Try to merge...
This commit is contained in:
Thomas Applencourt
commit
e99034d3f9
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@ -14,7 +14,7 @@ let spec =
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+> flag "m" (optional_with_default 1 int)
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~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
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+> flag "p" no_arg
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~doc:"Using pseudo."
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~doc:"Using pseudopotentials"
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+> anon ("xyz_file" %: string)
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;;
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@ -0,0 +1,62 @@
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#!/usr/bin/env python
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import os
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import sys
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import shelve
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import hashlib
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import re
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r = re.compile(ur'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
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p = re.compile(ur'-I IRPF90_temp/\S*\s+')
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mod = re.compile(ur'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?', re.MULTILINE | re.IGNORECASE)
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TMPDIR="/tmp/qp_compiler/"
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def main():
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# Create temp directory
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if "qp_compiler" not in os.listdir("/tmp"):
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os.mkdir("/tmp/qp_compiler/")
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line = sys.argv[1:]
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command = " ".join(line)
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command_clean = p.sub('',command)
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try:
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match = r.search(command_clean)
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input = match.group(1)
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output = match.group(2)
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except:
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os.system(command)
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return
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m = hashlib.md5()
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# Fread : read input
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with open(input,'r') as file:
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fread = file.read()
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m.update( " ".join( [ command, fread ] ))
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# Md5 Key containing command + content of Fread
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key = TMPDIR+m.hexdigest()
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try:
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# Try to return the content of the .o file
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with open(key,'r') as file:
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result = file.read()
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except IOError:
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# Compile the file -> .o
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os.system(command)
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# Read the .o
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with open(output,'r') as file:
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result = file.read()
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# Copy the .o in database
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if not mod.search(fread.replace('\n',' ')):
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with open(key,'w') as file:
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file.write(result)
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else:
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print input+' -> module'
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else:
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# Write the .o file
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with open(output,'w') as file:
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file.write(result)
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if __name__ == '__main__':
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main()
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@ -365,7 +365,10 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
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except ValueError:
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a_size_raw.append(dim)
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else:
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a_size_raw.append("{0}+{1}+1".format(begin, end))
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if begin[0] == '-':
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a_size_raw.append("{0}+{1}+1".format(end, begin[1:]))
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else:
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a_size_raw.append("{0}-{1}+1".format(end, begin))
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size_raw = ",".join(a_size_raw)
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@ -51,5 +51,7 @@ then
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
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else
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
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# echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2
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# echo $PWD/BASIS
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fi
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@ -18,4 +18,4 @@ cd ${QPACKAGE_ROOT}
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rm -f -- scripts/${DOCOPT}{,c}
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${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${DOCOPT_URL} ${DOCOPT}
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mv ${DOCOPT} scripts/utility/${DOCOPT}
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mv ${DOCOPT} scripts/utility/${DOCOPT}
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@ -16,6 +16,7 @@ fi
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cd ${QPACKAGE_ROOT}
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rm -f l${QPACKAGE_ROOT}/bin/m4
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if [[ -z ${M4} ]]
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then
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rm -f -- bin/m4
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@ -1,7 +1,7 @@
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#!/bin/bash
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#
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# Installs m4 for ocaml
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# Thu Oct 23 22:02:08 CEST 2014
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# Installs the ninja build system
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# Thu May 28 13:21:16 CEST 2015
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BASE="ninja"
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URL="https://github.com/martine/ninja/archive/master.tar.gz"
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@ -21,5 +21,3 @@ rm -rf ${BASE}
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mv ${BASE}-master ${BASE}
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cd ${BASE}
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./configure.py --bootstrap
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@ -0,0 +1,46 @@
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#!/bin/bash
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#
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# This script is automatically invoked by Makefiles and should not be invoked
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# by users.
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# Creates the Makefile.depend file. This file contains all the external source
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# files included by including other modules.
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# Thu Apr 3 01:44:09 CEST 2014
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if [[ -z ${QPACKAGE_ROOT} ]]
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then
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print "The QPACKAGE_ROOT environment variable is not set."
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print "Please reload the quantum_package.rc file."
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exit -1
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fi
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source ${QPACKAGE_ROOT}/scripts/qp_include.sh
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check_current_dir_is_module
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SRC=""
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OBJ=""
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DEPS="$NEEDED_MODULES"
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for M in ${DEPS}
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do
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# X is the list of external source files
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X=$(grep '^SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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for f in ${X}
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do
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SRC+=" ${M}/${f}"
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done
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X=$(grep '^OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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for f in ${X}
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do
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OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}"
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done
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done
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# Create the Makefile.depend
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cat << EOF > Makefile.depend
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# This file was created by the $0 script. Do not modify it by hand.
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SRC+=${SRC}
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OBJ+=${OBJ}
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EOF
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@ -186,7 +186,7 @@ def add_zero(array, size, type):
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def make_it_square(matrix, dim, type=float):
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"""
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matix the matrix to squate
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matix the matrix to square
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dim array [lmax, kmax]
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type the null value you want
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[[[28.59107316], [19.37583724]], [[50.25646328]]]
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|
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@ -29,7 +29,7 @@ EOF
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source quantum_package.rc
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mkdir -p install_logs
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echo "${BLUE}===== Installing IRPF90 ===== ${BLACK}"
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${QPACKAGE_ROOT}/scripts/install/install_irpf90.sh | tee ${QPACKAGE_ROOT}/install_logs/install_irpf90.log
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if [[ ! -d ${QPACKAGE_ROOT}/irpf90 ]] || [[ ! -x ${QPACKAGE_ROOT}/bin/irpf90 ]] || [[ ! -x ${QPACKAGE_ROOT}/bin/irpman ]]
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|
|
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@ -8,4 +8,4 @@ module bitmasks
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integer, parameter :: d_part2 = 4
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integer, parameter :: s_hole = 5
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integer, parameter :: s_part = 6
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end module
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end module bitmasks
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@ -0,0 +1,6 @@
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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@ -0,0 +1 @@
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AOs Pseudo
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@ -0,0 +1,70 @@
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=================
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DensityFit Module
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=================
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In this module, the basis of all the products of atomic orbitals is built.
