Merge branch 'master' into features_periodic

configure

@@ -15,13 +15,13 @@ unset CCXX
 export CC=gcc
 
 
-# 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"
@@ -178,6 +178,19 @@ 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 ""
@@ -343,18 +356,6 @@ 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
@@ -362,7 +363,6 @@ EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file bse.tar.gz
               pip install -e basis_set_exchange-*
-EOF
     elif [[ ${PACKAGE} = zlib ]] ; then
 
             download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
@@ -468,12 +468,6 @@ 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."

src/determinants/occ_pattern.irp.f

@@ -442,7 +442,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
  endif
 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) ]