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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-13 16:15:18 +02:00

Merge pull request #82 from QuantumPackage/master

Bugfix
This commit is contained in:
Anthony Scemama 2020-02-12 17:37:57 -06:00 committed by GitHub
commit f481b667c5
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4 changed files with 27 additions and 11 deletions

15
configure vendored
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@ -3,9 +3,6 @@
# Quantum Package configuration script
#
unset CC
unset CXX
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
eval set -- "$TEMP"
@ -14,6 +11,10 @@ echo "QP_ROOT="$QP_ROOT
unset CC
unset CCXX
# Force GCC instead of ICC for dependencies
export CC=gcc
# When updating version, update also etc files
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
@ -26,7 +27,7 @@ IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz"
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
@ -81,7 +82,7 @@ function execute () {
}
PACKAGES=""
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt"
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
while true ; do
case "$1" in
@ -382,8 +383,8 @@ EOF
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file resultsFile.tar.gz
mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/"
rm --recursive --force resultsFile-master resultsFile.tar.gz
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
rm --recursive --force resultsFile-* resultsFile.tar.gz
EOF
elif [[ ${PACKAGE} = bats ]] ; then

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@ -1,4 +1,11 @@
# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal
# IMPORTANT NOTICE:
# Basis sets were obtained from the old EMSL Basis Set Exchange web site
# (https://bse.pnl.gov/bse/portal) in 2015. Today, the new web site
# https://www.basissetexchange.org contains updated versions of the basis
# sets with eventually the same name, but different data.
#
# Users are advised to use data from www.basissetexchange.org instead of the
# file provided in this directory.
# 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
{ opt=Optional ; short='c'; long="charge";
arg=With_arg "<int>";
doc="Total charge of the molecule. Default is 0."} ;
doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
{ opt=Optional ; short='d'; long="dummy";
arg=With_arg "<float>";
@ -686,7 +686,10 @@ If a file with the same name as the basis set exists, this file will be read. O
let charge =
match Command_line.get "charge" with
| None -> 0
| Some x -> int_of_string x
| Some x -> ( if x.[0] = 'm' then
~- (int_of_string (String.sub x 1 (String.length x - 1)))
else
int_of_string x )
in
let dummy =

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@ -117,8 +117,12 @@ subroutine run_slave_main
call mpi_print('zmq_get_dvector state_average_weight')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector selection_weight')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
pt2_e0_denominator(1:N_states) = energy(1:N_states)
TOUCH pt2_e0_denominator state_average_weight threshold_generators
TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight
if (mpi_master) then
print *, 'N_det', N_det
@ -127,6 +131,7 @@ subroutine run_slave_main
print *, 'pt2_e0_denominator', pt2_e0_denominator
print *, 'pt2_stoch_istate', pt2_stoch_istate
print *, 'state_average_weight', state_average_weight
print *, 'selection_weight', selection_weight
endif
call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time')