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`aux_basis_coef <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L94>`_
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Exponents and coefficients of the auxiliary basis
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`aux_basis_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L37>`_
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Exponents of the auxiliary basis
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`aux_basis_expo <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L93>`_
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Exponents and coefficients of the auxiliary basis
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`aux_basis_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L36>`_
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Exponents of the auxiliary basis
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`aux_basis_idx <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L20>`_
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aux_basis_idx(k) -> i,j
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`aux_basis_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L40>`_
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Exponents of the auxiliary basis
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`aux_basis_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L2>`_
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Number of auxiliary basis functions
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`aux_basis_num_8 <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L3>`_
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Number of auxiliary basis functions
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`aux_basis_num_sqrt <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L1>`_
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Number of auxiliary basis functions
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`aux_basis_overlap_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L69>`_
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Auxiliary basis set
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`aux_basis_power <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L39>`_
|
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Exponents of the auxiliary basis
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`aux_basis_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L38>`_
|
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Exponents of the auxiliary basis
|
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`aux_basis_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L111>`_
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= ao_prim_num_max
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|
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`save_aux_basis <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L120>`_
|
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Undocumented
|
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|
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`aux_basis_four_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/overlap.irp.f#L1>`_
|
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\int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
|
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|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
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.. image:: tree_dependancy.png
|
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|
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
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|
|
@ -0,0 +1,12 @@
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aux_basis
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aux_basis_num integer
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aux_basis_num_sqrt integer
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aux_basis_idx integer (2,aux_basis_aux_basis_num)
|
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aux_basis_prim_num integer (aux_basis_aux_basis_num_sqrt)
|
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aux_basis_nucl integer (aux_basis_aux_basis_num_sqrt)
|
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aux_basis_power integer (aux_basis_aux_basis_num_sqrt,3)
|
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aux_basis_prim_num_max integer = maxval(aux_basis_aux_basis_prim_num)
|
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aux_basis_coef double precision (aux_basis_aux_basis_num_sqrt,aux_basis_aux_basis_prim_num_max)
|
||||
aux_basis_expo double precision (aux_basis_aux_basis_num_sqrt,aux_basis_aux_basis_prim_num_max)
|
||||
|
||||
|
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|
|
@ -0,0 +1,130 @@
|
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BEGIN_PROVIDER [ integer, aux_basis_num_sqrt ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_num ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_num_8 ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of auxiliary basis functions
|
||||
END_DOC
|
||||
integer :: align_double
|
||||
|
||||
if (do_pseudo) then
|
||||
! aux_basis_num_sqrt = ao_num + ao_pseudo_num
|
||||
aux_basis_num_sqrt = ao_num
|
||||
else
|
||||
endif
|
||||
|
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aux_basis_num = aux_basis_num_sqrt * (aux_basis_num_sqrt+1)/2
|
||||
aux_basis_num_8 = align_double(aux_basis_num)
|
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END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, aux_basis_idx, (2,aux_basis_num) ]
|
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implicit none
|
||||
BEGIN_DOC
|
||||
! aux_basis_idx(k) -> i,j
|
||||
END_DOC
|
||||
integer :: i,j,k
|
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k=0
|
||||
do j=1,aux_basis_num_sqrt
|
||||
do i=1,j
|
||||
k = k+1
|
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aux_basis_idx(1,k) = i
|
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aux_basis_idx(2,k) = j
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aux_basis_expo_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
|
||||
&BEGIN_PROVIDER [ double precision, aux_basis_coef_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_prim_num, (aux_basis_num_sqrt) ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_power, (aux_basis_num_sqrt,3) ]
|
||||
&BEGIN_PROVIDER [ integer, aux_basis_nucl, (aux_basis_num_sqrt) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Exponents of the auxiliary basis
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
do i=1,ao_prim_num_max
|
||||
aux_basis_expo_transp(i,j) = ao_expo_ordered_transp(i,j)
|
||||
aux_basis_coef_transp(i,j) = ao_coef_normalized_ordered_transp(i,j)
|
||||
enddo
|
||||
enddo
|
||||
do i=1,ao_num
|
||||
aux_basis_prim_num(i) = ao_prim_num(i)
|
||||
aux_basis_nucl(i) = ao_nucl(i)
|
||||
aux_basis_power(i,1:3) = ao_power(i,1:3)
|
||||
enddo
|
||||
|
||||
! do j=1,ao_pseudo_num
|
||||
! aux_basis_expo_transp(1,ao_num+j) = 0.5d0*pseudo_ao_expo(j)
|
||||
! aux_basis_coef_transp(1,ao_num+j) = 1.d0
|
||||
! aux_basis_power(ao_num+j,1:3) = 0
|
||||
! aux_basis_prim_num(ao_num+j) = 1
|
||||
! aux_basis_nucl(ao_num+j) = pseudo_ao_nucl(j)
|
||||
! enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aux_basis_overlap_matrix, (aux_basis_num_8,aux_basis_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Auxiliary basis set
|
||||
END_DOC
|
||||
integer :: m,n,i,j,k,l
|
||||
double precision :: aux_basis_four_overlap
|
||||
|
||||
aux_basis_overlap_matrix(1,1) = aux_basis_four_overlap(1,1,1,1)
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k,l,m,n) SCHEDULE(GUIDED)
|
||||
do m=1,aux_basis_num
|
||||
i = aux_basis_idx(1,m)
|
||||
j = aux_basis_idx(2,m)
|
||||
do n=1,m
|
||||
k = aux_basis_idx(1,n)
|
||||
l = aux_basis_idx(2,n)
|
||||
aux_basis_overlap_matrix(m,n) = aux_basis_four_overlap(i,j,k,l)
|
||||
aux_basis_overlap_matrix(n,m) = aux_basis_overlap_matrix(m,n)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aux_basis_expo, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
|
||||
&BEGIN_PROVIDER [ double precision, aux_basis_coef, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Exponents and coefficients of the auxiliary basis
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
aux_basis_expo = 0.d0
|
||||
aux_basis_coef = 0.d0
|
||||
do j=1,aux_basis_num_sqrt
|
||||
do i=1,aux_basis_prim_num(j)
|
||||
aux_basis_expo(j,i) = aux_basis_expo_transp(i,j)
|
||||
aux_basis_coef(j,i) = aux_basis_coef_transp(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, aux_basis_prim_num_max ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! = ao_prim_num_max
|
||||
END_DOC
|
||||
aux_basis_prim_num_max = ao_prim_num_max
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine save_aux_basis
|
||||
implicit none
|
||||
call ezfio_set_aux_basis_aux_basis_num(aux_basis_num)
|
||||
call ezfio_set_aux_basis_aux_basis_num_sqrt(aux_basis_num_sqrt)
|
||||
call ezfio_set_aux_basis_aux_basis_idx(aux_basis_idx)
