mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 10:05:57 +01:00
Removed all libint stuff
This commit is contained in:
commit
61daec6ee6
21
configure
vendored
21
configure
vendored
@ -77,9 +77,7 @@ d_dependency = {
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"ninja": ["g++", "python"],
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"ninja": ["g++", "python"],
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"make": [],
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"make": [],
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"p_graphviz": ["python"],
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"p_graphviz": ["python"],
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"bats": [],
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"bats": []
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"eigen": [],
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"libint": ["eigen"]
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}
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}
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from collections import namedtuple
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from collections import namedtuple
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@ -155,32 +153,23 @@ f77zmq = Info(
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# join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
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# join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
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p_graphviz = Info(
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p_graphviz = Info(
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url='{head}/xflr6/graphviz/{tail}'.format(**path_github),
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url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
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description=' Python library for graphviz',
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description=' Python library for graphviz',
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default_path=join(QP_ROOT_INSTALL, "p_graphviz"))
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default_path=join(QP_ROOT_INSTALL, "p_graphviz"))
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bats = Info(
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bats = Info(
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url='{head}/sstephenson/bats/{tail}'.format(**path_github),
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url='https://github.com/sstephenson/bats/archive/master.tar.gz',
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description=' Bash Automated Testing System',
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description=' Bash Automated Testing System',
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default_path=join(QP_ROOT_INSTALL, "bats"))
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default_path=join(QP_ROOT_INSTALL, "bats"))
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libint = Info(
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url='{head}/evaleev/libint/releases/download/v2.1.0-beta2/libint-2.1.0-beta2.tgz'.format(**path_github),
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description=' Libint is a high-performance library for computing Gaussian integrals in quantum mechanics',
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default_path=join(QP_ROOT_INSTALL, "libint"))
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eigen = Info(
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url='http://bitbucket.org/eigen/eigen/get/3.2.8.tar.gz',
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description=' Eigen is a C++ template library for linear algebra.',
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default_path=join(QP_ROOT_INSTALL, "eigen"))
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d_info = dict()
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d_info = dict()
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for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
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for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
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"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
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"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
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"zeromq", "f77zmq","bats","libint","eigen"]:
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"zeromq", "f77zmq","bats"]:
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exec ("d_info['{0}']={0}".format(m))
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exec ("d_info['{0}']={0}".format(m))
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def find_path(bin_, l_installed, var_for_qp_root=False):
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def find_path(bin_, l_installed, var_for_qp_root=False):
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"""Use the global variable
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"""Use the global variable
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* l_installed
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* l_installed
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@ -1,10 +0,0 @@
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#!/bin/bash -x
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TARGET=eigen
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function _install()
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{
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cp -R ${BUILD} . || exit 1
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}
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source scripts/build.sh
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@ -1,33 +0,0 @@
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#!/bin/bash -x
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TARGET=libint
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function _install()
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{
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cd ..
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QP_ROOT=$PWD
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cd -
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cp -R ${BUILD} . || exit 1
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cd ${TARGET}
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export CXX="g++"
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export CXXFLAGS=" -O3 -std=c++0x"
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./configure --with-cxx-optflags
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make -j 8
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cd -
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g++ -O2 -std=c++0x -DHAVE_CONFIG_H -I${PWD}/${TARGET}/include -I${QP_ROOT}/install/eigen -DPREP_LIBINT2_SKIP_BOOST -L${PWD}/${TARGET}/lib -lint2 -c ${QP_ROOT}/src/Integrals_Bielec/integral_bielec.cc
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mv integral_bielec.o ${QP_ROOT}/src/Integrals_Bielec/
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}
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BUILD=_build/${TARGET}
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rm -rf -- ${BUILD}
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mkdir ${BUILD} || exit 1
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tar -zxf Downloads/${TARGET}.tgz --strip-components=1 --directory=${BUILD} || exit 1
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_install || exit 1
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rm -rf -- ${BUILD} _build/${TARGET}.log
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exit 0
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@ -1,85 +0,0 @@
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open Core.Std
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open Qptypes
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let molecule = lazy (
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let atom_list =
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match Input.Nuclei.read () with
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| Some data -> Input.Nuclei.to_atom_list data
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| None -> failwith "No coordinate found"
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and data =
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match Input.Electrons.read () with
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| Some data -> data
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| None -> failwith "No electrons found"
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in
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{ Molecule.nuclei = atom_list;
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Molecule.elec_alpha = data.Input.Electrons.elec_alpha_num;
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Molecule.elec_beta = data.Input.Electrons.elec_beta_num
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}
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)
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let write_xyz_file libint_dir =
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assert (Sys.is_directory_exn libint_dir);
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let filename =
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Filename.concat libint_dir "xyz"
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and molecule =
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Lazy.force molecule
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in
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Out_channel.with_file filename ~f:(fun oc ->
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Molecule.to_xyz molecule
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|> Out_channel.output_string oc
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)
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let write_basis_file libint_dir =
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assert (Sys.is_directory_exn libint_dir);
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let filename =
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Filename.concat libint_dir "basis.g94"
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and molecule =
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Lazy.force molecule
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in
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let text =
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let rec substitute accu i = function
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| ele :: tail ->
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let pattern =
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Printf.sprintf "Atom %d" i
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in
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let new_string =
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String.substr_replace_first accu ~pattern ~with_:(Printf.sprintf "%s 0" ele)
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in
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substitute new_string (i+1) tail
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| [] -> accu
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in
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let accu =
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let b =
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match Input.Ao_basis.read () with
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| Some data -> Input.Ao_basis.to_basis data
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| None -> failwith "No AO basis"
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in
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Basis.to_string ~fmt:Gto.Gaussian b
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and atom_names =
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List.map molecule.Molecule.nuclei ~f:(fun x -> Element.to_string x.Atom.element)
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in
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substitute accu 1 atom_names
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in
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Out_channel.with_file filename ~f:(fun oc ->
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Out_channel.output_string oc text
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)
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let write_files ezfio_filename =
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assert (Sys.is_directory_exn ezfio_filename);
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let libint_dir =
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Filename.concat ezfio_filename "libint"
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in
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let () =
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match Sys.is_directory libint_dir with
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| `Yes -> ()
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| `No -> Unix.mkdir libint_dir
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| `Unknown -> failwith ("Unable to tell if "^libint_dir^" exists.")
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in
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write_xyz_file libint_dir;
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write_basis_file libint_dir
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@ -7,9 +7,14 @@ s.set_selection_pt2("epstein_nesbet_2x2")
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#s.unset_openmp()
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#s.unset_openmp()
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print s
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print s
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#s = H_apply("FCI_PT2")
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#s.set_perturbation("epstein_nesbet_2x2")
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#s.unset_openmp()
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#print s
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s = H_apply_zmq("FCI_PT2")
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s = H_apply_zmq("FCI_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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s.set_perturbation("epstein_nesbet_2x2")
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#s.unset_openmp()
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s.unset_openmp()
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print s
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print s
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s = H_apply("FCI_no_skip")
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s = H_apply("FCI_no_skip")
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@ -24,6 +24,8 @@ subroutine run_wf
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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print *, 'Getting wave function'
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print *, 'Getting wave function'
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zmq_context = f77_zmq_ctx_new ()
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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call zmq_get_psi(zmq_to_qp_run_socket, 1)
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call zmq_get_psi(zmq_to_qp_run_socket, 1)
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@ -1,115 +0,0 @@
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program debug_libint
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implicit none
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double precision :: ao_bielec_integral
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double precision, allocatable :: buffer_int(:)
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integer :: s1, s2,s3,s4
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integer :: bf1,bf2,bf3,bf4
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integer :: bf1_begin,bf2_begin,bf3_begin,bf4_begin
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integer :: bf1_end,bf2_end,bf3_end,bf4_end
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integer :: n1,n2,n3,n4
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integer :: f1,f2,f3,f4,f1234
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PROVIDE has_libint
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! =================== !
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! Loop over the shell !
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! =================== !
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do s1 = 1, shell_num
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print*, s1, "/", shell_num
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bf1_begin = shell_idx(1,s1)
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bf1_end = shell_idx(2,s1)
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n1 = 1 + bf1_end - bf1_begin
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do s2 = 1, shell_num
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bf2_begin = shell_idx(1,s2)
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bf2_end = shell_idx(2,s2)
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n2 = 1 + bf2_end - bf2_begin
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do s3 = 1, shell_num
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bf3_begin = shell_idx(1,s3)
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bf3_end = shell_idx(2,s3)
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n3 = 1 + bf3_end - bf3_begin
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do s4 = 1, shell_num
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bf4_begin = shell_idx(1,s4)
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bf4_end = shell_idx(2,s4)
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n4 = 1 + bf4_end - bf4_begin
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! ========================== !
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! Compute the shell integral !
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! ========================== !
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integer :: sze
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sze = n1*n2*n3*n4
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allocate(buffer_int(sze))
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call compute_ao_bielec_integrals_shell(s1,s2,s3,s4,sze,buffer_int)
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|
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! ============================ !
|
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! Loop over the basis function !
|
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! ============================ !
