LCPQ/qp2
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Code Releases Activity

Merge branch 'master' of github.com:QuantumPackage/qp2

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This commit is contained in:
Anthony Scemama 2024-02-08 08:50:20 +01:00
commit c89946b847
650 changed files with 71153 additions and 9350 deletions
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2
.github/workflows/compilation.yml vendored
View File

@ -48,6 +48,8 @@ jobs:
./configure -i docopt || : ./configure -i docopt || :
./configure -i resultsFile || : ./configure -i resultsFile || :
./configure -i bats || : ./configure -i bats || :
./configure -i trexio-nohdf5 || :
./configure -i qmckl || :
./configure -c ./config/gfortran_debug.cfg ./configure -c ./config/gfortran_debug.cfg
- name: Compilation - name: Compilation
run: | run: |

11
.github/workflows/configuration.yml vendored
View File

@ -22,7 +22,7 @@ jobs:
- uses: actions/checkout@v3 - uses: actions/checkout@v3
- name: Install dependencies - name: Install dependencies
run: | run: |
sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config libhdf5-dev
- name: zlib - name: zlib
run: | run: |
./configure -i zlib || echo OK ./configure -i zlib || echo OK
@ -50,6 +50,15 @@ jobs:
- name: bats - name: bats
run: | run: |
./configure -i bats || echo OK ./configure -i bats || echo OK
- name: trexio-nohdf5
run: |
./configure -i trexio-nohdf5 || echo OK
- name: trexio
run: |
./configure -i trexio || echo OK
- name: qmckl
run: |
./configure -i qmckl || echo OK
- name: Final check - name: Final check
run: | run: |
./configure -c config/gfortran_debug.cfg ./configure -c config/gfortran_debug.cfg

5
RELEASE_NOTES.org
View File

@ -10,7 +10,8 @@
- Added many types of integrals - Added many types of integrals
- Accelerated four-index transformation - Accelerated four-index transformation
- Added transcorrelated SCF - Added transcorrelated SCF
- Added transcorrelated CIPSI - Added bi-orthonormal transcorrelated CIPSI
- Added Cholesky decomposition of AO integrals
- Added CCSD and CCSD(T) - Added CCSD and CCSD(T)
- Added MO localization - Added MO localization
- Changed coupling parameters for ROHF - Changed coupling parameters for ROHF
@ -20,7 +21,7 @@
- Removed cryptokit dependency in OCaml - Removed cryptokit dependency in OCaml
- Using now standard convention in RDM - Using now standard convention in RDM
- Added molecular properties - Added molecular properties
- [ ] Added GTOs with complex exponent - Added GTOs with complex exponent
*** TODO: take from dev *** TODO: take from dev
- Updated version of f77-zmq - Updated version of f77-zmq

4
bin/python Executable file
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@ -0,0 +1,4 @@
#!/bin/bash
exec python3 $@

1
bin/qp_plugins
View File

@ -127,6 +127,7 @@ def main(arguments):
l_repository = list(d_tmp.keys()) l_repository = list(d_tmp.keys())
if l_repository == []: if l_repository == []:
l_result = [] l_result = []
l_plugins = []
else: else:
m_instance = ModuleHandler(l_repository) m_instance = ModuleHandler(l_repository)
l_plugins = [module for module in m_instance.l_module] l_plugins = [module for module in m_instance.l_module]

2
bin/qp_reset
View File

@ -97,6 +97,8 @@ if [[ $dets -eq 1 ]] ; then
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
rm --force -- ${ezfio}/determinants/n_det_qp_edit rm --force -- ${ezfio}/determinants/n_det_qp_edit
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
rm --force -- ${ezfio}/tc_bi_ortho/psi_{l,r}_coef_bi_ortho.gz
fi fi
if [[ $mos -eq 1 ]] ; then if [[ $mos -eq 1 ]] ; then

3
bin/qp_test
View File

@ -46,7 +46,7 @@ def main(arguments):
append_bats(dirname, filenames) append_bats(dirname, filenames)
else: else:
for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False): for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False):
if "IRPF90_temp" not in dirname: if "IRPF90_temp" not in dirname and "external" not in dirname:
append_bats(dirname, filenames) append_bats(dirname, filenames)
l_bats = [y for _, y in sorted(l_bats)] l_bats = [y for _, y in sorted(l_bats)]
@ -67,6 +67,7 @@ def main(arguments):
os.system(test+" python3 bats_to_sh.py "+bats_file+ os.system(test+" python3 bats_to_sh.py "+bats_file+
"| bash") "| bash")
else: else:
# print(" ".join(["bats", "--verbose-run", "--trace", bats_file]))
subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ) subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)