|
||||
call ezfio_set_aux_basis_aux_basis_prim_num(aux_basis_prim_num)
|
||||
call ezfio_set_aux_basis_aux_basis_nucl(aux_basis_nucl)
|
||||
call ezfio_set_aux_basis_aux_basis_power(aux_basis_power)
|
||||
call ezfio_set_aux_basis_aux_basis_coef(aux_basis_coef)
|
||||
call ezfio_set_aux_basis_aux_basis_expo(aux_basis_expo)
|
||||
end
|
||||
|
|
@ -0,0 +1,66 @@
|
|||
double precision function aux_basis_four_overlap(i,j,k,l)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! \int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
|
||||
END_DOC
|
||||
integer,intent(in) :: i,j,k,l
|
||||
integer :: p,q,r,s
|
||||
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
|
||||
integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
|
||||
double precision :: overlap_x,overlap_y,overlap_z, overlap
|
||||
include 'include/constants.F'
|
||||
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
|
||||
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
|
||||
integer :: iorder_p(3), iorder_q(3)
|
||||
|
||||
dim1 = n_pt_max_integrals
|
||||
|
||||
num_i = aux_basis_nucl(i)
|
||||
num_j = aux_basis_nucl(j)
|
||||
num_k = aux_basis_nucl(k)
|
||||
num_l = aux_basis_nucl(l)
|
||||
aux_basis_four_overlap = 0.d0
|
||||
|
||||
do p = 1, 3
|
||||
I_power(p) = aux_basis_power(i,p)
|
||||
J_power(p) = aux_basis_power(j,p)
|
||||
K_power(p) = aux_basis_power(k,p)
|
||||
L_power(p) = aux_basis_power(l,p)
|
||||
I_center(p) = nucl_coord(num_i,p)
|
||||
J_center(p) = nucl_coord(num_j,p)
|
||||
K_center(p) = nucl_coord(num_k,p)
|
||||
L_center(p) = nucl_coord(num_l,p)
|
||||
enddo
|
||||
|
||||
do p = 1, aux_basis_prim_num(i)
|
||||
double precision :: coef1
|
||||
coef1 = aux_basis_coef_transp(p,i)
|
||||
do q = 1, aux_basis_prim_num(j)
|
||||
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
|
||||
aux_basis_expo_transp(p,i),aux_basis_expo_transp(q,j), &
|
||||
I_power,J_power,I_center,J_center,dim1)
|
||||
double precision :: coef2
|
||||
coef2 = coef1*aux_basis_coef_transp(q,j)*fact_p
|
||||
do r = 1, aux_basis_prim_num(k)
|
||||
double precision :: coef3
|
||||
coef3 = coef2*aux_basis_coef_transp(r,k)
|
||||
do s = 1, aux_basis_prim_num(l)
|
||||
double precision :: general_primitive_integral
|
||||
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q, &
|
||||
aux_basis_expo_transp(r,k),aux_basis_expo_transp(s,l), &
|
||||
K_power,L_power,K_center,L_center,dim1)
|
||||
double precision :: coef4
|
||||
coef4 = coef3*aux_basis_coef_transp(s,l)*fact_q
|
||||
call overlap_gaussian_xyz(P_center,Q_center,pp,qq,iorder_p,iorder_q,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
||||
aux_basis_four_overlap += coef4 * overlap
|
||||
enddo ! s
|
||||
enddo ! r
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
end
|
||||
|
||||
! TODO : Schwartz acceleration
|
||||
|
||||
|
||||
|
||||
|
|
@ -532,12 +532,6 @@ Documentation
|
|||
`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_casino.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`save_dets_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_qmcchem.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_qmcchem.irp.f#L46>`_
|
||||
Undocumented
|
||||
|
||||
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
|
|
|||
|
|
@ -1,51 +0,0 @@
|
|||
subroutine save_dets_qmcchem
|
||||
use bitmasks
|
||||
implicit none
|
||||
character :: c(mo_tot_num)
|
||||
integer :: i,k
|
||||
|
||||
integer, allocatable :: occ(:,:,:), occ_tmp(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: occ, occ_tmp
|
||||
|
||||
call ezfio_set_determinants_det_num(N_det)
|
||||
call ezfio_set_determinants_det_coef(psi_coef_sorted(1,1))
|
||||
|
||||
allocate (occ(elec_alpha_num,N_det,2))
|
||||
! OMP PARALLEL DEFAULT(NONE) &
|
||||
! OMP PRIVATE(occ_tmp,i,k)&
|
||||
! OMP SHARED(N_det,psi_det_sorted,elec_alpha_num, &
|
||||
! OMP occ,elec_beta_num,N_int)
|
||||
allocate (occ_tmp(N_int*bit_kind_size,2))
|
||||
occ_tmp = 0
|
||||
! OMP DO
|
||||
do i=1,N_det
|
||||
call bitstring_to_list(psi_det_sorted(1,1,i), occ_tmp(1,1), elec_alpha_num, N_int )
|
||||
call bitstring_to_list(psi_det_sorted(1,2,i), occ_tmp(1,2), elec_beta_num, N_int )
|
||||
do k=1,elec_alpha_num
|
||||
occ(k,i,1) = occ_tmp(k,1)
|
||||
occ(k,i,2) = occ_tmp(k,2)
|
||||
enddo
|
||||
enddo
|
||||
! OMP END DO
|
||||
deallocate(occ_tmp)
|
||||
! OMP END PARALLEL
|
||||
call ezfio_set_determinants_det_occ(occ)
|
||||
call write_int(output_determinants,N_det,'Determinants saved for QMC')
|
||||
deallocate(occ)
|
||||
open(unit=31,file=trim(ezfio_filename)//'/mo_basis/mo_classif')
|
||||
write(31,'(I1)') 1
|
||||
write(31,*) mo_tot_num
|
||||
do i=1,mo_tot_num
|
||||
write(31,'(A)') 'a'
|
||||
enddo
|
||||
close(31)
|
||||
call system('gzip -f '//trim(ezfio_filename)//'/mo_basis/mo_classif')
|
||||
|
||||
end
|
||||
|
||||
program save_for_qmc
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
! call save_dets_qmcchem
|
||||
call write_spindeterminants
|
||||
end
|
||||
|
|
@ -10,9 +10,6 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
|
||||
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
|
|
|
|||
|
|
@ -97,10 +97,10 @@ Documentation
|
|||
`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_
|
||||
Pseudo-potential
|
||||
|
||||
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L13>`_
|
||||
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L15>`_
|
||||
Local pseudo-potential
|
||||
|
||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L119>`_
|
||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L121>`_
|
||||
Local pseudo-potential
|
||||
|
||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
|
|||
END_DOC
|
||||
if (do_pseudo) then
|
||||
ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local
|
||||
! ao_pseudo_integral = ao_pseudo_integral_local
|
||||
! ao_pseudo_integral = ao_pseudo_integral_non_local
|
||||
else
|
||||
ao_pseudo_integral = 0.d0
|
||||
endif
|
||||
|
|
@ -221,3 +223,4 @@ END_PROVIDER
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -30,3 +30,4 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_n
|
|||
!$OMP END PARALLEL DO
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -201,7 +201,7 @@ double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
|
|||
! |_ (_) (_ (_| | (/_
|
||||
!
|
||||
|
||||
double precision :: fourpi,f,prod,prodp,binom,accu,bigR,bigI,ylm
|
||||
double precision :: fourpi,f,prod,prodp,binom_func,accu,bigR,bigI,ylm
|
||||
double precision :: theta_AC0,phi_AC0,theta_BC0,phi_BC0,ac,bc,big
|
||||
double precision :: areal,freal,breal,t1,t2,int_prod_bessel
|
||||
double precision :: arg
|
||||
|
|
@ -327,7 +327,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
|||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
array_coefs_A(k1,k2,k3)=binom(n_a(1),k1)*binom(n_a(2),k2)*binom(n_a(3),k3) &
|
||||
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -336,7 +336,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
|||
do k1p=0,n_b(1)
|
||||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
array_coefs_B(k1p,k2p,k3p)=binom(n_b(1),k1p)*binom(n_b(2),k2p)*binom(n_b(3),k3p) &
|
||||
array_coefs_B(k1p,k2p,k3p)=binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
|
||||
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -448,7 +448,7 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
|
|||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
|
||||
array_coefs_B(k1p,k2p,k3p)=binom(n_b(1),k1p)*binom(n_b(2),k2p)*binom(n_b(3),k3p) &
|
||||
array_coefs_B(k1p,k2p,k3p)=binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
|
||||
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -534,7 +534,7 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
|
|||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
|
||||
array_coefs_A(k1,k2,k3)=binom(n_a(1),k1)*binom(n_a(2),k2)*binom(n_a(3),k3) &
|
||||
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)
|
||||
|
||||
enddo
|
||||
|
|
@ -705,7 +705,7 @@ integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p
|
|||
double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0
|
||||
double precision,allocatable :: array_R_loc(:,:,:)
|
||||
double precision,allocatable :: array_coefs(:,:,:,:,:,:)
|
||||
double precision int_prod_bessel_loc,binom,accu,prod,ylm,bigI,arg
|
||||
double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
|
||||
|
||||
fourpi=4.d0*dacos(-1.d0)
|
||||
f=fourpi**1.5d0
|
||||
|
|
@ -762,9 +762,9 @@ allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:n
|
|||
do k1p=0,n_b(1)
|
||||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom(n_a(1),k1)*binom(n_a(2),k2)*binom(n_a(3),k3) &
|
||||
array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) &
|
||||
*binom(n_b(1),k1p)*binom(n_b(2),k2p)*binom(n_b(3),k3p) &
|
||||
*binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
|
||||
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -823,7 +823,7 @@ double precision function bigI(lambda,mu,l,m,k1,k2,k3)
|
|||
implicit none
|
||||
integer lambda,mu,l,m,k1,k2,k3
|
||||
integer k,i,kp,ip
|
||||
double precision pi,sum,factor1,factor2,cylm,cylmp,bigA,binom,fact,coef_pm