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do bf1 = bf1_begin, bf1_end
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do bf2 = bf2_begin, bf2_end
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do bf3 = bf3_begin, bf3_end
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do bf4 = bf4_begin, bf4_end
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f1 = bf1 - bf1_begin
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f2 = bf2 - bf2_begin
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f3 = bf3 - bf3_begin
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f4 = bf4 - bf4_begin
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!Get the integral from the buffer
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f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4 + 1;
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|
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!Compute the norm
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double precision:: coef1, coef2, coef3, coef4, norm
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coef1 = ao_coef_normalization_libint_factor(bf1)
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coef2 = ao_coef_normalization_libint_factor(bf2)
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coef3 = ao_coef_normalization_libint_factor(bf3)
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coef4 = ao_coef_normalization_libint_factor(bf4)
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|
|
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norm = coef1*coef2*coef3*coef4
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|
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|
|
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double precision:: libint, ref
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|
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|
|
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!Value of itegral bf1,bf2,bf3, bf4
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|
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libint = buffer_int(f1234) * norm
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|
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|
|
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!Verify with the manu's one
|
|
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ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
|
|
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|
|
||||||
|
|
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if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) ) THEN
|
|
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print*, bf1,bf2,bf3,bf4
|
|
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print*,"r", ref
|
|
||||||
print*,"l", libint
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|
||||||
print*,"r/l", ref/libint
|
|
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print*,"l/r", libint/ref
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|
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print*,"n", norm
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|
||||||
|
|
||||||
call exit(1)
|
|
||||||
end if
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|
||||||
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
!Deallocate the buffer_intergral for the shell
|
|
||||||
deallocate(buffer_int)
|
|
||||||
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call finalize_libint()
|
|
||||||
end
|
|
||||||
@ -65,8 +65,17 @@ subroutine run_pt2(N_st,energy)
|
|||||||
threshold_selectors = 1.d0
|
threshold_selectors = 1.d0
|
||||||
threshold_generators = 0.999d0
|
threshold_generators = 0.999d0
|
||||||
|
|
||||||
N_det_generators = lambda_mrcc_pt2(0)
|
N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
|
||||||
do i=1,N_det_generators
|
do i=1,N_det_cas
|
||||||
|
do k=1,N_int
|
||||||
|
psi_det_generators(k,1,i) = psi_ref(k,1,i)
|
||||||
|
psi_det_generators(k,2,i) = psi_ref(k,2,i)
|
||||||
|
enddo
|
||||||
|
do k=1,N_st
|
||||||
|
psi_coef_generators(i,k) = psi_ref_coef(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do i=N_det_cas+1,N_det_generators
|
||||||
j = lambda_mrcc_pt2(i)
|
j = lambda_mrcc_pt2(i)
|
||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
||||||
|
|||||||
@ -25,11 +25,17 @@ print s
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
s = H_apply_zmq("mrcc_PT2")
|
s = H_apply("mrcc_PT2")
|
||||||
s.energy = "ci_electronic_energy_dressed"
|
s.energy = "ci_electronic_energy_dressed"
|
||||||
s.set_perturbation("epstein_nesbet_2x2")
|
s.set_perturbation("epstein_nesbet_2x2")
|
||||||
s.unset_openmp()
|
s.unset_openmp()
|
||||||
print s
|
print s
|
||||||
|
|
||||||
|
#s = H_apply_zmq("mrcc_PT2")
|
||||||
|
#s.energy = "ci_electronic_energy_dressed"
|
||||||
|
#s.set_perturbation("epstein_nesbet_2x2")
|
||||||
|
#s.unset_openmp()
|
||||||
|
#print s
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
|
|||||||
@ -274,7 +274,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
do i_state=1,Nstates
|
do i_state=1,Nstates
|
||||||
ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state)
|
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
|
||||||
enddo
|
enddo
|
||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
@ -285,16 +285,20 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
call omp_set_lock( psi_ref_lock(i_I) )
|
call omp_set_lock( psi_ref_lock(i_I) )
|
||||||
do l_sd=1,idx_alpha(0)
|
do i_state=1,Nstates
|
||||||
k_sd = idx_alpha(l_sd)
|
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
|
||||||
do i_state=1,Nstates
|
do l_sd=1,idx_alpha(0)
|
||||||
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
|
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
|
||||||
delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
||||||
else
|
enddo
|
||||||
delta_ii_(i_state,i_I) = 0.d0
|
else
|
||||||
endif
|
delta_ii_(i_state,i_I) = 0.d0
|
||||||
enddo
|
do l_sd=1,idx_alpha(0)
|
||||||
|
k_sd = idx_alpha(l_sd)
|
||||||
|
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
enddo
|
enddo
|
||||||
call omp_unset_lock( psi_ref_lock(i_I) )
|
call omp_unset_lock( psi_ref_lock(i_I) )
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -24,6 +24,20 @@ use bitmasks
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_ref_coef_inv, (psi_det_size,n_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! 1/psi_ref_coef
|
||||||
|
END_DOC
|
||||||
|
integer :: i, i_state
|
||||||
|
do i_state=1,N_states
|
||||||
|
do i=1,N_det_ref
|
||||||
|
psi_ref_coef_inv(i,i_state) = 1.d0/psi_ref_coef(i,i_state)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -38,7 +38,6 @@ from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
|
|||||||
LIB = "" # join(QP_ROOT, "lib", "rdtsc.o")
|
LIB = "" # join(QP_ROOT, "lib", "rdtsc.o")
|
||||||
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a")
|
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a")
|
||||||
ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " " + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
|
ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " " + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
|
||||||
INT_LIB = join(QP_ROOT, "install", "libint","lib", ".libs", "libint2.a")
|
|
||||||
ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
|
ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
|
||||||
|
|
||||||
header = r"""#
|
header = r"""#
|
||||||
@ -97,7 +96,7 @@ def ninja_create_env_variable(pwd_config_file):
|
|||||||
l_string.append(str_)
|
l_string.append(str_)
|
||||||
|
|
||||||
lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
|
lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
|
||||||
str_lib = " ".join([LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB, INT_LIB])
|
str_lib = " ".join([LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB])
|
||||||
l_string.append("LIB = {0} ".format(str_lib))
|
l_string.append("LIB = {0} ".format(str_lib))
|
||||||
|
|
||||||
l_string.append("")
|
l_string.append("")
|
||||||
|
|||||||
@ -345,7 +345,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
|
|||||||
path = "{0}/ezfio_interface.irp.f".format(path_head)
|
path = "{0}/ezfio_interface.irp.f".format(path_head)
|
||||||
|
|
||||||
l_output = ["! DO NOT MODIFY BY HAND",
|
l_output = ["! DO NOT MODIFY BY HAND",
|
||||||
"! Created by $QP_ROOT/scripts/ezfio_interface.py",
|
"! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py",
|
||||||
"! from file {0}/EZFIO.cfg".format(path_head),
|
"! from file {0}/EZFIO.cfg".format(path_head),
|
||||||
"\n"]
|
"\n"]
|
||||||
|
|
||||||
|
|||||||
@ -22,6 +22,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
|
|||||||
|
|
||||||
logical :: has
|
logical :: has
|
||||||
PROVIDE ezfio_filename
|
PROVIDE ezfio_filename
|
||||||
|
%(test_null_size)s
|
||||||
call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
|
call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
|
||||||
if (has) then
|
if (has) then
|
||||||
call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
|
call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
|
||||||
@ -44,6 +45,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
def __repr__(self):
|
def __repr__(self):
|
||||||
self.set_write()
|
self.set_write()
|
||||||
|
self.set_test_null_size()
|
||||||
for v in self.values:
|
for v in self.values:
|
||||||
if not v:
|
if not v:
|
||||||
msg = "Error : %s is not set in EZFIO.cfg" % (v)
|
msg = "Error : %s is not set in EZFIO.cfg" % (v)
|
||||||
@ -54,20 +56,31 @@ END_PROVIDER
|
|||||||
|
|
||||||
return self.data % self.__dict__
|
return self.data % self.__dict__
|
||||||
|
|
||||||
|
def set_test_null_size(self):
|
||||||
|
if "size" not in self.__dict__:
|
||||||
|
self.__dict__["size"] = ""
|
||||||
|
if self.size != "":
|
||||||
|
self.test_null_size = "if (size(%s) == 0) return\n" % ( self.name )
|
||||||
|
else:
|
||||||
|
self.test_null_size = ""
|
||||||
|
|
||||||
def set_write(self):
|
def set_write(self):
|
||||||
self.write = ""
|
self.write = ""
|
||||||
if self.type in self.write_correspondance:
|
if "size" in self.__dict__:
|
||||||
write = self.write_correspondance[self.type]
|
return
|
||||||
output = self.output
|
else:
|
||||||
name = self.name
|
if self.type in self.write_correspondance:
|
||||||
|
write = self.write_correspondance[self.type]
|
||||||
|
output = self.output
