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https://github.com/QuantumPackage/qp2.git
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print_energy.irp.f
This commit is contained in:
parent
547fea1d58
commit
3cf55e2676
44
configure
vendored
44
configure
vendored
@ -1,4 +1,4 @@
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#!/bin/bash
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#!/bin/bash
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#
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#
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# Quantum Package configuration script
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# Quantum Package configuration script
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#
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#
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@ -45,7 +45,7 @@ Usage:
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Options:
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Options:
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-c, --config=<file> Define a COMPILATION configuration file,
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-c, --config=<file> Define a COMPILATION configuration file,
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in "${QP_ROOT}/config/".
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in "${QP_ROOT}/config/".
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-h, --help Print the HELP message
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-h, --help Print the HELP message
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-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
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-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
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no support will be provided for the installation of
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no support will be provided for the installation of
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@ -73,7 +73,7 @@ function execute () {
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while read -r line; do
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while read -r line; do
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echo " " $line
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echo " " $line
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_command+="${line} ;"
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_command+="${line} ;"
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done
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done
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sleep 1
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sleep 1
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echo ""
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echo ""
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printf "\e[0;94m"
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printf "\e[0;94m"
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@ -87,7 +87,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto
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while true ; do
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while true ; do
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case "$1" in
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case "$1" in
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-c|--config)
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-c|--config)
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case "$2" in
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case "$2" in
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"") help ; break;;
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"") help ; break;;
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*) if [[ -f $2 ]] ; then
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*) if [[ -f $2 ]] ; then
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@ -96,15 +96,15 @@ while true ; do
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error "error: configuration file $2 not found."
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error "error: configuration file $2 not found."
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exit 1
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exit 1
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fi
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fi
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esac
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esac
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shift 2;;
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shift 2;;
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-i|--install)
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-i|--install)
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case "$2" in
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case "$2" in
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"") help ; break;;
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"") help ; break;;
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*) PACKAGES="${PACKAGE} $2"
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*) PACKAGES="${PACKAGE} $2"
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esac
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esac
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shift 2;;
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shift 2;;
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-h|-help|--help)
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-h|-help|--help)
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help
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help
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exit 0;;
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exit 0;;
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--) shift ; break ;;
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--) shift ; break ;;
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@ -183,7 +183,7 @@ EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
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if [[ ${EZFIO} = $(not_found) ]] ; then
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if [[ ${EZFIO} = $(not_found) ]] ; then
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execute << EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file ${EZFIO_TGZ}
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tar --gunzip --extract --file ${EZFIO_TGZ}
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rm -rf ezfio
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rm -rf ezfio
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mv EZFIO ezfio
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mv EZFIO ezfio
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EOF
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EOF
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@ -237,7 +237,7 @@ EOF
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./configure --prefix=$QP_ROOT && make -j 8
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./configure --prefix=$QP_ROOT && make -j 8
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make install
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make install
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EOF
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EOF
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elif [[ ${PACKAGE} = libcap ]] ; then
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elif [[ ${PACKAGE} = libcap ]] ; then
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download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
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download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
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@ -272,7 +272,7 @@ EOF
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cd irpf90-*
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cd irpf90-*
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make
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make
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EOF
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EOF
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elif [[ ${PACKAGE} = zeromq ]] ; then
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elif [[ ${PACKAGE} = zeromq ]] ; then
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@ -303,7 +303,7 @@ EOF
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cp f77_zmq_free.h "\${QP_ROOT}"/include
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cp f77_zmq_free.h "\${QP_ROOT}"/include
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EOF
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EOF
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elif [[ ${PACKAGE} = ocaml ]] ; then
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elif [[ ${PACKAGE} = ocaml ]] ; then
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download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
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download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
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@ -316,7 +316,7 @@ EOF
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rm -rf ${HOME}/.opam
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rm -rf ${HOME}/.opam
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fi
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fi
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export OPAMROOT=${HOME}/.opam
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export OPAMROOT=${HOME}/.opam
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cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
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cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
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${QP_ROOT}/bin
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${QP_ROOT}/bin
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@ -336,13 +336,13 @@ EOF
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# Conventional commands
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# Conventional commands