|
||||
double precision pi,sum,factor1,factor2,cylm,cylmp,bigA,binom_func,fact,coef_pm
|
||||
pi=dacos(-1.d0)
|
||||
|
||||
if(mu.gt.0.and.m.gt.0)then
|
||||
|
|
@ -834,8 +834,8 @@ do k=0,mu/2
|
|||
do i=0,lambda-mu
|
||||
do kp=0,m/2
|
||||
do ip=0,l-m
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
sum=sum+cylm*cylmp*bigA(mu-2*k+m-2*kp+k1,2*k+2*kp+k2,i+ip+k3)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -868,7 +868,7 @@ do i=0,lambda
|
|||
do kp=0,m/2
|
||||
do ip=0,l-m
|
||||
cylm=factor1*coef_pm(lambda,i)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
sum=sum+cylm*cylmp*bigA(m-2*kp+k1,2*kp+k2,i+ip+k3)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -884,7 +884,7 @@ factor2=dsqrt((2*l+1)/(4.d0*pi))
|
|||
do k=0,mu/2
|
||||
do i=0,lambda-mu
|
||||
do ip=0,l
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=factor2*coef_pm(l,ip)
|
||||
sum=sum+cylm*cylmp*bigA(mu-2*k +k1,2*k +k2,i+ip +k3)
|
||||
enddo
|
||||
|
|
@ -904,8 +904,8 @@ do k=0,(mu-1)/2
|
|||
do i=0,lambda-mu
|
||||
do kp=0,(m-1)/2
|
||||
do ip=0,l-m
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-(2*kp+1)+k1,(2*k+1)+(2*kp+1)+k2,i+ip+k3)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -926,7 +926,7 @@ do i=0,lambda
|
|||
do kp=0,(m-1)/2
|
||||
do ip=0,l-m
|
||||
cylm=factor1*coef_pm(lambda,i)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
sum=sum+cylm*cylmp*bigA(m-(2*kp+1)+k1,2*kp+1+k2,i+ip+k3)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -944,7 +944,7 @@ factor2=dsqrt((2*l+1)/(4.d0*pi))
|
|||
do k=0,(mu-1)/2
|
||||
do i=0,lambda-mu
|
||||
do ip=0,l
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=factor2*coef_pm(l,ip)
|
||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+k1,2*k+1+k2,i+ip+k3)
|
||||
enddo
|
||||
|
|
@ -964,8 +964,8 @@ do k=0,mu/2
|
|||
do i=0,lambda-mu
|
||||
do kp=0,(m-1)/2
|
||||
do ip=0,l-m
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
sum=sum+cylm*cylmp*bigA(mu-2*k+m-(2*kp+1)+k1,2*k+2*kp+1+k2,i+ip+k3)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -985,8 +985,8 @@ do k=0,(mu-1)/2
|
|||
do i=0,lambda-mu
|
||||
do kp=0,m/2
|
||||
do ip=0,l-m
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-2*kp+k1,2*k+1+2*kp+k2,i+ip+k3)
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -1699,14 +1699,14 @@ end
|
|||
double precision function coef_pm(n,k)
|
||||
implicit none
|
||||
integer n,k
|
||||
double precision arg,binom,binom_gen
|
||||
double precision arg,binom_func,binom_gen
|
||||
if(n.eq.0.and.k.ne.0)stop 'coef_pm not defined'
|
||||
if(n.eq.0.and.k.eq.0)then
|
||||
coef_pm=1.d0
|
||||
return
|
||||
endif
|
||||
arg=0.5d0*dfloat(n+k-1)
|
||||
coef_pm=2.d0**n*binom(n,k)*binom_gen(arg,n)
|
||||
coef_pm=2.d0**n*binom_func(n,k)*binom_gen(arg,n)
|
||||
end
|
||||
|
||||
!! Ylm_bis uses the series expansion of Ylm in xchap^i ychap^j zchap^k
|
||||
|
|
@ -1735,7 +1735,7 @@ end
|
|||
double precision function ylm_bis(l,m,theta,phi)
|
||||
implicit none
|
||||
integer l,m,k,i
|
||||
double precision x,y,z,theta,phi,sum,factor,pi,binom,fact,coef_pm,cylm
|
||||
double precision x,y,z,theta,phi,sum,factor,pi,binom_func,fact,coef_pm,cylm
|
||||
pi=dacos(-1.d0)
|
||||
x=dsin(theta)*dcos(phi)
|
||||
y=dsin(theta)*dsin(phi)
|
||||
|
|
@ -1745,7 +1745,7 @@ if(m.gt.0)then
|
|||
sum=0.d0
|
||||
do k=0,m/2
|
||||
do i=0,l-m
|
||||
cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom(m,2*k)*fact(m+i)/fact(i)*coef_pm(l,i+m)
|
||||
cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom_func(m,2*k)*fact(m+i)/fact(i)*coef_pm(l,i+m)
|
||||
sum=sum+cylm*x**(m-2*k)*y**(2*k)*z**i
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -1765,7 +1765,7 @@ m=-m
|
|||
sum=0.d0
|
||||
do k=0,(m-1)/2
|
||||
do i=0,l-m
|
||||
cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom(m,2*k+1)*fact(m+i)/fact(i)*coef_pm(l,i+m)
|
||||
cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom_func(m,2*k+1)*fact(m+i)/fact(i)*coef_pm(l,i+m)
|
||||
sum=sum+cylm*x**(m-(2*k+1))*y**(2*k+1)*z**i
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -1800,13 +1800,6 @@ end
|
|||
!!
|
||||
!! with a_k= 2^n binom(n,k) binom( (n+k-1)/2, n )
|
||||
|
||||
double precision function binom(i,j)
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: fact
|
||||
binom = fact(i)/(fact(j)*fact(i-j))
|
||||
end
|
||||
|
||||
double precision function binom_gen(alpha,n)
|
||||
implicit none
|
||||
integer :: n,k
|
||||
|
|
@ -2087,4 +2080,90 @@ end
|
|||
end
|
||||
|
||||
|
||||
|
||||
! l,m : Y(l,m) parameters
|
||||
! c(3) : pseudopotential center
|
||||
! a(3) : Atomic Orbital center
|
||||
! n_a(3) : Powers of x,y,z in the Atomic Orbital
|
||||
! g_a : Atomic Orbital exponent
|
||||
! r : Distance between the Atomic Orbital center and the considered point
|
||||
double precision function ylm_orb(l,m,c,a,n_a,g_a,r)
|
||||
implicit none
|
||||
integer lmax_max,ntot_max
|
||||
parameter (lmax_max=2)
|
||||
parameter (ntot_max=14)
|
||||
integer l,m
|
||||
double precision a(3),g_a,c(3)
|
||||
double precision prod,binom_func,accu,bigI,ylm,bessel_mod
|
||||
double precision theta_AC0,phi_AC0,ac,factor,fourpi,arg,r,areal
|
||||
integer ntotA,mu,k1,k2,k3,lambda
|
||||
integer n_a(3)
|
||||
double precision &
|
||||
array_I_A(0:lmax_max+ntot_max,-(lmax_max+ntot_max):lmax_max+ntot_max,0:ntot_max,0:ntot_max,0:ntot_max)
|
||||
double precision array_coefs_A(0:ntot_max,0:ntot_max,0:ntot_max), y
|
||||
|
||||
ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
|
||||
arg=g_a*(ac**2+r**2)
|
||||
fourpi=4.d0*dacos(-1.d0)
|
||||
factor=fourpi*dexp(-arg)
|
||||
areal=2.d0*g_a*ac
|
||||
ntotA=n_a(1)+n_a(2)+n_a(3)
|
||||
|
||||
if(ntotA.gt.ntot_max)stop 'increase ntot_max'
|
||||
|
||||
if(ac.eq.0.d0)then
|
||||
ylm_orb=dsqrt(fourpi)*r**ntotA*dexp(-g_a*r**2)*bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
|
||||
return
|
||||
else
|
||||
|
||||
theta_AC0=dacos( (a(3)-c(3))/ac )
|
||||
phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac)
|
||||
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) &
|
||||
*r**(k1+k2+k3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do lambda=0,l+ntotA
|
||||
do mu=-lambda,lambda
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
array_I_A(lambda,mu,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
accu=0.d0
|
||||
do lambda=0,l+ntotA
|
||||
do mu=-lambda,lambda
|
||||
y = ylm(lambda,mu,theta_AC0,phi_AC0)
|
||||
if (y == 0.d0) then
|
||||
cycle
|
||||
endif
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
prod=y*array_coefs_A(k1,k2,k3)*array_I_A(lambda,mu,k1,k2,k3)
|
||||
if (prod == 0.d0) then
|
||||
cycle
|
||||
endif
|
||||
if (areal*r < 100.d0) then ! overflow!
|
||||
accu=accu+prod*bessel_mod(areal*r,lambda)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
ylm_orb=factor*accu
|
||||
return
|
||||
endif
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -20,6 +20,51 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L51>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L355>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
|
@ -53,7 +98,7 @@ Documentation
|
|||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L144>`_
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L145>`_
|
||||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L43>`_
|
||||
|
|
@ -62,7 +107,7 @@ Documentation
|
|||
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L34>`_
|
||||
Dressing matrix in SD basis
|
||||
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L159>`_
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L160>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,414 @@
|
|||
subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization.
|
||||
!
|
||||
! dets_in : bitmasks corresponding to determinants
|
||||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten
|
||||
! on exit
|
||||
!
|
||||
! dim_in : leftmost dimension of u_in
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! iunit : Unit number for the I/O
|
||||
!
|
||||
! Initial guess vectors are not necessarily orthonormal
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, Nint, iunit, istate
|
||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
double precision, allocatable :: H_jj(:)
|
||||
|
||||
double precision :: diag_h_mat_elem
|
||||
integer :: i
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (sze > 0)
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
allocate(H_jj(sze))
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(sze,H_jj,dets_in,Nint,istate,delta_ij) &
|
||||
!$OMP PRIVATE(i)
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,sze
|
||||
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + delta_ij(i,i,istate)
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
|
||||
deallocate (H_jj)
|
||||
end
|
||||
|
||||
subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
! dets_in : bitmasks corresponding to determinants
|
||||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten
|
||||
! on exit
|
||||
!
|
||||
! dim_in : leftmost dimension of u_in
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! iunit : Unit for the I/O
|
||||
!