|
||||||
|
name = self.name
|
||||||
|
|
||||||
l_write = ["",
|
l_write = ["",
|
||||||
" call write_time(%(output)s)",
|
" call write_time(%(output)s)",
|
||||||
" call %(write)s(%(output)s, %(name)s, &",
|
" call %(write)s(%(output)s, %(name)s, &",
|
||||||
" '%(name)s')",
|
" '%(name)s')",
|
||||||
""]
|
""]
|
||||||
|
|
||||||
self.write = "\n".join(l_write) % locals()
|
self.write = "\n".join(l_write) % locals()
|
||||||
|
|
||||||
def set_type(self, t):
|
def set_type(self, t):
|
||||||
self.type = t.lower()
|
self.type = t.lower()
|
||||||
|
|||||||
@ -180,7 +180,6 @@ let run check_only ezfio_filename =
|
|||||||
| None -> "vi"
|
| None -> "vi"
|
||||||
in
|
in
|
||||||
|
|
||||||
Libint.write_files (!Ezfio.ezfio_filename);
|
|
||||||
match check_only with
|
match check_only with
|
||||||
| true -> ()
|
| true -> ()
|
||||||
| false ->
|
| false ->
|
||||||
|
|||||||
@ -401,7 +401,16 @@ class H_apply_zmq(H_apply):
|
|||||||
H_pert_diag(k) = 0.d0
|
H_pert_diag(k) = 0.d0
|
||||||
norm_psi(k) = 0.d0
|
norm_psi(k) = 0.d0
|
||||||
enddo
|
enddo
|
||||||
"""
|
"""
|
||||||
|
self.data["copy_buffer"] = """
|
||||||
|
do i=1,N_det_generators
|
||||||
|
do k=1,N_st
|
||||||
|
pt2(k) = pt2(k) + pt2_generators(k,i)
|
||||||
|
norm_pert(k) = norm_pert(k) + norm_pert_generators(k,i)
|
||||||
|
H_pert_diag(k) = H_pert_diag(k) + H_pert_diag_generators(k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
"""
|
||||||
|
|
||||||
def set_selection_pt2(self,pert):
|
def set_selection_pt2(self,pert):
|
||||||
H_apply.set_selection_pt2(self,pert)
|
H_apply.set_selection_pt2(self,pert)
|
||||||
@ -416,3 +425,4 @@ class H_apply_zmq(H_apply):
|
|||||||
select_max(i_generator) = 0.d0
|
select_max(i_generator) = 0.d0
|
||||||
endif
|
endif
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|||||||
@ -307,14 +307,14 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,N_st,task_id)
|
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Push PT2 calculation to the collector
|
! Push PT2 calculation to the collector
|
||||||
END_DOC
|
END_DOC
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||||
integer, intent(in) :: N_st
|
integer, intent(in) :: N_st, i_generator
|
||||||
double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
|
double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
|
||||||
integer, intent(in) :: task_id
|
integer, intent(in) :: task_id
|
||||||
integer :: rc
|
integer :: rc
|
||||||
@ -343,6 +343,12 @@ subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,N_st,task_id)
|
|||||||
stop 'error'
|
stop 'error'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE)
|
||||||
|
if (rc /= 4) then
|
||||||
|
print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)'
|
||||||
|
stop 'error'
|
||||||
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
||||||
if (rc /= 4) then
|
if (rc /= 4) then
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
|
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
|
||||||
@ -358,7 +364,7 @@ subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,N_st,task_id)
|
|||||||
! endif
|
! endif
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,N_st,n,task_id)
|
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -368,7 +374,7 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,N_st,n,task_id)
|
|||||||
integer, intent(in) :: N_st
|
integer, intent(in) :: N_st
|
||||||
double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
|
double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
|
||||||
integer, intent(out) :: task_id
|
integer, intent(out) :: task_id
|
||||||
integer, intent(out) :: n
|
integer, intent(out) :: n, i_generator
|
||||||
integer :: rc
|
integer :: rc
|
||||||
|
|
||||||
n=0
|
n=0
|
||||||
@ -386,7 +392,11 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,N_st,n,task_id)
|
|||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
|
rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
|
||||||
if (rc /= 8*N_st) then
|
if (rc /= 8*N_st) then
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1,1) , 8*N_st, 0)'
|
print *, ''
|
||||||
|
print *, ''
|
||||||
|
print *, ''
|
||||||
|
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)'
|
||||||
|
print *, rc
|
||||||
stop 'error'
|
stop 'error'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -402,6 +412,12 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,N_st,n,task_id)
|
|||||||
stop 'error'
|
stop 'error'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)
|
||||||
|
if (rc /= 4) then
|
||||||
|
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)'
|
||||||
|
stop 'error'
|
||||||
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
||||||
if (rc /= 4) then
|
if (rc /= 4) then
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
|
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
|
||||||
|
|||||||
@ -10,6 +10,7 @@ subroutine $subroutine($params_main)
|
|||||||
|
|
||||||
$decls_main
|
$decls_main
|
||||||
|
|
||||||
|
integer :: i
|
||||||
integer :: i_generator
|
integer :: i_generator
|
||||||
double precision :: wall_0, wall_1
|
double precision :: wall_0, wall_1
|
||||||
integer(omp_lock_kind) :: lck
|
integer(omp_lock_kind) :: lck
|
||||||
@ -26,6 +27,9 @@ subroutine $subroutine($params_main)
|
|||||||
integer(ZMQ_PTR) :: zmq_socket_pair
|
integer(ZMQ_PTR) :: zmq_socket_pair
|
||||||
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
|
||||||
|
double precision, allocatable :: H_pert_diag_generators(:,:)
|
||||||
|
|
||||||
call new_parallel_job(zmq_to_qp_run_socket,'$subroutine')
|
call new_parallel_job(zmq_to_qp_run_socket,'$subroutine')
|
||||||
zmq_socket_pair = new_zmq_pair_socket(.True.)
|
zmq_socket_pair = new_zmq_pair_socket(.True.)
|
||||||
|
|
||||||
@ -37,24 +41,26 @@ subroutine $subroutine($params_main)
|
|||||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
integer(ZMQ_PTR) :: collector_thread
|
allocate ( pt2_generators(N_states,N_det_generators), &
|
||||||
external :: $subroutine_collector
|
norm_pert_generators(N_states,N_det_generators), &
|
||||||
rc = pthread_create(collector_thread, $subroutine_collector)
|
H_pert_diag_generators(N_states,N_det_generators) )
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(private)
|
PROVIDE nproc N_states
|
||||||
!$OMP TASK PRIVATE(rc)
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
rc = omp_get_thread_num()
|
!$OMP PRIVATE(i) &
|
||||||
call $subroutine_slave_inproc(rc)
|
!$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator) &
|
||||||
!$OMP END TASK
|
!$OMP num_threads(nproc+1)
|
||||||
!$OMP TASKWAIT
|
i = omp_get_thread_num()
|
||||||
|
if (i == 0) then
|
||||||
|
call $subroutine_collector()
|
||||||
|
integer :: n, task_id
|
||||||
|
call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id)
|
||||||
|
else
|
||||||
|
call $subroutine_slave_inproc(i)
|
||||||
|
endif
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
integer :: n, task_id
|
|
||||||
call pull_pt2(zmq_socket_pair, pt2, norm_pert, H_pert_diag, N_st, n, task_id)
|
|
||||||
|
|
||||||
rc = pthread_join(collector_thread)
|
|
||||||
|
|
||||||
call end_zmq_pair_socket(zmq_socket_pair)
|
call end_zmq_pair_socket(zmq_socket_pair)
|
||||||
call end_parallel_job(zmq_to_qp_run_socket,'$subroutine')
|
call end_parallel_job(zmq_to_qp_run_socket,'$subroutine')
|
||||||
|
|
||||||
@ -62,6 +68,7 @@ subroutine $subroutine($params_main)
|
|||||||
$copy_buffer
|
$copy_buffer
|
||||||
$generate_psi_guess
|
$generate_psi_guess
|
||||||
|
|
||||||
|
deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators)
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine $subroutine_slave_tcp(iproc)
|
subroutine $subroutine_slave_tcp(iproc)
|
||||||
@ -169,7 +176,7 @@ subroutine $subroutine_slave(thread, iproc)
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,1)
|
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,1)
|
||||||
call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,N_st,task_id)
|
call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -186,7 +193,7 @@ subroutine $subroutine_collector
|
|||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Collects results from the selection
|
! Collects results from the selection in an array of generators
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: k, rc
|
integer :: k, rc
|
||||||
@ -194,7 +201,7 @@ subroutine $subroutine_collector
|
|||||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||||
integer*8 :: control, accu
|
integer*8 :: control, accu
|
||||||
integer :: n, more, task_id
|
integer :: n, more, task_id, i_generator
|
||||||
|
|
||||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
@ -202,22 +209,25 @@ subroutine $subroutine_collector
|
|||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
zmq_socket_pull = new_zmq_pull_socket()
|
zmq_socket_pull = new_zmq_pull_socket()
|
||||||
|
|
||||||
double precision, allocatable :: pt2(:,:), norm_pert(:,:), H_pert_diag(:,:)
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||||
allocate ( pt2(N_states,2), norm_pert(N_states,2), H_pert_diag(N_states,2))
|
double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:)
|
||||||
|
allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states))
|
||||||
|
allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), &
|
||||||
|
H_pert_diag_result(N_states,N_det_generators))
|
||||||
|
|
||||||
pt2 = 0.d0
|
pt2_result = 0.d0
|
||||||
norm_pert = 0.d0
|
norm_pert_result = 0.d0
|
||||||
H_pert_diag = 0.d0
|
H_pert_diag_result = 0.d0
|
||||||
accu = 0_8
|
accu = 0_8
|
||||||
more = 1
|
more = 1
|
||||||
do while (more == 1)
|
do while (more == 1)
|
||||||
|
|
||||||
call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, N_states, n, task_id)
|
call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id)
|
||||||
if (n > 0) then
|
if (n > 0) then
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
pt2(k,2) = pt2(k,1) + pt2(k,2)
|
pt2_result(k,i_generator) = pt2(k)
|
||||||
norm_pert(k,2) = norm_pert(k,1) + norm_pert(k,2)
|
norm_pert_result(k,i_generator) = norm_pert(k)
|
||||||
H_pert_diag(k,2) = H_pert_diag(k,1) + H_pert_diag(k,2)
|
H_pert_diag_result(k,i_generator) = H_pert_diag(k)
|
||||||
enddo
|
enddo
|
||||||
accu = accu + 1_8
|
accu = accu + 1_8
|
||||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
||||||
@ -234,9 +244,10 @@ subroutine $subroutine_collector
|
|||||||
|
|
||||||
socket_result = new_zmq_pair_socket(.False.)