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execute << EOF
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execute << EOF
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chmod +x "${QP_ROOT}"/external/opam_installer.sh
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chmod +x "${QP_ROOT}"/external/opam_installer.sh
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"${QP_ROOT}"/external/opam_installer.sh --no-backup
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"${QP_ROOT}"/external/opam_installer.sh --no-backup
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EOF
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EOF
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execute << EOF
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execute << EOF
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rm --force ${QP_ROOT}/bin/opam
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rm --force ${QP_ROOT}/bin/opam
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export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
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export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
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echo ${QP_ROOT}/bin \
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echo ${QP_ROOT}/bin \
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| sh ${QP_ROOT}/external/opam_installer.sh
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| sh ${QP_ROOT}/external/opam_installer.sh
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EOF
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EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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rm ${QP_ROOT}/external/opam_installer.sh
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# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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@ -355,7 +355,7 @@ EOF
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EOF
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EOF
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fi
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fi
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elif [[ ${PACKAGE} = bse ]] ; then
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elif [[ ${PACKAGE} = bse ]] ; then
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download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
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download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
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@ -376,13 +376,13 @@ EOF
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make && make install
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make && make install
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EOF
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EOF
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elif [[ ${PACKAGE} = docopt ]] ; then
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elif [[ ${PACKAGE} = docopt ]] ; then
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download ${DOCOPT_URL} "${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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execute << EOF
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cd "\${QP_ROOT}"/external
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file docopt.tar.gz
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tar --gunzip --extract --file docopt.tar.gz
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mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
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mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
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rm --recursive --force -- docopt-*/ docopt.tar.gz
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rm --recursive --force -- docopt-*/ docopt.tar.gz
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EOF
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EOF
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@ -393,7 +393,7 @@ EOF
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download ${RESULTS_URL} "${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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execute << EOF
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cd "\${QP_ROOT}"/external
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file resultsFile.tar.gz
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tar --gunzip --extract --file resultsFile.tar.gz
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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rm --recursive --force resultsFile-* resultsFile.tar.gz
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rm --recursive --force resultsFile-* resultsFile.tar.gz
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EOF
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EOF
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@ -403,7 +403,7 @@ EOF
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download ${BATS_URL} "${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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execute << EOF
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cd "\${QP_ROOT}"/external
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cd "\${QP_ROOT}"/external
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tar -zxf bats.tar.gz
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tar -zxf bats.tar.gz
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( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
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( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
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rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
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rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
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EOF
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EOF
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@ -515,15 +515,15 @@ fi
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if [[ -f ${QP_ROOT}/build.ninja ]] ; then
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if [[ -f ${QP_ROOT}/build.ninja ]] ; then
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[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
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[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
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else
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else
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echo ""
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echo ""
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echo "${QP_ROOT}/build.ninja does not exist,"
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echo "${QP_ROOT}/build.ninja does not exist,"
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echo "you need to specify the COMPILATION configuration file."
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echo "you need to specify the COMPILATION configuration file."
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echo "See ./configure --help for more details."
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echo "See ./configure --help for more details."
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echo ""
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echo ""
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fi
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fi
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exit 0
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exit 0
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34
src/tools/print_energy.irp.f
Normal file
34
src/tools/print_energy.irp.f
Normal file
@ -0,0 +1,34 @@
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program print_wf
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implicit none
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BEGIN_DOC
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! Prints the energy of the wave function stored in the |EZFIO| directory.
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END_DOC
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! this has to be done in order to be sure that N_det, psi_det and
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! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
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read_wf = .True.
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touch read_wf
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call run
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end
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subroutine run
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implicit none
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integer :: i
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double precision :: i_H_psi_array(N_states)
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double precision :: E(N_states)
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double precision :: norm(N_states)
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E(:) = nuclear_repulsion
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norm(:) = 0.d0
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do i=1,N_det
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call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
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size(psi_coef,1), N_states, i_H_psi_array)
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norm(:) += psi_coef(i,:)**2
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E(:) += i_H_psi_array(:) * psi_coef(i,:)
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enddo
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print *, 'Energy:'
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do i=1,N_states
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print *, E(i)/norm(i)
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enddo
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end
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