3
bin/qpsh
View File

@ -1,6 +1,7 @@
#!/bin/bash #!/bin/bash
export QP_ROOT=$(dirname "$(readlink -f "$0")")/.. REALPATH=$( cd "$(dirname "$0")" ; pwd -P )
export QP_ROOT=${REALPATH}/..
bash --init-file <(cat << EOF bash --init-file <(cat << EOF
[[ -f /etc/bashrc ]] && source /etc/bashrc [[ -f /etc/bashrc ]] && source /etc/bashrc

23
bin/zcat Executable file
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@ -0,0 +1,23 @@
#!/bin/bash
# On Darwin: try gzcat if available, otherwise use Python
if [[ $(uname -s) = Darwin ]] ; then
which gzcat &> /dev/null
if [[ $? -eq 0 ]] ; then
exec gzcat $@
else
exec python3 << EOF
import sys
import gzip
with gzip.open("$1", "rt") as f:
print(f.read())
EOF
fi
else
SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
exec $command $@
fi

62
config/flang_avx.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : flang -ffree-line-length-none -I . -mavx -g -fPIC
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -mavx
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

2
config/gfortran.cfg
View File

@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
LAPACK_LIB : -lblas -llapack LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

62
config/gfortran10.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran-10 -g -ffree-line-length-none -I . -fPIC
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

4
config/gfortran_armpl.cfg
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@ -13,8 +13,8 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
LAPACK_LIB : -larmpl_lp64 LAPACK_LIB : -larmpl_lp64_mp
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

2
config/gfortran_avx.cfg
View File

@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
LAPACK_LIB : -llapack -lblas LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED

2
config/gfortran_debug.cfg
View File

@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
LAPACK_LIB : -lblas -llapack LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

62
config/gfortran_macos.cfg Normal file
View File

@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -g -fPIC -std=legacy
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -march=native
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

2
config/gfortran_mpi.cfg
View File

@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : mpif90 -ffree-line-length-none -I . -g -fPIC FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
LAPACK_LIB : -lblas -llapack LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED

62
config/gfortran_mpi_mkl.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -msse4.2
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast -msse4.2
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

2
config/gfortran_openblas.cfg
View File

@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
LAPACK_LIB : -lopenblas LAPACK_LIB : -lopenblas
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

63
config/ifort_2019_avx_notz.cfg Normal file
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@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

2
config/ifort_2019_debug.cfg
View File

@ -7,7 +7,7 @@
# #
[COMMON] [COMMON]
FC : ifort -fpic FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED

63
config/ifort_2021_avx_notz.cfg Normal file
View File

@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

66
config/ifort_2021_debug.cfg Normal file
View File

@ -0,0 +1,66 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

2
config/ifort_2021_xHost.cfg
View File

@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary # --align=32 : Align all provided arrays on a 32-byte boundary
# #
[COMMON] [COMMON]
FC : ifort -fpic FC : ifort -fpic -diag-disable 5462
LAPACK_LIB : -mkl=parallel LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64 -DINTEL IRPF90_FLAGS : --ninja --align=64 -DINTEL

