PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:53:54 +01:00
Code Releases Activity

Merge branch 'master' into features_spack

Browse Source
This commit is contained in:
Anthony Scemama 2020-02-20 20:56:36 +01:00
commit a05ee8f97a
3 changed files with 16 additions and 21 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

35
configure vendored
View File

@ -11,13 +11,13 @@ echo "QP_ROOT="$QP_ROOT
# When updating version, update also etc files # /!\ When updating version, update also etc files
EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz" DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz" BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz"
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz" IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
@ -174,6 +174,19 @@ function find_dir() {
} }
# Extract EZFIO if needed
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
if [[ ${EZFIO} = $(not_found) ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file ${EZFIO_TGZ}
rm -rf ezfio
mv EZFIO ezfio
EOF
fi
if [[ "${PACKAGES}.x" != ".x" ]] ; then if [[ "${PACKAGES}.x" != ".x" ]] ; then
printf "\e[0;31m" printf "\e[0;31m"
echo "" echo ""
@ -341,18 +354,6 @@ EOF
fi fi
elif [[ ${PACKAGE} = ezfio ]] ; then
download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file ezfio.tar.gz
rm -f ezfio.tar.gz
rm -rf ezfio
mv EZFIO-* ezfio
EOF
elif [[ ${PACKAGE} = bse ]] ; then elif [[ ${PACKAGE} = bse ]] ; then
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
@ -466,12 +467,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then
fail fail
fi fi
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
if [[ ${EZFIO} = $(not_found) ]] ; then
error "EZFIO (ezfio) is not installed."
fail
fi
ZLIB=$(find_lib -lz) ZLIB=$(find_lib -lz)
if [[ ${ZLIB} = $(not_found) ]] ; then if [[ ${ZLIB} = $(not_found) ]] ; then
error "Zlib (zlib) is not installed." error "Zlib (zlib) is not installed."

BIN
external/EZFIO.1.6.2.tar.gz vendored Normal file
View File

Binary file not shown.

2
src/determinants/occ_pattern.irp.f
View File

@ -424,7 +424,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ] BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
&BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ] &BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ] &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ] &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]