diff --git a/configure b/configure index 39c888f3..ce2e9a39 100755 --- a/configure +++ b/configure @@ -11,13 +11,13 @@ echo "QP_ROOT="$QP_ROOT -# When updating version, update also etc files +# /!\ When updating version, update also etc files +EZFIO_TGZ="EZFIO.1.6.2.tar.gz" BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz" BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz" -EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz" F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz" @@ -174,6 +174,19 @@ function find_dir() { } +# Extract EZFIO if needed +EZFIO=$(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 printf "\e[0;31m" echo "" @@ -341,18 +354,6 @@ EOF 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 download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz @@ -466,12 +467,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then fail fi -EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio) -if [[ ${EZFIO} = $(not_found) ]] ; then - error "EZFIO (ezfio) is not installed." - fail -fi - ZLIB=$(find_lib -lz) if [[ ${ZLIB} = $(not_found) ]] ; then error "Zlib (zlib) is not installed." diff --git a/external/EZFIO.1.6.2.tar.gz b/external/EZFIO.1.6.2.tar.gz new file mode 100644 index 00000000..f364f88f Binary files /dev/null and b/external/EZFIO.1.6.2.tar.gz differ diff --git a/src/determinants/occ_pattern.irp.f b/src/determinants/occ_pattern.irp.f index 6e6f9c9f..d4d8c42b 100644 --- a/src/determinants/occ_pattern.irp.f +++ b/src/determinants/occ_pattern.irp.f @@ -424,7 +424,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ] enddo 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 [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ] &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]