diff --git a/configure b/configure index e8c22483..91c02f05 100755 --- a/configure +++ b/configure @@ -15,19 +15,19 @@ 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" -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" 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" @@ -177,6 +177,19 @@ 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 "" @@ -342,16 +355,6 @@ 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 -rf ezfio - mv EZFIO-* ezfio -EOF - elif [[ ${PACKAGE} = zlib ]] ; then @@ -383,8 +386,8 @@ 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 @@ -458,12 +461,6 @@ 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/data/basis/00_README.rst b/data/basis/00_README.rst index 9d3510c3..19b9ecf3 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -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 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/determinants.irp.f b/src/determinants/determinants.irp.f index f1aab1dc..71ee3d89 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -489,25 +489,6 @@ subroutine save_wavefunction endif end -subroutine save_wavefunction_qmcpack - implicit none - use bitmasks - BEGIN_DOC - ! Save the wave function into the |EZFIO| file - END_DOC - - ! Trick to avoid re-reading the wave function every time N_det changes - ! This Trick destroys determinants when saving for qmcpack - !read_wf = .False. - - if (N_det < N_states) then - return - endif - if (mpi_master) then - call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) - endif -end - subroutine save_wavefunction_unsorted implicit none 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) ]