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cc0620ee32
...
a07c4a98f2
@ -4,7 +4,7 @@ rule compile_ezfio
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pool = console
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pool = console
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rule build_properties_config
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rule build_properties_config
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command = bash -c "source qmcchemrc ; exec python2 ./scripts/create_properties_ezfio.py"
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command = bash -c "source qmcchemrc ; exec python ./scripts/create_properties_ezfio.py"
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pool = console
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pool = console
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rule compile_irpf90
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rule compile_irpf90
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@ -5,13 +5,10 @@
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URL_OPAM ="https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh"
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URL_OPAM ="https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh"
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URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.6.7.tar.gz"
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URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.6.7.tar.gz"
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URL_EZFIO ="https://gitlab.com/scemama/EZFIO/-/archive/v1.3.3/EZFIO-v1.3.3.tar.gz"
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URL_EZFIO ="https://github.com/scemama/EZFIO/archive/v1.3.1.tar.gz"
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#URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz"
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URL_ZMQ ="http://download.zeromq.org/zeromq-4.1.4.tar.gz"
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URL_ZMQ ="http://download.zeromq.org/zeromq-4.1.4.tar.gz"
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URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/4.1.4.tar.gz"
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URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/4.1.4.tar.gz"
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#URL_ZMQ ="https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz"
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#URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
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# Rules
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# Rules
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#######
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#######
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@ -52,7 +49,6 @@ build _build/irpf90.ok ../bin/irpman ../bin/irpf90: install | Downloads/irpf90.t
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target = irpf90
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target = irpf90
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descr = IRPF90
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descr = IRPF90
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#build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
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build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
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build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
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target = zmq
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target = zmq
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descr = ZeroMQ
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descr = ZeroMQ
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@ -61,7 +57,7 @@ build _build/ezfio.ok: install | Downloads/ezfio.tar.gz _build/irpf90.ok ../bin
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target = ezfio
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target = ezfio
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descr = EZFIO
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descr = EZFIO
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build _build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so: install | Downloads/f77_zmq.tar.gz _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
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build _build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so: install | Downloads/f77_zmq.tar.gz _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
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target = f77_zmq
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target = f77_zmq
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descr = Fortran ZeroMQ interface
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descr = Fortran ZeroMQ interface
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@ -73,7 +69,7 @@ build _build/ocaml.ok ../bin/opam: install | Downloads/opam_installer.sh _build
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target = ocaml
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target = ocaml
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descr = OCaml compiler
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descr = OCaml compiler
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build _build/ocaml_zmq.ok: install | ../bin/opam ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/ocaml.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
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build _build/ocaml_zmq.ok: install | ../bin/opam ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/ocaml.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
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target = ocaml_zmq
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target = ocaml_zmq
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descr = OCaml ZeroMQ interface
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descr = OCaml ZeroMQ interface
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@ -5,18 +5,17 @@ function _install()
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{
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{
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cd .. ; QMCCHEM_PATH="$PWD" ; cd -
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cd .. ; QMCCHEM_PATH="$PWD" ; cd -
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set +u
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set +u
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export C_INCLUDE_PATH="${C_INCLUDE_PATH}":../../../include
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export C_INCLUDE_PATH="${C_INCLUDE_PATH}":../../../lib
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set -e
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set -e
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set -u
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set -u
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cd "${BUILD}"
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cd "${BUILD}"
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export ZMQ_H="${QMCCHEM_PATH}"/include/zmq.h
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export ZMQ_H="${QMCCHEM_PATH}"/lib/zmq.h
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cp "${ZMQ_H}" .
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cp "${ZMQ_H}" .