74
configure vendored
View File

@ -9,6 +9,8 @@ echo "QP_ROOT="$QP_ROOT
unset CC unset CC
unset CCXX unset CCXX
TREXIO_VERSION=2.3.2
# Force GCC instead of ICC for dependencies # Force GCC instead of ICC for dependencies
export CC=gcc export CC=gcc
@ -17,7 +19,11 @@ git submodule init
git submodule update git submodule update
# Update ARM or x86 dependencies # Update ARM or x86 dependencies
ARCHITECTURE=$(uname -m) SYSTEM=$(uname -s)
if [[ $SYSTEM = "Linux" ]] ; then
SYSTEM=""
fi
ARCHITECTURE=$(uname -m)$SYSTEM
cd ${QP_ROOT}/external/qp2-dependencies cd ${QP_ROOT}/external/qp2-dependencies
git checkout master git checkout master
git pull git pull
@ -189,7 +195,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi fi
if [[ ${PACKAGES} = all ]] ; then if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats" PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
fi fi
@ -203,6 +209,57 @@ for PACKAGE in ${PACKAGES} ; do
mv ninja "\${QP_ROOT}"/bin/ mv ninja "\${QP_ROOT}"/bin/
EOF EOF
elif [[ ${PACKAGE} = trexio-nohdf5 ]] ; then
VERSION=$TREXIO_VERSION
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
rm -rf trexio-${VERSION}
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
make -j 8 && make -j 8 check && make -j 8 install
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
mv ninja "\${QP_ROOT}"/bin/
EOF
elif [[ ${PACKAGE} = trexio ]] ; then
VERSION=$TREXIO_VERSION
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
rm -rf trexio-${VERSION}
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
make -j 8 && make -j 8 check && make -j 8 install
EOF
elif [[ ${PACKAGE} = qmckl ]] ; then
VERSION=0.5.4
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
rm -rf qmckl-${VERSION}
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
cd qmckl-${VERSION}
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
make && make -j 4 check && make install
EOF
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
VERSION=0.5.4
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
rm -rf qmckl-${VERSION}
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
cd qmckl-${VERSION}
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
make && make -j 4 check && make install
EOF
elif [[ ${PACKAGE} = gmp ]] ; then elif [[ ${PACKAGE} = gmp ]] ; then
@ -222,6 +279,7 @@ EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
cd zeromq-* cd zeromq-*
[[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
make -j 8 make -j 8
make install make install
@ -338,6 +396,18 @@ if [[ ${ZEROMQ} = $(not_found) ]] ; then
fail fail
fi fi
TREXIO=$(find_lib -ltrexio)
if [[ ${TREXIO} = $(not_found) ]] ; then
error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
fail
fi
#QMCKL=$(find_lib -lqmckl)
#if [[ ${QMCKL} = $(not_found) ]] ; then
# error "QMCkl (qmckl | qmckl-intel) is not installed."
# fail
#fi
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread) F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
if [[ ${F77ZMQ} = $(not_found) ]] ; then if [[ ${F77ZMQ} = $(not_found) ]] ; then
error "Fortran binding of ZeroMQ (f77zmq) is not installed." error "Fortran binding of ZeroMQ (f77zmq) is not installed."

696
data/basis/cc-pv5z_ecp_bfd
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File diff suppressed because it is too large Load Diff