|
socket_result = new_zmq_pair_socket(.False.)
|
||||||
|
|
||||||
call push_pt2(socket_result, pt2(1,2), norm_pert(1,2), H_pert_diag(1,2), N_states,0)
|
call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, &
|
||||||
|
N_states*N_det_generators,0)
|
||||||
|
|
||||||
deallocate ( pt2, norm_pert, H_pert_diag)
|
deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result)
|
||||||
|
|
||||||
call end_zmq_pair_socket(socket_result)
|
call end_zmq_pair_socket(socket_result)
|
||||||
|
|
||||||
|
|||||||
@ -315,6 +315,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
double precision, intent(inout) :: u_in(dim_in,N_st)
|
double precision, intent(inout) :: u_in(dim_in,N_st)
|
||||||
double precision, intent(out) :: energies(N_st)
|
double precision, intent(out) :: energies(N_st)
|
||||||
|
|
||||||
|
integer :: sze_8
|
||||||
integer :: iter
|
integer :: iter
|
||||||
integer :: i,j,k,l,m
|
integer :: i,j,k,l,m
|
||||||
logical :: converged
|
logical :: converged
|
||||||
@ -334,6 +335,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
double precision :: to_print(2,N_st)
|
double precision :: to_print(2,N_st)
|
||||||
double precision :: cpu, wall
|
double precision :: cpu, wall
|
||||||
|
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, Wt, y, h, lambda
|
||||||
|
|
||||||
|
|
||||||
call write_time(iunit)
|
call write_time(iunit)
|
||||||
@ -362,12 +364,15 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
enddo
|
enddo
|
||||||
write(iunit,'(A)') trim(write_buffer)
|
write(iunit,'(A)') trim(write_buffer)
|
||||||
|
|
||||||
|
integer, external :: align_double
|
||||||
|
sze_8 = align_double(sze)
|
||||||
|
|
||||||
allocate( &
|
allocate( &
|
||||||
kl_pairs(2,N_st*(N_st+1)/2), &
|
kl_pairs(2,N_st*(N_st+1)/2), &
|
||||||
W(sze,N_st,davidson_sze_max), &
|
W(sze_8,N_st,davidson_sze_max), &
|
||||||
Wt(sze), &
|
Wt(sze), &
|
||||||
U(sze,N_st,davidson_sze_max), &
|
U(sze_8,N_st,davidson_sze_max), &
|
||||||
R(sze,N_st), &
|
R(sze_8,N_st), &
|
||||||
h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
|
h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
|
||||||
y(N_st,davidson_sze_max,N_st,davidson_sze_max), &
|
y(N_st,davidson_sze_max,N_st,davidson_sze_max), &
|
||||||
lambda(N_st*davidson_sze_max))
|
lambda(N_st*davidson_sze_max))
|
||||||
@ -381,39 +386,52 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
! ==============
|
! ==============
|
||||||
|
|
||||||
|
|
||||||
k_pairs=0
|
if (N_st > 1) then
|
||||||
do l=1,N_st
|
|
||||||
do k=1,l
|
|
||||||
k_pairs+=1
|
|
||||||
kl_pairs(1,k_pairs) = k
|
|
||||||
kl_pairs(2,k_pairs) = l
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
|
||||||
!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
|
|
||||||
!$OMP Nint,dets_in,u_in) &
|
|
||||||
!$OMP PRIVATE(k,l,kl,i)
|
|
||||||
|
|
||||||
|
|
||||||
! Orthonormalize initial guess
|
|
||||||
! ============================
|
|
||||||
|
|
||||||
!$OMP DO
|
|
||||||
do kl=1,k_pairs
|
|
||||||
k = kl_pairs(1,kl)
|
|
||||||
l = kl_pairs(2,kl)
|
|
||||||
if (k/=l) then
|
|
||||||
overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
|
|
||||||
overlap(l,k) = overlap(k,l)
|
|
||||||
else
|
|
||||||
overlap(k,k) = u_dot_u(U_in(1,k),sze)
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
|
k_pairs=0
|
||||||
|
do l=1,N_st
|
||||||
|
do k=1,l
|
||||||
|
k_pairs+=1
|
||||||
|
kl_pairs(1,k_pairs) = k
|
||||||
|
kl_pairs(2,k_pairs) = l
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
|
||||||
|
!$OMP Nint,dets_in,u_in) &
|
||||||
|
!$OMP PRIVATE(k,l,kl)
|
||||||
|
|
||||||
|
|
||||||
|
! Orthonormalize initial guess
|
||||||
|
! ============================
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do kl=1,k_pairs
|
||||||
|
k = kl_pairs(1,kl)
|
||||||
|
l = kl_pairs(2,kl)
|
||||||
|
if (k/=l) then
|
||||||
|
overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
|
||||||
|
overlap(l,k) = overlap(k,l)
|
||||||
|
else
|
||||||
|
overlap(k,k) = u_dot_u(U_in(1,k),sze)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
overlap(1,1) = u_dot_u(U_in(1,1),sze)
|
||||||
|
double precision :: f
|
||||||
|
f = 1.d0 / dsqrt(overlap(1,1))
|
||||||
|
do i=1,sze
|
||||||
|
U_in(i,1) = U_in(i,1) * f
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
! Davidson iterations
|
! Davidson iterations
|
||||||
! ===================
|
! ===================
|
||||||
@ -473,7 +491,10 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
! Express eigenvectors of h in the determinant basis
|
! Express eigenvectors of h in the determinant basis
|
||||||
! --------------------------------------------------
|
! --------------------------------------------------
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(k,i,l,iter2) SHARED(U,W,R,y,iter,lambda,N_st,sze)
|
||||||
do k=1,N_st
|
do k=1,N_st
|
||||||
|
!$OMP DO
|
||||||
do i=1,sze
|
do i=1,sze
|
||||||
U(i,k,iter+1) = 0.d0
|
U(i,k,iter+1) = 0.d0
|
||||||
W(i,k,iter+1) = 0.d0
|
W(i,k,iter+1) = 0.d0
|
||||||
@ -484,7 +505,9 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
enddo
|
enddo
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
! Compute residual vector
|
! Compute residual vector
|
||||||
! -----------------------
|
! -----------------------
|
||||||
|
|||||||
@ -1608,12 +1608,11 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||||||
integer :: i,j,k,l, jj,ii
|
integer :: i,j,k,l, jj,ii
|
||||||
integer :: i0, j0
|
integer :: i0, j0
|
||||||
|
|
||||||
integer, allocatable :: shortcut(:), sort_idx(:)
|
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
|
||||||
integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
|
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
|
||||||
integer(bit_kind) :: sorted_i(Nint)
|
integer(bit_kind) :: sorted_i(Nint)
|
||||||
|
|
||||||
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi
|
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi
|
||||||
double precision :: local_threshold
|
|
||||||
|
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
@ -1621,104 +1620,83 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||||||
ASSERT (n>0)
|
ASSERT (n>0)
|
||||||
PROVIDE ref_bitmask_energy davidson_criterion
|
PROVIDE ref_bitmask_energy davidson_criterion
|
||||||
|
|
||||||
allocate (shortcut(0:n+1), sort_idx(n), sorted(Nint,n), version(Nint,n))
|
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
||||||
v_0 = 0.d0
|
v_0 = 0.d0
|
||||||
|
|
||||||
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
|
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||||
|
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold,sorted_i)&
|
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)&
|
||||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,threshold_davidson,sorted,shortcut,sort_idx,version)
|
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
|
||||||
allocate(vt(n))
|
allocate(vt(n))
|
||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
|
|
||||||
!$OMP DO SCHEDULE(dynamic)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
do sh=1,shortcut(0)
|
do sh=1,shortcut(0,1)
|
||||||
do sh2=1,sh
|
do sh2=sh,shortcut(0,1)
|
||||||
exa = 0
|
exa = 0
|
||||||
do ni=1,Nint
|
do ni=1,Nint
|
||||||
exa = exa + popcnt(xor(version(ni,sh), version(ni,sh2)))