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make -j 8
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make -j 8
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cd -
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cd -
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rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so
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rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so
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cp "${BUILD}"/libf77zmq.{a,so} ../lib/
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cp "${BUILD}"/libf77zmq.{a,so} ../lib/
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cp "${BUILD}"/f77_zmq.h ../src/ZMQ/
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cp "${BUILD}"/f77_zmq.h ../src/ZMQ/
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# cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/f77_zmq.h
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return 0
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return 0
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}
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}
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@ -10,10 +10,8 @@ function _install()
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set -e
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set -e
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set -u
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set -u
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cd "${BUILD}"
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cd "${BUILD}"
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./autogen.sh
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./configure --without-libsodium
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./configure --without-libsodium --prefix=${QMCCHEM_PATH} --disable-libunwind
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make -j 8
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make -j 8
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make install
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cd -
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cd -
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rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION}
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rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION}
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cp "${BUILD}"/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/
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cp "${BUILD}"/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/
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@ -9,16 +9,6 @@ let to_string = function
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| Srun -> "srun"
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| Srun -> "srun"
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| Bash -> "env"
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| Bash -> "env"
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| MPI -> Lazy.force Qmcchem_config.mpirun
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| MPI -> Lazy.force Qmcchem_config.mpirun
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(*
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let to_string = function
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| MPI
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| Srun -> String.concat ~sep:" " [ Lazy.force Qmcchem_config.mpirun ;
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match Sys.getenv "QMCCHEM_MPIRUN_FLAGS" with
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| None -> ""
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| Some p -> p
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]
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| Bash -> "env"
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*)
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(** Find the launcher for the current job scheduler *)
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(** Find the launcher for the current job scheduler *)
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@ -83,7 +83,7 @@ let hostname = lazy (
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try
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try
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Unix.gethostname ()
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Unix.gethostname ()
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with
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with
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| _ -> "localhost"
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| _ -> "127.0.0.1"
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)
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)
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@ -35,7 +35,7 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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if (start_dataserver) then
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if (start_dataserver) then
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begin
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begin
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(* Reset socket address in EZFIO *)
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(* Reset socket address in EZFIO *)
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Ezfio.set_simulation_http_server "tcp://localhost:65534";
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Ezfio.set_simulation_http_server "tcp://127.0.0.1:65534";
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(* Start the data server *)
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(* Start the data server *)
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@ -49,7 +49,6 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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end;
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end;
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(*
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(* Check if the Zmq Rep socket is open *)
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(* Check if the Zmq Rep socket is open *)
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let test_open_rep_socket () =
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let test_open_rep_socket () =
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let zmq_context =
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let zmq_context =
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@ -60,22 +59,22 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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and address =
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and address =
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Ezfio.get_simulation_http_server ()
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Ezfio.get_simulation_http_server ()
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in
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in
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Zmq.Socket.set_receive_timeout socket 100;
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let reply =
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let reply =
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try
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try
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(
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(
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Zmq.Socket.set_receive_timeout socket 100;
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Zmq.Socket.connect socket address;
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Zmq.Socket.connect socket address;
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Zmq.Socket.send socket (Message.(to_string Test));
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Zmq.Socket.send socket (Message.(to_string Test));
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Zmq.Socket.recv socket
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Zmq.Socket.recv socket
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) with
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) with
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| Unix.Unix_error _ ->
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| Unix.Unix_error (_,_,_) ->
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begin
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begin
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"Failed"
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end
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in
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Zmq.Socket.set_linger_period socket 1 ;
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Zmq.Socket.set_linger_period socket 1 ;
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Zmq.Socket.close socket;
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Zmq.Socket.close socket;
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Zmq.Context.terminate zmq_context;
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Zmq.Context.terminate zmq_context;
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"Failed"
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end
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in
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reply = "OK"
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reply = "OK"
