mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 04:33:41 +02:00
commit
f481b667c5
15
configure
vendored
15
configure
vendored
@ -3,9 +3,6 @@
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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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unset CC
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unset CXX
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TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
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TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
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eval set -- "$TEMP"
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eval set -- "$TEMP"
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@ -14,6 +11,10 @@ echo "QP_ROOT="$QP_ROOT
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unset CC
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unset CC
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unset CCXX
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unset CCXX
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# Force GCC instead of ICC for dependencies
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export CC=gcc
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# When updating version, update also etc files
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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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BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
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@ -26,7 +27,7 @@ IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar
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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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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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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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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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RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.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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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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ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
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@ -81,7 +82,7 @@ function execute () {
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}
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}
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PACKAGES=""
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PACKAGES=""
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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt"
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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
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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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@ -382,8 +383,8 @@ EOF
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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-master/resultsFile "\${QP_ROOT}/external/Python/"
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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rm --recursive --force resultsFile-master 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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elif [[ ${PACKAGE} = bats ]] ; then
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elif [[ ${PACKAGE} = bats ]] ; then
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@ -1,4 +1,11 @@
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# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal
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# IMPORTANT NOTICE:
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# Basis sets were obtained from the old EMSL Basis Set Exchange web site
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# (https://bse.pnl.gov/bse/portal) in 2015. Today, the new web site
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# https://www.basissetexchange.org contains updated versions of the basis
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# sets with eventually the same name, but different data.
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#
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# Users are advised to use data from www.basissetexchange.org instead of the
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# file provided in this directory.
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# File Name on EMSL BSE Description
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# File Name on EMSL BSE Description
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@ -644,7 +644,7 @@ If a file with the same name as the basis set exists, this file will be read. O
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{ opt=Optional ; short='c'; long="charge";
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{ opt=Optional ; short='c'; long="charge";
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arg=With_arg "<int>";
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arg=With_arg "<int>";
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doc="Total charge of the molecule. Default is 0."} ;
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doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
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{ opt=Optional ; short='d'; long="dummy";
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{ opt=Optional ; short='d'; long="dummy";
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arg=With_arg "<float>";
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arg=With_arg "<float>";
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@ -686,7 +686,10 @@ If a file with the same name as the basis set exists, this file will be read. O
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let charge =
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let charge =
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match Command_line.get "charge" with
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match Command_line.get "charge" with
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| None -> 0
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| None -> 0
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| Some x -> int_of_string x
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| Some x -> ( if x.[0] = 'm' then
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~- (int_of_string (String.sub x 1 (String.length x - 1)))
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else
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int_of_string x )
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in
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in
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let dummy =
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let dummy =
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@ -117,8 +117,12 @@ subroutine run_slave_main
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call mpi_print('zmq_get_dvector state_average_weight')
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call mpi_print('zmq_get_dvector state_average_weight')
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IRP_ENDIF
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector selection_weight')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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TOUCH pt2_e0_denominator state_average_weight threshold_generators
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TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight
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if (mpi_master) then
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if (mpi_master) then
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print *, 'N_det', N_det
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print *, 'N_det', N_det
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@ -127,6 +131,7 @@ subroutine run_slave_main
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print *, 'pt2_e0_denominator', pt2_e0_denominator
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print *, 'pt2_e0_denominator', pt2_e0_denominator
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print *, 'pt2_stoch_istate', pt2_stoch_istate
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print *, 'pt2_stoch_istate', pt2_stoch_istate
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print *, 'state_average_weight', state_average_weight
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print *, 'state_average_weight', state_average_weight
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print *, 'selection_weight', selection_weight
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endif
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endif
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call wall_time(t1)
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call wall_time(t1)
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call write_double(6,(t1-t0),'Broadcast time')
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call write_double(6,(t1-t0),'Broadcast time')
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