5
data/basis/none Normal file
View File

@ -0,0 +1,5 @@
$DATA
HYDROGEN
$END

920
data/pseudo/def2 Normal file
View File

@ -0,0 +1,920 @@
$ECP
RB-ECP GEN 28 3
1 ----- f-ul potential -----
-12.3169000 2 3.8431140
3 ----- s-f potential -----
89.5001980 2 5.0365510
0.4937610 2 1.9708490
12.3169000 2 3.8431140
3 ----- p-f potential -----
58.5689740 2 4.2583410
0.4317910 2 1.4707090
12.3169000 2 3.8431140
3 ----- d-f potential -----
26.2248980 2 3.0231270
0.9628390 2 0.6503830
12.3169000 2 3.8431140
SR-ECP GEN 28 3
1 ----- f-ul potential -----
-15.8059920 2 4.6339750
3 ----- s-f potential -----
135.4794300 2 7.4000740
17.5344630 2 3.6063790
15.8059920 2 4.6339750
3 ----- p-f potential -----
88.3597090 2 6.4848680
15.3943720 2 3.2880530
15.8059920 2 4.6339750
3 ----- d-f potential -----
29.8889870 2 4.6228410
6.6594140 2 2.2469040
15.8059920 2 4.6339750
Y-ECP GEN 28 3
2 ----- f-ul potential -----
-19.12219811 2 6.5842120
-2.43637543 2 3.2921060
4 ----- s-f potential -----
135.15384412 2 7.4880494
15.55244130 2 3.7440247
19.12219811 2 6.5842120
2.43637543 2 3.2921060
4 ----- p-f potential -----
87.78499167 2 6.4453772
11.56406599 2 3.2226886
19.12219811 2 6.5842120
2.43637543 2 3.2921060
4 ----- d-f potential -----
29.70100072 2 4.6584472
5.53996847 2 2.3292236
19.12219811 2 6.5842120
2.43637543 2 3.2921060
ZR-ECP GEN 28 3
2 ----- f-ul potential -----
-21.09377605 2 7.5400000
-3.08069427 2 3.7700000
4 ----- s-f potential -----
150.26759106 2 8.2000000
18.97621650 2 4.0897278
21.09377605 2 7.5400000
3.08069427 2 3.7700000
4 ----- p-f potential -----
99.62212372 2 7.1100000
14.16873329 2 3.5967980
21.09377605 2 7.5400000
3.08069427 2 3.7700000
4 ----- d-f potential -----
35.04512355 2 5.3500000
6.11125948 2 2.4918215
21.09377605 2 7.5400000
3.08069427 2 3.7700000
NB-ECP GEN 28 3
2 ----- f-ul potential -----
-22.92954996 2 8.4900000
-3.66630986 2 4.2500000
4 ----- s-f potential -----
165.17914349 2 8.9000000
21.99297437 2 4.4300000
22.92954996 2 8.4900000
3.66630986 2 4.2500000
4 ----- p-f potential -----
111.79441445 2 7.7700000
16.63348326 2 3.9600000
22.92954996 2 8.4900000
3.66630986 2 4.2500000
4 ----- d-f potential -----
38.11224880 2 6.0500000
8.03916727 2 2.8400000
22.92954996 2 8.4900000
3.66630986 2 4.2500000
MO-ECP GEN 28 3
2 ----- f-ul potential -----
-24.80517707 2 9.4500000
-4.15378155 2 4.7200000
4 ----- s-f potential -----
180.10310850 2 9.7145938
24.99722791 2 4.6805004
24.80517707 2 9.4500000
4.15378155 2 4.7200000
4 ----- p-f potential -----
123.77275231 2 8.1421366
19.53022800 2 4.6259863
24.80517707 2 9.4500000
4.15378155 2 4.7200000
4 ----- d-f potential -----
48.37502229 2 6.6184148
8.89205274 2 3.2487516
24.80517707 2 9.4500000
4.15378155 2 4.7200000
TC-ECP GEN 28 3
2 ----- f-ul potential -----
-26.56244747 2 10.4000000
-4.58568054 2 5.2000000
4 ----- s-f potential -----
195.15916591 2 10.4223462
28.09260333 2 5.0365160
26.56244747 2 10.4000000
4.58568054 2 5.2000000
4 ----- p-f potential -----
135.28456622 2 8.9504494
21.80650430 2 4.8544394
26.56244747 2 10.4000000
4.58568054 2 5.2000000
4 ----- d-f potential -----
54.32972942 2 6.9456968
11.15506795 2 3.9705849
26.56244747 2 10.4000000
4.58568054 2 5.2000000
RU-ECP GEN 28 3
2 ----- f-ul potential -----
-28.34061627 2 11.3600000
-4.94462923 2 5.6800000
4 ----- s-f potential -----
209.82297122 2 11.1052693
30.65472642 2 5.4147454
28.34061627 2 11.3600000
4.94462923 2 5.6800000
4 ----- p-f potential -----
146.33618228 2 9.7712707
24.12787723 2 5.0739908
28.34061627 2 11.3600000
4.94462923 2 5.6800000
4 ----- d-f potential -----
67.51589667 2 7.6714231
9.87010415 2 4.1365647
28.34061627 2 11.3600000
4.94462923 2 5.6800000
RH-ECP GEN 28 3