|
||||
! Initial guess vectors are not necessarily orthonormal
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, Nint, istate
|
||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||
double precision, intent(in) :: H_jj(sze)
|
||||
integer, intent(in) :: iunit
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
|
||||
integer :: iter
|
||||
integer :: i,j,k,l,m
|
||||
logical :: converged
|
||||
|
||||
double precision :: overlap(N_st,N_st)
|
||||
double precision :: u_dot_v, u_dot_u
|
||||
|
||||
integer, allocatable :: kl_pairs(:,:)
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2
|
||||
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
|
||||
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision :: residual_norm(N_st)
|
||||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
|
||||
PROVIDE det_connections
|
||||
|
||||
call write_time(iunit)
|
||||
call wall_time(wall)
|
||||
call cpu_time(cpu)
|
||||
write(iunit,'(A)') ''
|
||||
write(iunit,'(A)') 'Davidson Diagonalization'
|
||||
write(iunit,'(A)') '------------------------'
|
||||
write(iunit,'(A)') ''
|
||||
call write_int(iunit,N_st,'Number of states')
|
||||
call write_int(iunit,sze,'Number of determinants')
|
||||
write(iunit,'(A)') ''
|
||||
write_buffer = '===== '
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ================'
|
||||
enddo
|
||||
write(iunit,'(A)') trim(write_buffer)
|
||||
write_buffer = ' Iter'
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' Energy Residual'
|
||||
enddo
|
||||
write(iunit,'(A)') trim(write_buffer)
|
||||
write_buffer = '===== '
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ================'
|
||||
enddo
|
||||
write(iunit,'(A)') trim(write_buffer)
|
||||
|
||||
allocate( &
|
||||
kl_pairs(2,N_st*(N_st+1)/2), &
|
||||
W(sze,N_st,davidson_sze_max), &
|
||||
U(sze,N_st,davidson_sze_max), &
|
||||
R(sze,N_st), &
|
||||
h(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))
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (sze > 0)
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
|
||||
! Initialization
|
||||
! ==============
|
||||
|
||||
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,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
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
do while (.not.converged)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
|
||||
do k=1,N_st
|
||||
!$OMP DO
|
||||
do i=1,sze
|
||||
U(i,k,1) = u_in(i,k)
|
||||
enddo
|
||||
!$OMP END DO
|
||||
enddo
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do iter=1,davidson_sze_max-1
|
||||
|
||||
! Compute W_k = H |u_k>
|
||||
! ----------------------
|
||||
|
||||
do k=1,N_st
|
||||
call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
|
||||
enddo
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
||||
do l=1,N_st
|
||||
do k=1,N_st
|
||||
do iter2=1,iter-1
|
||||
h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
|
||||
h(k,iter,l,iter2) = h(k,iter2,l,iter)
|
||||
enddo
|
||||
enddo
|
||||
do k=1,l
|
||||
h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
|
||||
h(l,iter,k,iter) = h(k,iter,l,iter)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!DEBUG H MATRIX
|
||||
!do i=1,iter
|
||||
! print '(10(x,F16.10))', h(1,i,1,1:i)
|
||||
!enddo
|
||||
!print *, ''
|
||||
!END
|
||||
|
||||
! Diagonalize h
|
||||
! -------------
|
||||
call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
|
||||
|
||||
! Express eigenvectors of h in the determinant basis
|
||||
! --------------------------------------------------
|
||||
|
||||
do k=1,N_st
|
||||
do i=1,sze
|
||||
U(i,k,iter+1) = 0.d0
|
||||
W(i,k,iter+1) = 0.d0
|
||||
do l=1,N_st
|
||||
do iter2=1,iter
|
||||
U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
|
||||
W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute residual vector
|
||||
! -----------------------
|
||||
|
||||
do k=1,N_st
|
||||
do i=1,sze
|
||||
R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
|
||||
enddo
|
||||
residual_norm(k) = u_dot_u(R(1,k),sze)
|
||||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
to_print(2,k) = residual_norm(k)
|
||||
enddo
|
||||
|
||||
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
|
||||
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
||||
if (converged) then
|
||||
exit
|
||||
endif
|
||||
|
||||
|
||||
! Davidson step
|
||||
! -------------
|
||||
|
||||
do k=1,N_st
|
||||
do i=1,sze
|
||||
U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Gram-Schmidt
|
||||
! ------------
|
||||
|
||||
double precision :: c
|
||||
do k=1,N_st
|
||||
do iter2=1,iter
|
||||
do l=1,N_st
|
||||
c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
|
||||
do i=1,sze
|
||||
U(i,k,iter+1) -= c * U(i,l,iter2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do l=1,k-1
|
||||
c = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
|
||||
do i=1,sze
|
||||
U(i,k,iter+1) -= c * U(i,l,iter+1)
|
||||
enddo
|
||||
enddo
|
||||
call normalize( U(1,k,iter+1), sze )
|
||||
enddo
|
||||
|
||||
!DEBUG : CHECK OVERLAP
|
||||
!print *, '==='
|
||||
!do k=1,iter+1
|
||||
! do l=1,k
|
||||
! c = u_dot_v(U(1,1,k),U(1,1,l),sze)
|
||||
! print *, k,l, c
|
||||
! enddo
|
||||
!enddo
|
||||
!print *, '==='
|
||||
!pause
|
||||
!END DEBUG
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
if (.not.converged) then
|
||||
iter = davidson_sze_max-1
|
||||
endif
|
||||
|
||||
! Re-contract to u_in
|
||||
! -----------
|
||||
|
||||
do k=1,N_st
|
||||
energies(k) = lambda(k)
|
||||
do i=1,sze
|
||||
u_in(i,k) = 0.d0
|
||||
do iter2=1,iter
|
||||
do l=1,N_st
|
||||
u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
write_buffer = '===== '
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ================'
|
||||
enddo
|
||||
write(iunit,'(A)') trim(write_buffer)
|
||||
write(iunit,'(A)') ''
|
||||
call write_time(iunit)
|
||||
|
||||
deallocate ( &
|
||||
kl_pairs, &
|
||||
W, &
|
||||
U, &
|
||||
R, &
|
||||
h, &
|
||||
y, &
|
||||
lambda &
|
||||
)
|
||||
abort_here = abort_all
|
||||
end
|
||||
|
||||
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
END_DOC
|
||||
integer, intent(in) :: n,Nint,istate
|
||||
double precision, intent(out) :: v_0(n)
|
||||
double precision, intent(in) :: u_0(n)
|
||||
double precision, intent(in) :: H_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
integer, allocatable :: idx(:)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj
|
||||
integer :: i0, j0
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy delta_ij
|
||||
integer, parameter :: block_size = 157
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
|
||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
|
||||
!$OMP DO SCHEDULE(static)
|
||||
do i=1,n
|
||||
v_0(i) = H_jj(i) * u_0(i)
|
||||
enddo
|
||||
!$OMP END DO
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,n
|
||||
idx(0) = i
|
||||
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||
hij = hij + delta_ij(j,i,istate)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP CRITICAL
|
||||
do i=1,n
|
||||
v_0(i) = v_0(i) + vt(i)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
deallocate(idx,vt)
|
||||
!$OMP END PARALLEL
|
||||
end
|
||||
|
||||
|
||||
|
|
@ -92,9 +92,10 @@ END_PROVIDER
|
|||
|
||||
if (diag_algorithm == "Davidson") then
|
||||
|
||||
stop 'use Lapack'
|
||||
! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
|
||||
! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants)
|
||||
integer :: istate
|
||||
istate = 1
|
||||
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
|
||||
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
|
||||
|
||||
else if (diag_algorithm == "Lapack") then
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,53 @@
|
|||
.PHONY: default silent
|
||||
export
|
||||
ifneq ($(IN_MAKE),1)
|
||||
|
||||
default:
|
||||
@$(MAKE) -C $(QPACKAGE_ROOT)/src $$(basename $(PWD))
|
||||
|
||||
veryclean:
|
||||
clean_modules.sh
|
||||
|
||||
clean:
|
||||
IN_MAKE=1 make clean
|
||||
|
||||
else # Called by scripts/build_module.sh
|
||||
|
||||
default: all .gitignore
|
||||
|
||||
# Include the user's config
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.config
|
||||
|
||||
# Create the NEEDED_CHILDREN_MODULES variable, needed for IRPF90
|
||||
NEEDED_CHILDREN_MODULES=$(shell module_handler.py print_genealogy)
|
||||
|
||||
# Check and update dependencies
|
||||
include Makefile.depend
|
||||
|
||||
|
||||
# Define the Makefile common variables
|
||||
EZFIO_DIR=$(QPACKAGE_ROOT)/EZFIO
|
||||
EZFIO=$(EZFIO_DIR)/lib/libezfio_irp.a
|
||||
INCLUDE_DIRS=$(NEEDED_CHILDREN_MODULES) include
|
||||
|
||||
clean_links:
|
||||
rm -f $(INCLUDE_DIRS) $$(basename $$PWD)
|
||||
|
||||
LIB+=$(EZFIO) $(MKL)
|
||||
IRPF90+=$(patsubst %, -I %, $(INCLUDE_DIRS)) $(IRPF90_FLAGS)