|
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||||
end do
|
end do
|
||||||
if(exa > 2) then
|
if(exa > 2) then
|
||||||
cycle
|
cycle
|
||||||
end if
|
end if
|
||||||
|
|
||||||
do i=shortcut(sh),shortcut(sh+1)-1
|
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||||
org_i = sort_idx(i)
|
org_i = sort_idx(i,1)
|
||||||
local_threshold = threshold_davidson - dabs(u_0(org_i))
|
|
||||||
if(sh==sh2) then
|
if(sh==sh2) then
|
||||||
endi = i-1
|
endi = i-1
|
||||||
else
|
else
|
||||||
endi = shortcut(sh2+1)-1
|
endi = shortcut(sh2+1,1)-1
|
||||||
end if
|
end if
|
||||||
do ni=1,Nint
|
do ni=1,Nint
|
||||||
sorted_i(ni) = sorted(ni,i)
|
sorted_i(ni) = sorted(ni,i,1)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
do j=shortcut(sh2),endi
|
do j=shortcut(sh2,1),endi
|
||||||
org_j = sort_idx(j)
|
org_j = sort_idx(j,1)
|
||||||
if ( dabs(u_0(org_j)) > local_threshold ) then
|
ext = exa
|
||||||
ext = exa
|
do ni=1,Nint
|
||||||
do ni=1,Nint
|
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j)))
|
end do
|
||||||
end do
|
if(ext <= 4) then
|
||||||
if(ext <= 4) then
|
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
vt (org_i) = vt (org_i) + hij*u_0(org_j)
|
||||||
vt (org_i) = vt (org_i) + hij*u_0(org_j)
|
vt (org_j) = vt (org_j) + hij*u_0(org_i)
|
||||||
vt (org_j) = vt (org_j) + hij*u_0(org_i)
|
|
||||||
endif
|
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
!$OMP CRITICAL
|
|
||||||
do i=1,n
|
|
||||||
v_0(i) = v_0(i) + vt(i)
|
|
||||||
enddo
|
|
||||||
!$OMP END CRITICAL
|
|
||||||
|
|
||||||
deallocate(vt)
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
|
||||||
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold)&
|
|
||||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,threshold_davidson,sorted,shortcut,sort_idx,version)
|
|
||||||
allocate(vt(n))
|
|
||||||
Vt = 0.d0
|
|
||||||
|
|
||||||
!$OMP DO SCHEDULE(dynamic)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
do sh=1,shortcut(0)
|
do sh=1,shortcut(0,2)
|
||||||
do i=shortcut(sh),shortcut(sh+1)-1
|
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||||
org_i = sort_idx(i)
|
org_i = sort_idx(i,2)
|
||||||
local_threshold = threshold_davidson - dabs(u_0(org_i))
|
do j=shortcut(sh,2),i-1
|
||||||
do j=shortcut(sh),i-1
|
org_j = sort_idx(j,2)
|
||||||
org_j = sort_idx(j)
|
ext = 0
|
||||||
if ( dabs(u_0(org_j)) > local_threshold ) then
|
do ni=1,Nint
|
||||||
ext = 0
|
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||||
do ni=1,Nint
|
end do
|
||||||
ext = ext + popcnt(xor(sorted(ni,i), sorted(ni,j)))
|
if(ext == 4) then
|
||||||
end do
|
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||||
if(ext == 4) then
|
vt (org_i) = vt (org_i) + hij*u_0(org_j)
|
||||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
vt (org_j) = vt (org_j) + hij*u_0(org_i)
|
||||||
vt (org_i) = vt (org_i) + hij*u_0(org_j)
|
|
||||||
vt (org_j) = vt (org_j) + hij*u_0(org_i)
|
|
||||||
end if
|
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
!$OMP CRITICAL
|
!$OMP CRITICAL
|
||||||
do i=1,n
|
do i=n,1,-1
|
||||||
v_0(i) = v_0(i) + vt(i)
|
v_0(i) = v_0(i) + vt(i)
|
||||||
enddo
|
enddo
|
||||||
!$OMP END CRITICAL
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
deallocate(vt)
|
deallocate(vt)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|||||||
@ -1 +1 @@
|
|||||||
Pseudo Bitmask ZMQ Integrals_Monoelec
|
Pseudo Bitmask ZMQ
|
||||||
|
|||||||
@ -289,18 +289,11 @@ end
|
|||||||
subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
|
subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
|
||||||
implicit none
|
implicit none
|
||||||
use map_module
|
use map_module
|
||||||
use libint_module
|
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Compute AO 1/r12 integrals for all i and fixed j,k,l
|
! Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
! include 'Utils/constants.include.F'
|
|
||||||
! integer, intent(in) :: j,k,l,sze
|
|
||||||
! real(integral_kind), intent(out) :: buffer_value(sze)
|
|
||||||
!
|
|
||||||
! call compute_ao_bielec_integrals_libint(j,k,l,sze,buffer_value)
|
|
||||||
|
|
||||||
include 'Utils/constants.include.F'
|
include 'Utils/constants.include.F'
|
||||||
integer, intent(in) :: j,k,l,sze
|
integer, intent(in) :: j,k,l,sze
|
||||||
real(integral_kind), intent(out) :: buffer_value(sze)
|
real(integral_kind), intent(out) :: buffer_value(sze)
|
||||||
@ -375,136 +368,25 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
|
|||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
character*(32) :: task
|
character*(32) :: task
|
||||||
|
|
||||||
if (.not.has_libint) then
|
call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
|
||||||
|
|
||||||
call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
|
do l=1,ao_num
|
||||||
|
write(task,*) l
|
||||||
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||||
|
enddo
|
||||||
|
|
||||||
do l=1,ao_num
|
PROVIDE nproc
|
||||||
write(task,*) l
|
!$OMP PARALLEL DEFAULT(private) num_threads(nproc+1)
|
||||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
i = omp_get_thread_num()
|
||||||
enddo
|
if (i==0) then
|
||||||
|
call ao_bielec_integrals_in_map_collector(i)
|
||||||
integer(ZMQ_PTR) :: collector_thread
|
else
|
||||||
external :: ao_bielec_integrals_in_map_collector
|
|
||||||
rc = pthread_create(collector_thread, ao_bielec_integrals_in_map_collector)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(private)
|
|
||||||
!$OMP TASK PRIVATE(i)
|
|
||||||
i = omp_get_thread_num()
|
|
||||||
call ao_bielec_integrals_in_map_slave_inproc(i)
|
call ao_bielec_integrals_in_map_slave_inproc(i)
|
||||||
!$OMP END TASK
|
endif
|
||||||
!$OMP TASKWAIT
|
!$OMP END PARALLEL
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
rc = pthread_join(collector_thread)
|
call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals')
|
||||||
|
|
||||||
call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals')
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
double precision, allocatable :: buffer_int(:)
|
|
||||||
|
|
||||||
PROVIDE has_libint
|
|
||||||
|
|
||||||
integer :: s1, s2,s3,s4
|
|
||||||
integer :: bf1,bf2,bf3,bf4
|
|
||||||
integer :: bf1_begin,bf2_begin,bf3_begin,bf4_begin
|
|
||||||
integer :: bf1_end,bf2_end,bf3_end,bf4_end
|
|
||||||
integer :: n1,n2,n3,n4
|
|
||||||
integer :: f1,f2,f3,f4,f1234
|
|
||||||
|
|
||||||
! =================== !
|
|
||||||
! Loop over the shell !
|
|
||||||
! =================== !
|
|
||||||
|
|
||||||
do s1 = 1, shell_num
|
|
||||||
|
|
||||||
print*, s1, "/", shell_num
|
|
||||||
|
|
||||||
bf1_begin = shell_idx(1,s1)
|
|
||||||
bf1_end = shell_idx(2,s1)
|
|
||||||
n1 = 1 + bf1_end - bf1_begin
|
|
||||||
|
|
||||||
do s2 = 1, shell_num
|
|
||||||
|
|
||||||
bf2_begin = shell_idx(1,s2)
|
|
||||||
bf2_end = shell_idx(2,s2)
|
|
||||||
n2 = 1 + bf2_end - bf2_begin
|
|
||||||
|
|
||||||
do s3 = 1, shell_num
|
|
||||||
|
|
||||||
bf3_begin = shell_idx(1,s3)
|
|
||||||
bf3_end = shell_idx(2,s3)
|
|
||||||
n3 = 1 + bf3_end - bf3_begin
|
|
||||||
|
|
||||||
do s4 = 1, shell_num
|
|
||||||
|
|
||||||
bf4_begin = shell_idx(1,s4)
|
|
||||||
bf4_end = shell_idx(2,s4)
|
|
||||||
n4 = 1 + bf4_end - bf4_begin
|
|
||||||
|
|
||||||
! ========================== !