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in
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in
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@ -95,8 +94,6 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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in
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in
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if (not (count 300)) then
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if (not (count 300)) then
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Watchdog.kill ();
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Watchdog.kill ();
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*)
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Time.pause (Time.Span.of_sec 3.);
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(* Start the qmc processes *)
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(* Start the qmc processes *)
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@ -25,7 +25,7 @@ if [[ ${MD5} != ${REF} ]]
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then
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then
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echo ${MD5} > ${LSMD5_FILE}
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echo ${MD5} > ${LSMD5_FILE}
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echo Finding dependencies in OCaml files
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echo Finding dependencies in OCaml files
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python2 ./ninja_ocaml.py
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python ./ninja_ocaml.py
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fi
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fi
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ninja ${@}
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ninja ${@}
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@ -1,4 +1,4 @@
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#!/usr/bin/env python2
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#!/usr/bin/env python
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#
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#
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||||||
# Copyright 2015 Anthony Scemama
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# Copyright 2015 Anthony Scemama
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#
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#
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@ -218,7 +218,7 @@ GENERATED_NINJA=generated.ninja
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# Name of the auto-generated ninja file
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# Name of the auto-generated ninja file
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|
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rule create_generated
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rule create_generated
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command = python2 ./ninja_ocaml.py
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command = python ./ninja_ocaml.py
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description = Finding dependencies between modules
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description = Finding dependencies between modules
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rule run_ninja
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rule run_ninja
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@ -33,7 +33,7 @@ then
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IRPF90_FLAGS="${IRPF90_FLAGS} --ninja"
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IRPF90_FLAGS="${IRPF90_FLAGS} --ninja"
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# Check IRPF90 version
|
# Check IRPF90 version
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if [[ $( ${IRPF90} -v | python2 -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
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if [[ $( ${IRPF90} -v | python -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
|
||||||
then
|
then
|
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echo "IRPF90 version >= 1.6 required"
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echo "IRPF90 version >= 1.6 required"
|
||||||
exit -1
|
exit -1
|
||||||
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@ -25,7 +25,7 @@ if [[ ${MD5} != ${REF} ]]
|
|||||||
then
|
then
|
||||||
echo ${MD5} > ${LSMD5_FILE}
|
echo ${MD5} > ${LSMD5_FILE}
|
||||||
echo Finding dependencies in OCaml files
|
echo Finding dependencies in OCaml files
|
||||||
python2 ./ninja_ocaml.py || exit -1
|
python ./ninja_ocaml.py || exit -1
|
||||||
fi
|
fi
|
||||||
|
|
||||||
|
|
||||||
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@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/env python
|
||||||
#
|
#
|
||||||
# Creates the properties.config file in the EZFIO directory. This is
|
# Creates the properties.config file in the EZFIO directory. This is
|
||||||
# done by reading all the properties written in the src/PROPERTIES
|
# done by reading all the properties written in the src/PROPERTIES
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python2
|
#!/usr/bin/python
|
||||||
|
|
||||||
import string
|
import string
|
||||||
import os
|
import os
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python ]
|
||||||
import os
|
import os
|
||||||
from properties import properties
|
from properties import properties
|
||||||
root = os.environ['QMCCHEM_PATH']
|
root = os.environ['QMCCHEM_PATH']
|
||||||
@ -59,7 +59,7 @@ END_SHELL
|
|||||||
! DIMENSIONS
|
! DIMENSIONS
|
||||||
!==========================================================================!
|
!==========================================================================!
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
make_dims()
|
make_dims()
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
! Providers of *_block_walk
|
! Providers of *_block_walk
|
||||||
!==============================
|
!==============================
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
|
|
||||||
t = """
|
t = """
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
! Providers of *_dmc_block_walk
|
! Providers of *_dmc_block_walk
|
||||||
!==============================
|
!==============================
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
|
|
||||||
t = """
|
t = """
|
||||||
@ -67,7 +67,7 @@ END_SHELL
|
|||||||
|
|
||||||
integer :: k, i_walk, i_step
|
integer :: k, i_walk, i_step
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -150,7 +150,7 @@ END_SHELL
|
|||||||
psi_value_save(i_walk) = psi_value
|
psi_value_save(i_walk) = psi_value
|
||||||
E_loc_save(i_walk) = E_loc
|
E_loc_save(i_walk) = E_loc
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -265,7 +265,7 @@ END_SHELL
|
|||||||
factor = 1.d0/block_weight
|
factor = 1.d0/block_weight
|
||||||
SOFT_TOUCH block_weight
|
SOFT_TOUCH block_weight
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
! Providers of *_fkmc_block_walk
|
! Providers of *_fkmc_block_walk
|
||||||
!==============================
|
!==============================
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
|
|
||||||
t = """
|
t = """
|
||||||
@ -77,7 +77,7 @@ END_SHELL
|
|||||||
|
|
||||||
integer :: k, i_walk, i_step
|
integer :: k, i_walk, i_step
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -173,7 +173,7 @@ END_SHELL
|
|||||||
psi_value_save(i_walk) = psi_value
|
psi_value_save(i_walk) = psi_value
|
||||||
E_loc_save(i_walk) = E_loc
|
E_loc_save(i_walk) = E_loc
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -339,7 +339,7 @@ END_SHELL
|
|||||||
factor = 1.d0/block_weight
|
factor = 1.d0/block_weight
|
||||||
SOFT_TOUCH block_weight
|
SOFT_TOUCH block_weight
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
! Providers of *_pdmc_block_walk
|
! Providers of *_pdmc_block_walk
|
||||||
!==============================
|
!==============================
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
|
|
||||||
t = """
|
t = """
|
||||||
@ -70,7 +70,7 @@ END_SHELL
|
|||||||
|
|
||||||
integer :: k, i_walk, i_step
|
integer :: k, i_walk, i_step
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -197,7 +197,7 @@ END_SHELL
|
|||||||
! E_loc_zv(i+pdmc_n_diag+1) = pdmc_pop_weight_mult(i-1) * pdmc_weight(i_walk) * dmc_zv_weight
|
! E_loc_zv(i+pdmc_n_diag+1) = pdmc_pop_weight_mult(i-1) * pdmc_weight(i_walk) * dmc_zv_weight
|
||||||
! enddo
|
! enddo
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -299,7 +299,7 @@ END_SHELL
|
|||||||
factor = 1.d0/block_weight
|
factor = 1.d0/block_weight
|
||||||
SOFT_TOUCH block_weight
|
SOFT_TOUCH block_weight
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
! Providers of *_srmc_block_walk
|
! Providers of *_srmc_block_walk
|
||||||
!==============================
|
!==============================
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
|
|
||||||
t = """
|
t = """
|
||||||
@ -72,7 +72,7 @@ END_SHELL
|
|||||||
|
|
||||||
integer :: k, i_walk, i_step
|
integer :: k, i_walk, i_step
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -100,7 +100,9 @@ END_SHELL
|
|||||||
block_weight = 0.d0
|
block_weight = 0.d0
|
||||||
|
|
||||||
real, external :: accep_rate
|
real, external :: accep_rate
|
||||||
double precision :: delta
|
double precision :: delta, thr
|
||||||
|
|
||||||
|
thr = 2.d0/time_step_sq
|
||||||
|
|
||||||
logical :: first_loop
|
logical :: first_loop
|
||||||
first_loop = .True.