2 ----- f-ul potential -----
-30.09345572 2 12.3100000
-5.21848192 2 6.1600000
4 ----- s-f potential -----
225.34775353 2 11.7200000
32.82318898 2 5.8200000
30.09345572 2 12.3100000
5.21848192 2 6.1600000
4 ----- p-f potential -----
158.70941159 2 10.4200000
26.44410049 2 5.4500000
30.09345572 2 12.3100000
5.21848192 2 6.1600000
4 ----- d-f potential -----
62.75862572 2 8.8200000
10.97871947 2 3.8700000
30.09345572 2 12.3100000
5.21848192 2 6.1600000
PD-ECP GEN 28 3
2 ----- f-ul potential -----
-31.92955431 2 13.2700000
-5.39821694 2 6.6300000
4 ----- s-f potential -----
240.22904033 2 12.4300000
35.17194347 2 6.1707594
31.92955431 2 13.2700000
5.39821694 2 6.6300000
4 ----- p-f potential -----
170.41727605 2 11.0800000
28.47213287 2 5.8295541
31.92955431 2 13.2700000
5.39821694 2 6.6300000
4 ----- d-f potential -----
69.01384488 2 9.5100000
11.75086158 2 4.1397811
31.92955431 2 13.2700000
5.39821694 2 6.6300000
AG-ECP GEN 28 3
2 ----- f-ul potential -----
-33.68992012 2 14.2200000
-5.53112021 2 7.1100000
4 ----- s-f potential -----
255.13936452 2 13.1300000
36.86612154 2 6.5100000
33.68992012 2 14.2200000
5.53112021 2 7.1100000
4 ----- p-f potential -----
182.18186871 2 11.7400000
30.35775148 2 6.2000000
33.68992012 2 14.2200000
5.53112021 2 7.1100000
4 ----- d-f potential -----
73.71926087 2 10.2100000
12.50211712 2 4.3800000
33.68992012 2 14.2200000
5.53112021 2 7.1100000
CD-ECP GEN 28 3
2 ----- f-ul potential -----
-35.47662555 2 15.1847957
-5.61767685 2 7.5923978
4 ----- s-f potential -----
270.00948324 2 13.8358689
38.76730798 2 6.8572704
35.47662555 2 15.1847957
5.61767685 2 7.5923978
4 ----- p-f potential -----
193.82962939 2 12.4049710
31.89652523 2 6.5677995
35.47662555 2 15.1847957
5.61767685 2 7.5923978
4 ----- d-f potential -----
79.19364700 2 10.8969253
13.23082674 2 4.6411649
35.47662555 2 15.1847957
5.61767685 2 7.5923978
IN-ECP GEN 28 3
2 ----- f-ul potential -----
-13.72807800 2 12.53905600
-18.20686600 2 12.55256100
4 ----- s-f potential -----
281.12235000 2 15.39282200
61.90147000 2 8.05586400
13.72807800 2 12.53905600
18.20686600 2 12.55256100
6 ----- p-f potential -----
67.46215400 2 13.92867200
134.94925000 2 13.34723400
14.74614000 2 7.61413200
29.63926200 2 7.31836500
13.72807800 2 12.53905600
18.20686600 2 12.55256100
6 ----- d-f potential -----
35.49325400 2 14.03471500
53.17877300 2 14.51161600
9.17728100 2 5.55055000
12.39241000 2 5.05941500
13.72807800 2 12.53905600
18.20686600 2 12.55256100
SN-ECP GEN 28 3
2 ----- f-ul potential -----
-12.57633300 2 12.28234800
-16.59594400 2 12.27215000
4 ----- s-f potential -----
279.98868200 2 17.42041400
62.37781000 2 7.63115500
12.57633300 2 12.28234800
16.59594400 2 12.27215000
6 ----- p-f potential -----
66.16252300 2 16.13102400
132.17439600 2 15.62807700
16.33941700 2 7.32560800
32.48895900 2 6.94251900
12.57633300 2 12.28234800
16.59594400 2 12.27215000
6 ----- d-f potential -----
36.38744100 2 15.51497600
54.50784100 2 15.18816000
8.69682300 2 5.45602400
12.84020800 2 5.36310500
12.57633300 2 12.28234800
16.59594400 2 12.27215000
SB-ECP GEN 28 3
2 ----- f-ul potential -----
-15.36680100 2 14.44497800
-20.29613800 2 14.44929500
4 ----- s-f potential -----
281.07158100 2 16.33086500
61.71660400 2 8.55654200
15.36680100 2 14.44497800
20.29613800 2 14.44929500
6 ----- p-f potential -----
67.45738000 2 14.47033700
134.93350300 2 13.81619400
14.71634400 2 8.42492400
29.51851200 2 8.09272800
15.36680100 2 14.44497800
20.29613800 2 14.44929500
6 ----- d-f potential -----
35.44781500 2 14.88633100
53.14346600 2 15.14631900
9.17922300 2 5.90826700
13.24025300 2 5.59432200
15.36680100 2 14.44497800
20.29613800 2 14.44929500
TE-ECP GEN 28 3