|
|
||||||
! Compute the shell integral !
|
|
||||||
! ========================== !
|
|
||||||
integer :: sze
|
|
||||||
sze = n1*n2*n3*n4
|
|
||||||
allocate(buffer_int(sze))
|
|
||||||
allocate(buffer_i(sze))
|
|
||||||
allocate(buffer_value(sze))
|
|
||||||
call compute_ao_bielec_integrals_shell(s1,s2,s3,s4,sze,buffer_int)
|
|
||||||
|
|
||||||
! ============================ !
|
|
||||||
! Loop over the basis function !
|
|
||||||
! ============================ !
|
|
||||||
|
|
||||||
do bf1 = bf1_begin, bf1_end
|
|
||||||
do bf2 = bf2_begin, bf2_end
|
|
||||||
do bf3 = bf3_begin, bf3_end
|
|
||||||
do bf4 = bf4_begin, bf4_end
|
|
||||||
|
|
||||||
f1 = bf1 - bf1_begin
|
|
||||||
f2 = bf2 - bf2_begin
|
|
||||||
f3 = bf3 - bf3_begin
|
|
||||||
f4 = bf4 - bf4_begin
|
|
||||||
|
|
||||||
! if (bf1 > bf3) cycle
|
|
||||||
! if (bf2 > bf4) cycle
|
|
||||||
! if (bf1 > bf2) cycle
|
|
||||||
|
|
||||||
!Get the integral from the buffer
|
|
||||||
f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4 + 1;
|
|
||||||
|
|
||||||
!Compute the norm
|
|
||||||
double precision:: coef1, coef2, coef3, coef4, norm
|
|
||||||
|
|
||||||
coef1 = ao_coef_normalization_libint_factor(bf1)
|
|
||||||
coef2 = ao_coef_normalization_libint_factor(bf2)
|
|
||||||
coef3 = ao_coef_normalization_libint_factor(bf3)
|
|
||||||
coef4 = ao_coef_normalization_libint_factor(bf4)
|
|
||||||
|
|
||||||
norm = coef1*coef2*coef3*coef4
|
|
||||||
|
|
||||||
n_integrals += 1
|
|
||||||
buffer_value(n_integrals) = buffer_int(f1234) * norm
|
|
||||||
call bielec_integrals_index(bf1,bf2,bf3,bf4,buffer_i(n_integrals))
|
|
||||||
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
!Deallocate the buffer_intergral for the shell
|
|
||||||
deallocate(buffer_int, buffer_i, buffer_value)
|
|
||||||
if (n_integrals >= 0) then
|
|
||||||
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
|
|
||||||
endif
|
|
||||||
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
print*, 'Sorting the map'
|
print*, 'Sorting the map'
|
||||||
call map_sort(ao_integrals_map)
|
call map_sort(ao_integrals_map)
|
||||||
|
|||||||
@ -67,6 +67,8 @@ end
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
|
subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
|
||||||
use map_module
|
use map_module
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
@ -107,7 +109,7 @@ subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
|
|||||||
call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, 0)
|
call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, 0)
|
||||||
enddo
|
enddo
|
||||||
call compute_ao_integrals_jl(l,l,n_integrals,buffer_i,buffer_value)
|
call compute_ao_integrals_jl(l,l,n_integrals,buffer_i,buffer_value)
|
||||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_integrals)
|
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
||||||
call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id)
|
call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -127,7 +129,7 @@ subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value,
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! How the collector pulls the computed integrals
|
! How the collector pulls the computed integrals
|
||||||
END_DOC
|
END_DOC
|
||||||
integer(ZMQ_PTR), intent(out) :: zmq_socket_pull
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
integer, intent(out) :: n_integrals
|
integer, intent(out) :: n_integrals
|
||||||
integer(key_kind), intent(out) :: buffer_i(*)
|
integer(key_kind), intent(out) :: buffer_i(*)
|
||||||
real(integral_kind), intent(out) :: buffer_value(*)
|
real(integral_kind), intent(out) :: buffer_value(*)
|
||||||
|
|||||||
@ -1,247 +0,0 @@
|
|||||||
/*
|
|
||||||
* This file is a part of Libint.
|
|
||||||
* Copyright (C) 2004-2014 Edward F. Valeev
|
|
||||||
*
|
|
||||||
* This program is free software: you can redistribute it and/or modify
|
|
||||||
* it under the terms of the GNU General Public License as published by
|
|
||||||
* the Free Software Foundation, either version 2 of the License, or
|
|
||||||
* (at your option) any later version.
|
|
||||||
*
|
|
||||||
* This program is distributed in the hope that it will be useful,
|
|
||||||
* but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|
||||||
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|
||||||
* GNU General Public License for more details.
|
|
||||||
*
|
|
||||||
* You should have received a copy of the GNU General Public License
|
|
||||||
* along with this program. If not, see http://www.gnu.org/licenses/.
|
|
||||||
*
|
|
||||||
*/
|
|
||||||
|
|
||||||
#if __cplusplus <= 199711L
|
|
||||||
# error "C++11 support is required"
|
|
||||||
#endif
|
|
||||||
|
|
||||||
// standard C++ headers
|
|
||||||
#include <cmath>
|
|
||||||
#include <iostream>
|
|
||||||
#include <fstream>
|
|
||||||
#include <sstream>
|
|
||||||
#include <iomanip>
|
|
||||||
#include <vector>
|
|
||||||
#include <chrono>
|
|
||||||
#include <stdlib.h>
|
|
||||||
|
|
||||||
// Libint Gaussian integrals library
|
|
||||||
#include <libint2.hpp>
|
|
||||||
|
|
||||||
/*** ================ ***/
|
|
||||||
/*** Exposed Function ***/
|
|
||||||
/*** ================ ***/
|
|
||||||
extern "C"
|
|
||||||
{
|
|
||||||
void init_libint(char ezfio_filename[]);
|
|
||||||
void finalize_libint();
|
|
||||||
int nb_shell();
|
|
||||||
void map_shell_to_basis_function_interval(int sze, int* out_val);
|
|
||||||
|
|
||||||
double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f);
|
|
||||||
void compute_ao_bielec_integrals_jkl(int bf2, int bf3, int bf4, int sze, double* values);
|
|
||||||
void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values);
|
|
||||||
}
|
|
||||||
|
|
||||||
using libint2::Shell;
|
|
||||||
|
|
||||||
/*** ================= ***/
|
|
||||||
/*** Internal Function ***/
|
|
||||||
/*** ================= ***/
|
|
||||||
|
|
||||||
size_t nbasis(const std::vector<Shell>& shells);
|
|
||||||
std::vector<size_t> map_shell_to_basis_function(const std::vector<Shell>& shells);
|
|
||||||
std::vector<size_t> map_basis_function_to_shell(const std::vector<Shell>& shells);
|
|
||||||
|
|
||||||
/*** ================ ***/
|
|
||||||
/*** Exposed Function ***/
|
|
||||||
/*** ================ ***/
|
|
||||||
|
|
||||||
void init_libint(char ezfio_filename[]);
|
|
||||||
void finalize_libint();
|
|
||||||
int nb_shell();
|
|
||||||
void map_shell_to_basis_function_interval(int sze, int* out_val);
|
|
||||||
|
|
||||||
|
|
||||||
double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f);
|
|
||||||
void compute_ao_bielec_integrals_jkl(int i, int j, int k, int sze, double* values);
|
|
||||||
void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values);
|
|
||||||
|
|
||||||
/*** =============== ***/
|
|
||||||
/*** Global Variable ***/
|
|
||||||
/*** =============== ***/
|
|
||||||
|
|
||||||
std::vector<Shell> shells_global;
|
|
||||||
std::vector<size_t> shell2bf;
|
|
||||||
std::vector<size_t> bf2shell;
|
|
||||||
static libint2::TwoBodyEngine<libint2::Coulomb> *engine_pointer;
|
|
||||||
|
|
||||||
// ___ _
|
|
||||||
// | ._ _|_ _ ._ ._ _. | _|_ ._ _ _|_ o _ ._
|
|
||||||
// _|_ | | |_ (/_ | | | (_| | | |_| | | (_ |_ | (_) | |
|
|
||||||
//
|
|
||||||
|
|
||||||
size_t nbasis(const std::vector<Shell>& shells) {
|
|
||||||
size_t n = 0;
|
|
||||||
for (const auto& shell: shells)
|
|
||||||
n += shell.size();
|
|
||||||
return n;
|
|
||||||
}
|
|
||||||
|
|
||||||
size_t max_nprim(const std::vector<Shell>& shells) {
|
|
||||||
size_t n = 0;
|
|
||||||
for (auto shell: shells)
|
|
||||||
n = std::max(shell.nprim(), n);
|
|
||||||
return n;
|
|
||||||
}
|
|
||||||
|
|
||||||
int max_l(const std::vector<Shell>& shells) {
|
|
||||||
int l = 0;
|
|
||||||
for (auto shell: shells)
|
|
||||||
for (auto c: shell.contr)
|
|
||||||
l = std::max(c.l, l);
|
|
||||||
return l;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
std::vector<size_t> map_shell_to_basis_function(const std::vector<Shell>& shells) {
|
|
||||||