|
||||
|
||||
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_CHILDREN_MODULES $(wildcard *.py)
|
||||
- $(IRPF90)
|
||||
- update_README.py
|
||||
|
||||
include irpf90.make
|
||||
|
||||
endif
|
||||
|
||||
.gitignore:
|
||||
$(QPACKAGE_ROOT)/scripts/create/create_gitignore.sh
|
||||
|
||||
# Frequent typos
|
||||
clena: clean
|
||||
veryclena: veryclean
|
||||
vercylean: veryclean
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90_FLAGS+= --align=32
|
||||
FC = ifort -g
|
||||
#FC = cache_compile.py ifort -g # Accelerates compilation
|
||||
FCFLAGS=
|
||||
FCFLAGS+= -xHost
|
||||
#FCFLAGS+= -xAVX
|
||||
FCFLAGS+= -O2
|
||||
FCFLAGS+= -ip
|
||||
FCFLAGS+= -opt-prefetch
|
||||
FCFLAGS+= -ftz
|
||||
MKL=-mkl=parallel
|
||||
NINJA=ninja
|
||||
|
||||
ifeq ($(PROFILE),1)
|
||||
FC += -p -g
|
||||
CXX += -pg
|
||||
endif
|
||||
|
||||
ifeq ($(OPENMP),1)
|
||||
FC += -openmp
|
||||
IRPF90_FLAGS += --openmp
|
||||
CXX += -fopenmp
|
||||
endif
|
||||
|
||||
ifeq ($(DEBUG),1)
|
||||
FC += -C -traceback -fpe0
|
||||
FCFLAGS+= -axSSE2
|
||||
IRPF90_FLAGS += -a
|
||||
#FCFLAGS =-O0
|
||||
endif
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 32 KiB After Width: | Height: | Size: 30 KiB |
|
|
@ -1 +1 @@
|
|||
AOs Integrals_Bielec Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils
|
||||
AOs Integrals_Bielec Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DensityFit DDCI_selected Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils QmcChem
|
||||
|
|
@ -1 +1 @@
|
|||
Ezfio_files
|
||||
Ezfio_files Utils
|
||||
|
|
|
|||
|
|
@ -15,6 +15,7 @@ Needed Modules
|
|||
.. image:: tree_dependancy.png
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
|
|
|||
|
|
@ -55,3 +55,34 @@ doc: Using pseudo potential integral of not
|
|||
interface: input
|
||||
default: False
|
||||
|
||||
[pseudo_grid_size]
|
||||
type: integer
|
||||
doc: Nb of points of the QMC grid
|
||||
interface: input
|
||||
default: 1000
|
||||
|
||||
[pseudo_grid_rmax]
|
||||
type: double precision
|
||||
doc: R_maxof the QMC grid
|
||||
interface: input
|
||||
default: 10.0
|
||||
|
||||
[ao_pseudo_grid]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: output
|
||||
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
||||
|
||||
[mo_pseudo_grid]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: output
|
||||
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
||||
|
||||
[pseudo_matrix]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: output
|
||||
size: (aux_basis.aux_basis_num_sqrt,aux_basis.aux_basis_num_sqrt)
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -18,5 +18,9 @@ Needed Modules
|
|||
|
||||
.. image:: tree_dependancy.png
|
||||
|
||||
<<<<<<< HEAD
|
||||
=======
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
>>>>>>> LCPQ-master
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,6 @@
|
|||
# Define here all new external source files and objects.Don't forget to prefix the
|
||||
# object files with IRPF90_temp/
|
||||
SRC=
|
||||
OBJ=
|
||||
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
||||
|
|
@ -0,0 +1 @@
|
|||
Determinants DensityFit
|
||||
|
|
@ -0,0 +1,56 @@
|
|||
==============
|
||||
QmcChem Module
|
||||
==============
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L225>`_
|
||||
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
|
||||
.br
|
||||
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
|
||||
`aux_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L1>`_
|
||||
Pseudo-potential
|
||||
|
||||
`aux_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L15>`_
|
||||
Local pseudo-potential
|
||||
|
||||
`aux_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L121>`_
|
||||
Local pseudo-potential
|
||||
|
||||
`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L276>`_
|
||||
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
|
||||
.br
|
||||
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
|
||||
`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
|
||||
Undocumented
|
||||
|
||||
`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L12>`_
|
||||
Pseudo-potential expressed in the basis of ao products
|
||||
|
||||
`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L1>`_
|
||||
Write the pseudo_potential into the EZFIO file
|
||||
|
||||
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/save_for_qmcchem.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `DensityFit <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit>`_
|
||||
|
||||
|
|
@ -0,0 +1,341 @@
|
|||
BEGIN_PROVIDER [ double precision, aux_pseudo_integral, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Pseudo-potential
|
||||
END_DOC
|
||||
if (do_pseudo) then
|
||||
! aux_pseudo_integral = aux_pseudo_integral_local + aux_pseudo_integral_non_local
|
||||
! aux_pseudo_integral = aux_pseudo_integral_local
|
||||
aux_pseudo_integral = aux_pseudo_integral_non_local
|
||||
else
|
||||
aux_pseudo_integral = 0.d0
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aux_pseudo_integral_local, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Local pseudo-potential
|
||||
END_DOC
|
||||
double precision :: alpha, beta, gama, delta
|
||||
integer :: num_A,num_B
|
||||
double precision :: A_center(3),B_center(3),C_center(3)
|
||||
integer :: power_A(3),power_B(3)
|
||||
integer :: i,j,k,l,n_pt_in,m
|
||||
double precision :: Vloc, Vpseudo
|
||||
|
||||
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
|
||||
integer :: thread_num
|
||||
|
||||
aux_pseudo_integral_local = 0.d0
|
||||
|
||||
!! Dump array
|
||||
integer, allocatable :: n_k_dump(:)
|
||||
double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
|
||||
|
||||
allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax))
|
||||
|
||||
|
||||
! _
|
||||
! / _. | _ |
|
||||
! \_ (_| | (_ |_| |
|
||||
!
|
||||
|
||||
print*, 'Providing the nuclear electron pseudo integrals '
|
||||
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
|
||||
!$OMP num_A,num_B,Z,c,n_pt_in, &
|
||||
!$OMP v_k_dump,n_k_dump, dz_k_dump, &
|
||||
!$OMP wall_0,wall_2,thread_num) &
|
||||
!$OMP SHARED (aux_basis_num_sqrt,aux_basis_prim_num,aux_basis_expo_transp,aux_basis_power,aux_basis_nucl,nucl_coord,aux_basis_coef_transp, &
|
||||
!$OMP aux_pseudo_integral_local,nucl_num,nucl_charge, &
|
||||
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
|
||||
!$OMP wall_1)
|
||||
|
||||
!$OMP DO SCHEDULE (guided)
|
||||
|
||||
do j = 1, aux_basis_num_sqrt
|
||||
|
||||
num_A = aux_basis_nucl(j)
|
||||
power_A(1:3)= aux_basis_power(j,1:3)
|
||||
A_center(1:3) = nucl_coord(num_A,1:3)
|
||||
|
||||
do i = 1, aux_basis_num_sqrt
|
||||
|
||||
num_B = aux_basis_nucl(i)
|
||||
power_B(1:3)= aux_basis_power(i,1:3)
|
||||
B_center(1:3) = nucl_coord(num_B,1:3)
|
||||
|
||||
do l=1,aux_basis_prim_num(j)
|
||||
alpha = aux_basis_expo_transp(l,j)
|
||||
|
||||
do m=1,aux_basis_prim_num(i)
|
||||
beta = aux_basis_expo_transp(m,i)
|
||||
double precision :: c
|
||||
c = 0.d0
|
||||
|
||||
do k = 1, nucl_num
|
||||
double precision :: Z
|
||||
Z = nucl_charge(k)
|
||||
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
|
||||
v_k_dump = pseudo_v_k(k,1:pseudo_klocmax)
|
||||
n_k_dump = pseudo_n_k(k,1:pseudo_klocmax)
|
||||
dz_k_dump = pseudo_dz_k(k,1:pseudo_klocmax)
|
||||
|
||||
c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump, &
|
||||
A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||||
|
||||
enddo
|
||||
aux_pseudo_integral_local(i,j) = aux_pseudo_integral_local(i,j) + &
|
||||
aux_basis_coef_transp(l,j)*aux_basis_coef_transp(m,i)*c
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall_2)
|
||||
if (thread_num == 0) then
|
||||
if (wall_2 - wall_0 > 1.d0) then
|
||||
wall_0 = wall_2
|
||||
print*, 100.*float(j)/float(aux_basis_num_sqrt), '% in ', &
|
||||
wall_2-wall_1, 's'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
deallocate(n_k_dump,v_k_dump, dz_k_dump)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aux_pseudo_integral_non_local, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Local pseudo-potential
|
||||
END_DOC
|
||||
double precision :: alpha, beta, gama, delta
|
||||
integer :: num_A,num_B
|
||||
double precision :: A_center(3),B_center(3),C_center(3)
|
||||
integer :: power_A(3),power_B(3)
|
||||
integer :: i,j,k,l,n_pt_in,m
|
||||
double precision :: Vloc, Vpseudo
|
||||
|
||||
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
|
||||
integer :: thread_num
|
||||
|
||||
aux_pseudo_integral_non_local = 0.d0
|
||||
|
||||
!! Dump array
|
||||
integer, allocatable :: n_kl_dump(:,:)
|
||||
double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
|
||||
|
||||
allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax))
|
||||
|
||||
! _
|
||||
! / _. | _ |
|
||||
! \_ (_| | (_ |_| |
|
||||
!