|
first_loop = .True.
|
||||||
@ -141,6 +143,7 @@ END_SHELL
|
|||||||
logical :: accepted
|
logical :: accepted
|
||||||
call brownian_step(p,q,accepted,delta_x)
|
call brownian_step(p,q,accepted,delta_x)
|
||||||
|
|
||||||
|
if ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then
|
||||||
! delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
|
! delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
|
||||||
! delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
|
! delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
|
||||||
|
|
||||||
@ -158,11 +161,6 @@ END_SHELL
|
|||||||
srmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
|
srmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
! Trick to avoid holes in DMC PES.
|
|
||||||
if (dabs(delta/E_ref) * time_step_sq > p ) then
|
|
||||||
srmc_weight(i_walk) = 1.d-1
|
|
||||||
endif
|
|
||||||
|
|
||||||
|
|
||||||
! if (accepted) then
|
! if (accepted) then
|
||||||
! ! Compute correction to past weights
|
! ! Compute correction to past weights
|
||||||
@ -188,8 +186,6 @@ END_SHELL
|
|||||||
!
|
!
|
||||||
! endif
|
! endif
|
||||||
|
|
||||||
|
|
||||||
if ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then
|
|
||||||
elec_coord(elec_num+1,1) += p*time_step
|
elec_coord(elec_num+1,1) += p*time_step
|
||||||
elec_coord(elec_num+1,2) = E_loc
|
elec_coord(elec_num+1,2) = E_loc
|
||||||
elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult
|
elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult
|
||||||
@ -214,7 +210,7 @@ END_SHELL
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -264,13 +260,6 @@ END_SHELL
|
|||||||
srmc_projection_step = 1
|
srmc_projection_step = 1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (srmc_pop_weight_mult > 1.d0/time_step_sq) then
|
|
||||||
srmc_pop_weight_mult = 1.d0
|
|
||||||
endif
|
|
||||||
if (srmc_pop_weight_mult < time_step_sq) then
|
|
||||||
srmc_pop_weight_mult = 1.d0
|
|
||||||
endif
|
|
||||||
|
|
||||||
! Eventually, recompute the weight of the population
|
! Eventually, recompute the weight of the population
|
||||||
if (srmc_projection_step == 1) then
|
if (srmc_projection_step == 1) then
|
||||||
srmc_pop_weight_mult = 1.d0
|
srmc_pop_weight_mult = 1.d0
|
||||||
@ -349,7 +338,7 @@ END_SHELL
|
|||||||
factor = 1.d0/block_weight
|
factor = 1.d0/block_weight
|
||||||
SOFT_TOUCH block_weight
|
SOFT_TOUCH block_weight
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
! Providers of *_vmc_block_walk
|
! Providers of *_vmc_block_walk
|
||||||
!==============================
|
!==============================
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
|
|
||||||
t = """
|
t = """
|
||||||
@ -39,7 +39,7 @@ END_SHELL
|
|||||||
|
|
||||||
PROVIDE time_step
|
PROVIDE time_step
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -93,7 +93,7 @@ END_SHELL
|
|||||||
block_weight += 1.d0
|
block_weight += 1.d0
|
||||||
|
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
@ -153,7 +153,7 @@ END_SHELL
|
|||||||
double precision :: factor
|
double precision :: factor
|
||||||
factor = 1.d0/block_weight
|
factor = 1.d0/block_weight
|
||||||
SOFT_TOUCH block_weight
|
SOFT_TOUCH block_weight
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
if (calc_$X) then
|
if (calc_$X) then
|
||||||
|
@ -101,7 +101,7 @@ subroutine run_qmc(cpu0)
|
|||||||
call zmq_send_real(msg,elec_coord_full,size(elec_coord_full))
|
call zmq_send_real(msg,elec_coord_full,size(elec_coord_full))
|
||||||
endif
|
endif
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
from properties import *
|
from properties import *
|
||||||
|
|
||||||
derivlist = []
|
derivlist = []
|
||||||
|
@ -351,7 +351,7 @@ subroutine get_running(do_run)
|
|||||||
return
|
return
