diff --git a/configure b/configure index aa27ffa4..dc0ca9f7 100755 --- a/configure +++ b/configure @@ -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 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/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index 083db4de..b4a78bde 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -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 ""; - 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 ""; @@ -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 = diff --git a/src/cipsi/slave_cipsi.irp.f b/src/cipsi/slave_cipsi.irp.f index 3e33dfa8..e9990986 100644 --- a/src/cipsi/slave_cipsi.irp.f +++ b/src/cipsi/slave_cipsi.irp.f @@ -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')