|
||||
|
||||
print*, 'Providing the nuclear electron pseudo integrals '
|
||||
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
|
||||
!$OMP num_A,num_B,Z,c,n_pt_in, &
|
||||
!$OMP n_kl_dump, v_kl_dump, dz_kl_dump, &
|
||||
!$OMP wall_0,wall_2,thread_num) &
|
||||
!$OMP SHARED (aux_basis_num_sqrt,aux_basis_prim_num,aux_basis_expo_transp,aux_basis_power,aux_basis_nucl,nucl_coord,aux_basis_coef_transp, &
|
||||
!$OMP aux_pseudo_integral_non_local,nucl_num,nucl_charge, &
|
||||
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
|
||||
!$OMP wall_1)
|
||||
|
||||
!$OMP DO SCHEDULE (guided)
|
||||
|
||||
do j = 1, aux_basis_num_sqrt
|
||||
|
||||
num_A = aux_basis_nucl(j)
|
||||
power_A(1:3)= aux_basis_power(j,1:3)
|
||||
A_center(1:3) = nucl_coord(num_A,1:3)
|
||||
|
||||
do i = 1, aux_basis_num_sqrt
|
||||
|
||||
num_B = aux_basis_nucl(i)
|
||||
power_B(1:3)= aux_basis_power(i,1:3)
|
||||
B_center(1:3) = nucl_coord(num_B,1:3)
|
||||
|
||||
do l=1,aux_basis_prim_num(j)
|
||||
alpha = aux_basis_expo_transp(l,j)
|
||||
|
||||
do m=1,aux_basis_prim_num(i)
|
||||
beta = aux_basis_expo_transp(m,i)
|
||||
double precision :: c
|
||||
c = 0.d0
|
||||
|
||||
do k = 1, nucl_num
|
||||
double precision :: Z
|
||||
Z = nucl_charge(k)
|
||||
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
|
||||
n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
|
||||
v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
|
||||
dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
|
||||
|
||||
c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||||
|
||||
enddo
|
||||
aux_pseudo_integral_non_local(i,j) = aux_pseudo_integral_non_local(i,j) + &
|
||||
aux_basis_coef_transp(l,j)*aux_basis_coef_transp(m,i)*c
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall_2)
|
||||
if (thread_num == 0) then
|
||||
if (wall_2 - wall_0 > 1.d0) then
|
||||
wall_0 = wall_2
|
||||
print*, 100.*float(j)/float(aux_basis_num_sqrt), '% in ', &
|
||||
wall_2-wall_1, 's'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
|
||||
!
|
||||
! <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
END_DOC
|
||||
! l,m : Y(l,m) parameters
|
||||
! c(3) : pseudopotential center
|
||||
! a(3) : Atomic Orbital center
|
||||
! n_a(3) : Powers of x,y,z in the Atomic Orbital
|
||||
! g_a : Atomic Orbital exponent
|
||||
! r : Distance between the Atomic Orbital center and the considered point
|
||||
double precision, external :: ylm_orb
|
||||
integer :: n_a(3)
|
||||
double precision :: a(3), c(3), g_a
|
||||
integer :: i,j,k,l,m,n,p
|
||||
double precision :: r(pseudo_grid_size), dr, Ulc
|
||||
double precision :: y
|
||||
|
||||
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
|
||||
r(1) = 0.d0
|
||||
do j=2,pseudo_grid_size
|
||||
r(j) = r(j-1) + dr
|
||||
enddo
|
||||
|
||||
ao_pseudo_grid = 0.d0
|
||||
do j=1,pseudo_grid_size
|
||||
do k=1,nucl_num
|
||||
c(1:3) = nucl_coord(k,1:3)
|
||||
do l=0,pseudo_lmax
|
||||
do i=1,ao_num
|
||||
a(1:3) = nucl_coord(ao_nucl(i),1:3)
|
||||
n_a(1:3) = ao_power(i,1:3)
|
||||
do p=1,ao_prim_num(i)
|
||||
g_a = ao_expo_ordered_transp(p,i)
|
||||
do m=-l,l
|
||||
y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
|
||||
ao_pseudo_grid(i,m,l,k,j) = ao_pseudo_grid(i,m,l,k,j) + &
|
||||
ao_coef_normalized_ordered_transp(p,i)*y
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
|
||||
!