|
||||||
else
|
else
|
||||||
|
|
||||||
timeout = 600 ! seconds
|
timeout = 5 ! seconds
|
||||||
|
|
||||||
! Polling items
|
! Polling items
|
||||||
! -------------
|
! -------------
|
||||||
|
@ -27,7 +27,7 @@ subroutine zmq_ezfio_has(cmd_in,exists)
|
|||||||
character*(4) :: buffer_size_char
|
character*(4) :: buffer_size_char
|
||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, &
|
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, &
|
||||||
len(buffer_size_char), 0)
|
len(buffer_size_char), ZMQ_SNDMORE)
|
||||||
read(buffer_size_char(1:rc),*) buffer_size
|
read(buffer_size_char(1:rc),*) buffer_size
|
||||||
|
|
||||||
logical :: w
|
logical :: w
|
||||||
@ -59,7 +59,7 @@ subroutine zmq_ezfio_get_logical(cmd_in,w,d)
|
|||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), 0)
|
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
|
||||||
read(buffer_size_char(1:rc),*) buffer_size
|
read(buffer_size_char(1:rc),*) buffer_size
|
||||||
allocate (buffer(buffer_size+1))
|
allocate (buffer(buffer_size+1))
|
||||||
buffer = ' '
|
buffer = ' '
|
||||||
@ -107,7 +107,7 @@ subroutine zmq_ezfio_get_double_precision(cmd_in,w,d)
|
|||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), 0)
|
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
|
||||||
read(buffer_size_char(1:rc),*) buffer_size
|
read(buffer_size_char(1:rc),*) buffer_size
|
||||||
allocate (buffer(buffer_size+1))
|
allocate (buffer(buffer_size+1))
|
||||||
buffer = ' '
|
buffer = ' '
|
||||||
@ -153,7 +153,7 @@ subroutine zmq_ezfio_get_integer(cmd_in,w,d)
|
|||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), 0)
|
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
|
||||||
read(buffer_size_char(1:rc),*) buffer_size
|
read(buffer_size_char(1:rc),*) buffer_size
|
||||||
allocate (buffer(buffer_size+1))
|
allocate (buffer(buffer_size+1))
|
||||||
buffer = ' '
|
buffer = ' '
|
||||||
@ -199,7 +199,7 @@ subroutine zmq_ezfio_get_integer8(cmd_in,w,d)
|
|||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), 0)
|
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
|
||||||
read(buffer_size_char(1:rc),*) buffer_size
|
read(buffer_size_char(1:rc),*) buffer_size
|
||||||
allocate (buffer(buffer_size+1))
|
allocate (buffer(buffer_size+1))
|
||||||
buffer = ' '
|
buffer = ' '
|
||||||
@ -247,7 +247,7 @@ subroutine zmq_ezfio_get_real(cmd_in,w,d)
|
|||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), 0)
|
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
|
||||||
read(buffer_size_char(1:rc),*) buffer_size
|
read(buffer_size_char(1:rc),*) buffer_size
|
||||||
allocate (buffer(buffer_size+1))
|
allocate (buffer(buffer_size+1))
|
||||||
buffer = ' '
|
buffer = ' '
|
||||||
@ -296,7 +296,7 @@ subroutine zmq_ezfio_get_character(cmd_in,w,d)
|
|||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, 'Ezfio', 5, ZMQ_SNDMORE)
|
||||||
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
rc = f77_zmq_send(zmq_to_dataserver_socket, cmd, len_trim(cmd), 0)
|
||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), 0)
|
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
|
||||||
read(buffer_size_char(1:rc),*) buffer_size
|
read(buffer_size_char(1:rc),*) buffer_size
|
||||||
allocate (buffer(buffer_size+1))
|
allocate (buffer(buffer_size+1))
|
||||||
buffer = ' '
|
buffer = ' '
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
|
|
||||||
data = [ \
|
data = [ \
|
||||||
("electrons_elec_coord_pool_size" , "integer" , "" ),
|
("electrons_elec_coord_pool_size" , "integer" , "" ),
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/python2
|
#!/usr/bin/python
|
||||||
|
|
||||||
import string
|
import string
|
||||||
import os
|
import os
|
||||||
|
Loading…
Reference in New Issue
Block a user