||
qp set_mo_class --act="[1-30]" --del="[31-36]"
|
||||
run -12.3670840202635 2.e-5
|
||||
run -12.3656179738175 1.e-4
|
||||
}
|
||||
|
||||
@test "N2" { # 18.0198s
|
||||
@ -154,14 +154,14 @@ function run_stoch() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file n2h4.ezfio
|
||||
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
|
||||
run -111.367234092521 2.e-5
|
||||
run -111.367332681559 1.e-4
|
||||
}
|
||||
|
||||
@test "CO2" { # 21.1748s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file co2.ezfio
|
||||
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
|
||||
run -187.969676381867 1.e-5
|
||||
run -187.968599504402 1.e-4
|
||||
}
|
||||
|
||||
|
||||
@ -169,13 +169,13 @@ function run_stoch() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file cu_nh3_4_2plus.ezfio
|
||||
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
|
||||
run -1862.98610987882 1.e-05
|
||||
run -1862.98614665139 1.e-04
|
||||
}
|
||||
|
||||
@test "HCN" { # 20.3273s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file hcn.ezfio
|
||||
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
|
||||
run -93.0799328685679 2.e-5
|
||||
run -93.0728641601823 1.e-4
|
||||
}
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user