|
||||
! <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
END_DOC
|
||||
! l,m : Y(l,m) parameters
|
||||
! c(3) : pseudopotential center
|
||||
! a(3) : Atomic Orbital center
|
||||
! n_a(3) : Powers of x,y,z in the Atomic Orbital
|
||||
! g_a : Atomic Orbital exponent
|
||||
! r : Distance between the Atomic Orbital center and the considered point
|
||||
double precision, external :: ylm_orb
|
||||
integer :: n_a(3)
|
||||
double precision :: a(3), c(3), g_a
|
||||
integer :: i,j,k,l,m,n,p
|
||||
double precision :: r(pseudo_grid_size), dr, Ulc
|
||||
double precision :: y
|
||||
|
||||
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
|
||||
r(1) = 0.d0
|
||||
do j=2,pseudo_grid_size
|
||||
r(j) = r(j-1) + dr
|
||||
enddo
|
||||
|
||||
mo_pseudo_grid = 0.d0
|
||||
do n=1,pseudo_grid_size
|
||||
do k=1,nucl_num
|
||||
do l=0,pseudo_lmax
|
||||
do m=-l,l
|
||||
do j=1,mo_tot_num
|
||||
do i=1,ao_num
|
||||
mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
|
||||
ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
double precision function test_pseudo_grid_ao(i,j)
|
||||
implicit none
|
||||
integer, intent(in) :: i,j
|
||||
integer :: k,l,m,n
|
||||
double precision :: r, dr,u
|
||||
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
|
||||
|
||||
test_pseudo_grid_ao = 0.d0
|
||||
r = 0.d0
|
||||
do k=1,pseudo_grid_size
|
||||
do n=1,nucl_num
|
||||
do l = 0,pseudo_lmax
|
||||
u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
|
||||
do m=-l,l
|
||||
test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
r = r+dr
|
||||
enddo
|
||||
end
|
||||
|
|
@ -0,0 +1,171 @@
|
|||
subroutine write_pseudopotential
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Write the pseudo_potential into the EZFIO file
|
||||
END_DOC
|
||||
! call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix)
|
||||
! call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
|
||||
call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pseudo_matrix, (aux_basis_num_sqrt,aux_basis_num_sqrt) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Pseudo-potential expressed in the basis of ao products
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: info, m,n, lwork, lda, ldu, ldvt
|
||||
integer, allocatable :: iwork(:)
|
||||
character :: jobz
|
||||
double precision, allocatable :: a(:,:),work(:)
|
||||
|
||||
double precision,allocatable :: U(:,:)
|
||||
double precision,allocatable :: Vt(:,:)
|
||||
double precision,allocatable :: S(:), B(:)
|
||||
|
||||
|
||||
|
||||
jobz = 'A'
|
||||
m = aux_basis_num
|
||||
n = aux_basis_num
|
||||
lda = size(aux_basis_overlap_matrix,1)
|
||||
ldu = lda
|
||||
ldvt = lda
|
||||
lwork = -1
|
||||
|
||||
! allocate (A(lda,n), U(ldu,n), Vt(ldvt,n), S(n), work(1), b(n), iwork(8*n))
|
||||
allocate (A(lda,n), U(ldu,n), Vt(ldvt,n), S(n), work(1), b(n),iwork(1))
|
||||
|
||||
work(1) = 1
|
||||
do i=1,n
|
||||
do j=1,n
|
||||
A(i,j) = aux_basis_overlap_matrix(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! call dgesdd(jobz, m, n, A, lda, s, u, ldu, vt, ldvt, work, lwork, iwork, info)
|
||||
call dgesvd(jobz, jobz, m, n, a, lda, s, u, ldu, vt, ldvt, work, lwork, info)
|
||||
lwork = int(work(1))
|
||||
deallocate(work)
|
||||
|
||||
print *, 'Fitting pseudo-potentials'
|
||||
|
||||
allocate(work(lwork))
|
||||
! call dgesdd(jobz, m, n, A, lda, s, u, ldu, vt, ldvt, work, lwork, iwork, info)
|
||||
call dgesvd(jobz, jobz, m, n, a, lda, s, u, ldu, vt, ldvt, work, lwork, info)
|
||||
deallocate(work)
|
||||
|
||||
do i=1,n
|
||||
print *, i, s(i)
|
||||
enddo
|
||||
|
||||
do k=1,n
|
||||
if (s(k) < 1.d-1) then
|
||||
s(k) = 0.d0
|
||||
else
|
||||
s(k) = 1.d0/s(k)
|
||||
endif
|
||||
do m=1,n
|
||||
Vt(m,k) = S(m) * Vt(m,k)
|
||||
enddo
|
||||
enddo
|
||||
call dgemm('N','N',n,n,n,1.d0,U,lda,Vt,ldvt,0.d0,A,lda)
|
||||
! do k=1,n
|
||||
! do l=1,n
|
||||
! A(k,l) = 0.d0
|
||||
! do m=1,n
|
||||
! A(k,l) = A(k,l) + U(k,m) * Vt(m,l)
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
do k=1,n
|
||||
i = aux_basis_idx(1,k)
|
||||
j = aux_basis_idx(2,k)
|
||||
b(k) = aux_pseudo_integral(i,j)
|
||||
enddo
|
||||
|
||||
do k=1,n
|
||||
S(k) = 0.d0
|
||||
enddo
|
||||
do l=1,n
|
||||
do k=1,n
|
||||
S(k) = S(k) + A(k,l) * b(l)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,aux_basis_num
|
||||
i = aux_basis_idx(1,k)
|
||||
j = aux_basis_idx(2,k)
|
||||
pseudo_matrix(i,j) = S(k)
|
||||
pseudo_matrix(j,i) = S(k)
|
||||
enddo
|
||||
deallocate(a,b,s,iwork,u,vt)
|
||||
|
||||
print *, 'Done'
|
||||
if (info /= 0) then
|
||||
print *, info
|
||||
stop 'pseudo fit failed'
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
!BEGIN_PROVIDER [ double precision, pseudo_matrix, (ao_num,ao_num) ]
|
||||
! implicit none
|
||||
! BEGIN_DOC
|
||||
! ! Pseudo-potential expressed in the basis of ao products
|
||||
! END_DOC
|
||||
!
|
||||
! integer :: i,j,k
|
||||
! integer :: info, n, lwork, lda, ldb, nrhs
|
||||
! character :: uplo
|
||||
! integer, allocatable :: ipiv(:)
|
||||
! double precision, allocatable :: a(:,:),work(:), b(:)
|
||||
!
|
||||
! uplo = 'L'
|
||||
! n = aux_basis_num
|
||||
! nrhs = 1
|
||||
! lda = size(aux_basis_overlap_matrix,1)
|
||||
! ldb = n
|
||||
! lwork = -1
|
||||
!
|
||||
! print *, 'Fitting pseudo-potentials'
|
||||
! allocate(work(1),a(lda,n),ipiv(n),b(n))
|
||||
! work(1) = 1
|
||||
! do i=1,n
|
||||
! do j=1,n
|
||||
! a(i,j) = aux_basis_overlap_matrix(i,j)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! do k=1,n
|
||||
! i = aux_basis_idx(1,k)
|
||||
! j = aux_basis_idx(2,k)
|
||||
! b(k) = ao_pseudo_integral(i,j)
|
||||
! enddo
|
||||
! call dsysv( uplo, n, nrhs, a, lda, ipiv, b, ldb, work, lwork, info )
|
||||
! lwork = int(work(1))
|
||||
! deallocate(work)
|
||||
!
|
||||
! allocate(work(lwork))
|
||||
! call dsysv( uplo, n, nrhs, a, lda, ipiv, b, ldb, work, lwork, info )
|
||||
! deallocate(work,ipiv)
|
||||
! do k=1,aux_basis_num
|
||||
! i = aux_basis_idx(1,k)
|
||||
! j = aux_basis_idx(2,k)
|
||||
! pseudo_matrix(i,j) = b(k)
|
||||
! pseudo_matrix(j,i) = b(k)
|
||||
! enddo
|
||||
! deallocate(a,b)
|
||||
!
|
||||
!print *, 'Done'
|
||||
! if (info /= 0) then
|
||||
! print *, info
|
||||
! stop 'pseudo fit failed'
|
||||
! endif
|
||||
!END_PROVIDER
|
||||
|
||||
|
|
@ -0,0 +1,8 @@
|
|||
program save_for_qmc
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
call write_spindeterminants
|
||||
if (do_pseudo) then
|
||||
call write_pseudopotential
|
||||
endif
|
||||
end
|
||||
|
|
@ -6,7 +6,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
|
|||
! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta ! exponents
|
||||
|
|
@ -53,7 +53,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
|
|||
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta ! exponents
|
||||
|
|
@ -131,7 +131,7 @@ subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder
|
|||
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta, gama ! exponents
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@
|
|||
|
||||
double precision function rinteg(n,u)
|
||||
implicit double precision(a-h,o-z)
|
||||
include 'constants.F'
|
||||
include '../include/constants.F'
|
||||
! pi=dacos(-1.d0)
|
||||
ichange=1
|
||||
factor=1.d0
|
||||
|
|
|
|||
|
|
@ -34,7 +34,7 @@ end
|
|||
|
||||
subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta, gama ! exponents
|
||||
|
|
@ -131,13 +131,13 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
|
|||
integer :: iorder_p(3)
|
||||
|
||||
call give_explicit_poly_and_gaussian(P_new,P_center,p,fact_p,iorder_p,alpha,beta,power_A,power_B,A_center,B_center,dim)
|
||||
if(fact_p.lt.1d-10)then
|
||||
overlap_x = 0.d0
|
||||
overlap_y = 0.d0
|
||||
overlap_z = 0.d0
|
||||
overlap = 0.d0
|
||||
return
|
||||
endif
|
||||
! if(fact_p.lt.1d-20)then
|
||||
! overlap_x = 0.d0
|
||||
! overlap_y = 0.d0
|
||||
! overlap_z = 0.d0
|
||||
! overlap = 0.d0
|
||||
! return
|
||||
! endif
|
||||
integer :: nmax
|
||||
double precision :: F_integral
|
||||
nmax = maxval(iorder_p)
|
||||
|
|
|
|||
|
|
@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
|
|||
# O p t #
|
||||
# ~#~#~ #
|
||||
|
||||
precision = 1.e-7
|
||||
precision = 5.e-7
|
||||
|
||||
# A test get a geo file and a basis file.
|
||||
# A global dict containt the result for this test
|
||||
|
|
@ -169,7 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
|
|||
|
||||
ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
|
||||
ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
|
||||
ref_energy["vdz"]["HBO"] = Energy(None, -19.11982540413317)
|
||||
ref_energy["vdz"]["HBO"] = Energy(None, -19.119821904)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# G l o b a l _ v a r i a b l e #
|
||||
|
|
|
|||
Loading…
Reference in New Issue