std::vector<size_t> result;
|
|
||||||
result.reserve(shells.size());
|
|
||||||
|
|
||||||
size_t n = 0;
|
|
||||||
for (auto shell: shells) {
|
|
||||||
result.push_back(n);
|
|
||||||
n += shell.size();
|
|
||||||
}
|
|
||||||
|
|
||||||
return result;
|
|
||||||
}
|
|
||||||
|
|
||||||
std::vector<size_t> map_basis_function_to_shell(const std::vector<Shell>& shells) {
|
|
||||||
|
|
||||||
std::vector<size_t> result;
|
|
||||||
result.reserve(nbasis(shells));
|
|
||||||
|
|
||||||
size_t n = 0;
|
|
||||||
|
|
||||||
for (auto shell: shells) {
|
|
||||||
for (auto i=0; i!=shell.size(); ++i){
|
|
||||||
result.push_back(n);
|
|
||||||
}
|
|
||||||
n++;
|
|
||||||
}
|
|
||||||
|
|
||||||
return result;
|
|
||||||
}
|
|
||||||
|
|
||||||
// _ _
|
|
||||||
// |_ ._ _ _ _ _| _|_ ._ _ _|_ o _ ._
|
|
||||||
// |_ >< |_) (_) _> (/_ (_| | |_| | | (_ |_ | (_) | |
|
|
||||||
// |
|
|
||||||
void init_libint(char ezfio_filename[]){
|
|
||||||
|
|
||||||
/*** =========================== ***/
|
|
||||||
/*** initialize molecule ***/
|
|
||||||
/*** =========================== ***/
|
|
||||||
|
|
||||||
std::string xyz_path = ezfio_filename + std::string("/libint/xyz");
|
|
||||||
// read geometry from a filename
|
|
||||||
std::ifstream input_file(xyz_path);
|
|
||||||
std::vector<libint2::Atom> atoms = libint2::read_dotxyz(input_file);
|
|
||||||
|
|
||||||
/*** =========================== ***/
|
|
||||||
/*** create basis set ***/
|
|
||||||
/*** =========================== ***/
|
|
||||||
|
|
||||||
std::string basis_path = ezfio_filename + std::string("/libint");
|
|
||||||
setenv("LIBINT_DATA_PATH", basis_path.c_str(), 1);
|
|
||||||
|
|
||||||
libint2::BasisSet shells("basis", atoms);
|
|
||||||
|
|
||||||
shells_global = shells;
|
|
||||||
|
|
||||||
for(auto& shell: shells_global)
|
|
||||||
for(auto& contraction: shell.contr)
|
|
||||||
contraction.pure = false;
|
|
||||||
|
|
||||||
// initializes the Libint integrals library ... now ready to compute
|
|
||||||
libint2::init();
|
|
||||||
|
|
||||||
// construct the electron repulsion integrals engine
|
|
||||||
engine_pointer = new libint2::TwoBodyEngine<libint2::Coulomb> (max_nprim(shells_global), max_l(shells_global), 0);
|
|
||||||
|
|
||||||
shell2bf = map_shell_to_basis_function(shells_global);
|
|
||||||
bf2shell = map_basis_function_to_shell(shells_global);
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
||||||
void finalize_libint(){
|
|
||||||
libint2::finalize(); // done with libint2
|
|
||||||
}
|
|
||||||
|
|
||||||
int nb_shell(){
|
|
||||||
return shells_global.size();
|
|
||||||
}
|
|
||||||
|
|
||||||
void map_shell_to_basis_function_interval(int sze, int* out_val) {
|
|
||||||
size_t n = 1;
|
|
||||||
for (auto i=0; i<shells_global.size() ; i++) {
|
|
||||||
|
|
||||||
out_val[2*i] = n;
|
|
||||||
n += shells_global[i].size();
|
|
||||||
out_val[2*i+1] = n-1;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f){
|
|
||||||
|
|
||||||
auto bf1 = bf1f-1;
|
|
||||||
auto bf2 = bf2f-1;
|
|
||||||
auto bf3 = bf3f-1;
|
|
||||||
auto bf4 = bf4f-1;
|
|
||||||
|
|
||||||
// construct the electron repulsion integrals engine
|
|
||||||
libint2::TwoBodyEngine<libint2::Coulomb> &engine = *engine_pointer;
|
|
||||||
|
|
||||||
auto s1 = bf2shell[bf1];
|
|
||||||
auto n1 = shells_global[s1].size();
|
|
||||||
auto f1 = bf1-shell2bf[s1];
|
|
||||||
|
|
||||||
auto s2 = bf2shell[bf2];
|
|
||||||
auto n2 = shells_global[s2].size();
|
|
||||||
auto f2 = bf2-shell2bf[s2];
|
|
||||||
|
|
||||||
auto s3 = bf2shell[bf3];
|
|
||||||
auto n3 = shells_global[s3].size();
|
|
||||||
auto f3 = bf3-shell2bf[s3];;
|
|
||||||
|
|
||||||
auto s4 = bf2shell[bf4];
|
|
||||||
auto n4 = shells_global[s4].size();
|
|
||||||
auto f4 = bf4- shell2bf[s4];
|
|
||||||
|
|
||||||
// std::cout << "o: compute shell set {" << s1 << "," << s2 <<"," << s3 <<"," << s4 << "} ... ";
|
|
||||||
const auto* buf_1234 = engine.compute(shells_global[s1], shells_global[s2], shells_global[s3], shells_global[s4]);
|
|
||||||
// std::cout << "done" << std::endl;
|
|
||||||
|
|
||||||
auto f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4;
|
|
||||||
auto result = buf_1234[f1234];
|
|
||||||
|
|
||||||
return result;
|
|
||||||
|
|
||||||
};
|
|
||||||
|
|
||||||
|
|
||||||
void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values){
|
|
||||||
libint2::TwoBodyEngine<libint2::Coulomb> &engine = *engine_pointer;
|
|
||||||
|
|
||||||
const auto* buf_1234 = engine.compute(shells_global[s1-1], shells_global[s2-1], shells_global[s3-1], shells_global[s4-1]);
|
|
||||||
|
|
||||||
for(auto i=0; i!=sze; i++)
|
|
||||||
values[i] = buf_1234[i];
|
|
||||||
};
|
|
||||||
@ -1,51 +0,0 @@
|
|||||||
module libint_module
|
|
||||||
use iso_c_binding
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
interface
|
|
||||||
subroutine init_libint(str) bind(c,name='init_libint')
|
|
||||||
import :: c_char
|
|
||||||
character(len=1,kind=C_char), dimension(*), intent(in) :: str
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
integer(c_int) function get_nb_shell() bind(c,name='nb_shell')
|
|
||||||
import :: c_int
|
|
||||||
end function
|
|
||||||
|
|
||||||
subroutine finalize_libint() bind(c,name='finalize_libint')
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
subroutine map_shell_to_basis_function_interval(sze, out_val) bind(c,name='map_shell_to_basis_function_interval')
|
|
||||||
import :: c_ptr
|
|
||||||
import :: c_int
|
|
||||||
|
|
||||||
integer(c_int), INTENT(IN), value :: sze
|
|
||||||
integer(c_int), INTENT(OUT) :: out_val(sze)
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
real(c_double) function ao_bielec_integral_libint(i,j,k,l) bind(c,name='ao_bielec_integral')
|
|
||||||
import :: c_int
|
|
||||||
import :: c_double
|
|
||||||
|
|
||||||
integer(c_int), value :: i
|
|
||||||
integer(c_int), value :: j
|
|
||||||
integer(c_int), value :: k
|
|
||||||
integer(c_int), value :: l
|
|
||||||
end function
|
|
||||||
|
|
||||||
subroutine compute_ao_bielec_integrals_shell(i,j,k,l,sze,values) bind(c,name='compute_ao_bielec_integrals_shell')
|
|
||||||
import :: c_ptr
|
|
||||||
import :: c_int
|
|
||||||
import :: c_double
|
|
||||||
|
|
||||||
integer(c_int), value :: i
|
|
||||||
integer(c_int), value :: j
|
|
||||||
integer(c_int), value :: k
|
|
||||||
integer(c_int), value :: l
|
|
||||||
integer(c_int), INTENT(IN), value :: sze
|
|
||||||
real(c_double), INTENT(OUT) :: values(sze)
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
end interface
|
|
||||||
end module libint_module
|
|
||||||
@ -4,5 +4,3 @@ work
|
|||||||
save
|
save
|
||||||
empty logical
|
empty logical
|
||||||
|
|
||||||
libint
|
|
||||||
empty logical
|
|
||||||
|
|||||||
@ -8,7 +8,8 @@ program qp_ao_ints
|
|||||||
|
|
||||||
call switch_qp_run_to_master
|
call switch_qp_run_to_master
|
||||||
|
|
||||||
PROVIDE zmq_context
|
zmq_context = f77_zmq_ctx_new ()
|
||||||
|
|
||||||
! Set the state of the ZMQ
|
! Set the state of the ZMQ
|
||||||
zmq_state = 'ao_integrals'
|
zmq_state = 'ao_integrals'
|
||||||
|
|
||||||
|
|||||||
@ -3,10 +3,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Pseudo-potential
|
! Pseudo-potential
|
||||||
END_DOC
|
END_DOC
|
||||||
|
ao_pseudo_integral = 0.d0
|
||||||
if (do_pseudo) then
|
if (do_pseudo) then
|
||||||
ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local
|
if (pseudo_klocmax > 0) then
|
||||||
else
|
ao_pseudo_integral += ao_pseudo_integral_local
|
||||||
ao_pseudo_integral = 0.d0
|
endif
|
||||||
|
if (pseudo_kmax > 0) then
|
||||||
|
ao_pseudo_integral += ao_pseudo_integral_non_local
|
||||||
|
endif
|
||||||
endif
|
endif
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -1,45 +0,0 @@
|
|||||||
use libint_module
|
|
||||||
BEGIN_PROVIDER [ logical, has_libint ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! If true, use libint
|
|
||||||
END_DOC
|
|
||||||
character :: y
|
|
||||||
call getenv('QP_LIBINT', y)
|
|
||||||
if (y=='1') then
|
|
||||||
has_libint = .True.
|
|
||||||
call init_libint(trim(ezfio_filename)//char((0)))
|
|
||||||
else
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
has_libint = .False.
|
|
||||||
endif
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, shell_num ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Number of shells
|
|
||||||
END_DOC
|
|
||||||
if (has_libint) then
|
|
||||||
shell_num = get_nb_shell()
|
|
||||||
else
|
|
||||||
stop 'shell_num not implemented without libint'
|
|
||||||
endif
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, shell_idx, (2,shell_num) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Contains the 1st and last AO index in each shell
|
|
||||||
END_DOC
|
|
||||||
if (has_libint) then
|
|
||||||
call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
|
|
||||||
else
|
|
||||||
stop 'shell_idx not implemented without libint'
|
|
||||||
endif
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
@ -73,6 +73,10 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
|
|||||||
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
|
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
|
||||||
integer :: info, i, j
|
integer :: info, i, j
|
||||||
|
|
||||||
|
if (n < 2) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
allocate (U(ldc,n), Vt(lda,n), D(n), S_half(lda,n))
|
allocate (U(ldc,n), Vt(lda,n), D(n), S_half(lda,n))
|
||||||
|
|
||||||
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
|
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
|
||||||
@ -151,6 +155,10 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
|
|||||||
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
|
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
|
||||||
integer :: info, i, j, k
|
integer :: info, i, j, k
|
||||||
|
|
||||||
|
if (n < 2) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
|
call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
|||||||
@ -295,18 +295,6 @@ BEGIN_PROVIDER [ integer, nproc ]
|
|||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, iproc_save, (nproc) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! iproc_save(i) = i-1. Used to start threads with pthreads.
|
|
||||||
END_DOC
|
|
||||||
integer :: i
|
|
||||||
do i=1,nproc
|
|
||||||
iproc_save(i) = i-1
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
double precision function u_dot_v(u,v,sze)
|
double precision function u_dot_v(u,v,sze)
|
||||||
implicit none
|
implicit none
|
||||||
@ -324,6 +312,7 @@ double precision function u_dot_v(u,v,sze)
|
|||||||
t3 = t2+t2
|
t3 = t2+t2
|
||||||
t4 = t3+t2
|
t4 = t3+t2
|
||||||
u_dot_v = 0.d0
|
u_dot_v = 0.d0
|
||||||
|
!DIR$ VECTOR ALWAYS
|
||||||
do i=1,t2
|
do i=1,t2
|
||||||
u_dot_v = u_dot_v + u(t1+i)*v(t1+i) + u(t2+i)*v(t2+i) + &
|
u_dot_v = u_dot_v + u(t1+i)*v(t1+i) + u(t2+i)*v(t2+i) + &
|
||||||
u(t3+i)*v(t3+i) + u(t4+i)*v(t4+i)
|
u(t3+i)*v(t3+i) + u(t4+i)*v(t4+i)
|
||||||
@ -359,6 +348,7 @@ double precision function u_dot_u(u,sze)
|
|||||||
! u_dot_u = u_dot_u+u(i)*u(i)
|
! u_dot_u = u_dot_u+u(i)*u(i)
|
||||||
! enddo
|
! enddo
|
||||||
|
|
||||||
|
!DIR$ VECTOR ALWAYS
|
||||||
do i=1,sze
|
do i=1,sze
|
||||||
u_dot_u = u_dot_u + u(i)*u(i)
|
u_dot_u = u_dot_u + u(i)*u(i)
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -181,14 +181,14 @@ function new_zmq_pair_socket(bind)
|
|||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 0, 4)
|
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 1, 4)
|
||||||
if (rc /= 0) then
|
if (rc /= 0) then
|
||||||
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 0, 4)'
|
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 1, 4)'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 0, 4)
|
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 1, 4)
|
||||||
if (rc /= 0) then
|
if (rc /= 0) then
|
||||||
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 0, 4)'
|
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 1, 4)'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_IMMEDIATE, 1, 4)
|
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_IMMEDIATE, 1, 4)
|
||||||
@ -229,16 +229,11 @@ function new_zmq_pull_socket()
|
|||||||
stop 'Unable to set ZMQ_LINGER on pull socket'
|
stop 'Unable to set ZMQ_LINGER on pull socket'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,100000,4)
|
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1000,4)
|
||||||
if (rc /= 0) then
|
if (rc /= 0) then
|
||||||
stop 'Unable to set ZMQ_RCVHWM on pull socket'
|
stop 'Unable to set ZMQ_RCVHWM on pull socket'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_IMMEDIATE,1,4)
|
|
||||||
if (rc /= 0) then
|
|
||||||
stop 'Unable to set ZMQ_IMMEDIATE on pull socket'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_tcp_address)
|
rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_tcp_address)
|
||||||
if (rc /= 0) then
|
if (rc /= 0) then
|
||||||
print *, 'Unable to bind new_zmq_pull_socket (tcp)', zmq_socket_pull_tcp_address
|
print *, 'Unable to bind new_zmq_pull_socket (tcp)', zmq_socket_pull_tcp_address
|
||||||
@ -279,7 +274,7 @@ function new_zmq_push_socket(thread)
|
|||||||
stop 'Unable to set ZMQ_LINGER on push socket'
|
stop 'Unable to set ZMQ_LINGER on push socket'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,100,4)
|
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1000,4)
|
||||||
if (rc /= 0) then
|
if (rc /= 0) then
|
||||||
stop 'Unable to set ZMQ_SNDHWM on push socket'
|
stop 'Unable to set ZMQ_SNDHWM on push socket'
|
||||||
endif
|
endif
|
||||||
@ -361,6 +356,8 @@ subroutine end_zmq_pull_socket(zmq_socket_pull)
|
|||||||
stop 'error'
|
stop 'error'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
call sleep(1) ! see https://github.com/zeromq/libzmq/issues/1922
|
||||||
|
|
||||||
rc = f77_zmq_setsockopt(zmq_socket_pull,ZMQ_LINGER,0,4)
|
rc = f77_zmq_setsockopt(zmq_socket_pull,ZMQ_LINGER,0,4)
|
||||||
if (rc /= 0) then
|
if (rc /= 0) then
|
||||||
stop 'Unable to set ZMQ_LINGER on zmq_socket_pull'
|
stop 'Unable to set ZMQ_LINGER on zmq_socket_pull'
|
||||||
|
|||||||
@ -155,7 +155,7 @@ function run_all_1h_1p() {
|
|||||||
ezfio set determinants read_wf True
|
ezfio set determinants read_wf True
|
||||||
qp_run mrcc_cassd $INPUT
|
qp_run mrcc_cassd $INPUT
|
||||||
energy="$(ezfio get mrcc_cassd energy)"
|
energy="$(ezfio get mrcc_cassd energy)"
|
||||||
eq $energy -76.2284994316618 1.e-4
|
eq $energy -76.2288648023833 1.e-4
|
||||||
|
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -166,7 +166,7 @@ function run_all_1h_1p() {
|
|||||||
}
|
}
|
||||||
|
|
||||||
@test "SCF H2O VDZ pseudo" {
|
@test "SCF H2O VDZ pseudo" {
|
||||||
run_HF h2o_pseudo.ezfio -16.9483708495521
|
run_HF h2o_pseudo.ezfio -16.9483703905461
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "FCI H2O VDZ pseudo" {
|
@test "FCI H2O VDZ pseudo" {
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user