2 ----- f-ul potential -----
-15.74545000 2 15.20616800
-20.74244800 2 15.20170200
4 ----- s-f potential -----
281.04584300 2 16.81447300
61.62065600 2 8.79352600
15.74545000 2 15.20616800
20.74244800 2 15.20170200
6 ----- p-f potential -----
67.44946400 2 14.87780100
134.90430400 2 14.26973100
14.68954700 2 8.72443500
29.41506300 2 8.29151500
15.74545000 2 15.20616800
20.74244800 2 15.20170200
6 ----- d-f potential -----
35.43205700 2 15.20500800
53.13568700 2 15.22584800
9.06980200 2 6.07176900
13.12230400 2 5.80476000
15.74545000 2 15.20616800
20.74244800 2 15.20170200
I-ECP GEN 28 3
4 ----- f-ul potential -----
-21.84204000 2 19.45860900
-28.46819100 2 19.34926000
-0.24371300 2 4.82376700
-0.32080400 2 4.88431500
7 ----- s-f potential -----
49.99429300 2 40.01583500
281.02531700 2 17.42974700
61.57332600 2 9.00548400
21.84204000 2 19.45860900
28.46819100 2 19.34926000
0.24371300 2 4.82376700
0.32080400 2 4.88431500
8 ----- p-f potential -----
67.44284100 2 15.35546600
134.88113700 2 14.97183300
14.67505100 2 8.96016400
29.37566600 2 8.25909600
21.84204000 2 19.45860900
28.46819100 2 19.34926000
0.24371300 2 4.82376700
0.32080400 2 4.88431500
10 ----- d-f potential -----
35.43952900 2 15.06890800
53.17605700 2 14.55532200
9.06719500 2 6.71864700
13.20693700 2 6.45639300
0.08933500 2 1.19177900
0.05238000 2 1.29115700
21.84204000 2 19.45860900
28.46819100 2 19.34926000
0.24371300 2 4.82376700
0.32080400 2 4.88431500
XE-ECP GEN 28 3
4 ----- f-ul potential -----
-23.08929500 2 20.88155700
-30.07447500 2 20.78344300
-0.28822700 2 5.25338900
-0.38692400 2 5.36118800
7 ----- s-f potential -----
49.99796200 2 40.00518400
281.01330300 2 17.81221400
61.53825500 2 9.30415000
23.08929500 2 20.88155700
30.07447500 2 20.78344300
0.28822700 2 5.25338900
0.38692400 2 5.36118800
8 ----- p-f potential -----
67.43914200 2 15.70177200
134.87471100 2 15.25860800
14.66330000 2 9.29218400
29.35473000 2 8.55900300
23.08929500 2 20.88155700
30.07447500 2 20.78344300
0.28822700 2 5.25338900
0.38692400 2 5.36118800
10 ----- d-f potential -----
35.43690800 2 15.18560000
53.19577200 2 14.28450000
9.04623200 2 7.12188900
13.22368100 2 6.99196300
0.08485300 2 0.62394600
0.04415500 2 0.64728400
23.08929500 2 20.88155700
30.07447500 2 20.78344300
0.28822700 2 5.25338900
0.38692400 2 5.36118800
CS-ECP GEN 46 3
1 ----- f-ul potential -----
-28.8843090 2 3.1232690
3 ----- s-f potential -----
84.5477300 2 4.0797500
16.6541730 2 2.4174060
28.8843090 2 3.1232690
3 ----- p-f potential -----
157.0490590 2 5.5140800
26.4233070 2 2.1603160
28.8843090 2 3.1232690
3 ----- d-f potential -----
13.1727530 2 1.8074100
3.3428330 2 0.8581820
28.8843090 2 3.1232690
BA-ECP GEN 46 3
1 ----- f-ul potential -----
-33.4731740 2 3.5894650
3 ----- s-f potential -----
427.8458160 2 9.5269860
204.4175300 2 4.4875100
33.4731740 2 3.5894650
3 ----- p-f potential -----
293.6058640 2 8.3159300
294.1933160 2 4.2922170
33.4731740 2 3.5894650
3 ----- d-f potential -----
112.5504020 2 5.9161080
181.7826210 2 2.8748420
33.4731740 2 3.5894650
LA-ECP GEN 46 3
1 ----- f-ul potential -----
-36.0100160 2 4.0286000
3 ----- s-f potential -----
91.9321770 2 3.3099000
-3.7887640 2 1.6550000
36.0100160 2 4.0286000
3 ----- p-f potential -----
63.7594860 2 2.8368000
-0.6479580 2 1.4184000
36.0100160 2 4.0286000
3 ----- d-f potential -----
36.1161730 2 2.0213000
0.2191140 2 1.0107000
36.0100160 2 4.0286000
CE-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
580.08345700 2 20.13782900
1 ----- p-h potential -----
310.30283300 2 15.99848200
1 ----- d-h potential -----
167.81394400 2 14.97418700
1 ----- f-h potential -----
-49.39022900 2 23.40245500
1 ----- g-h potential -----
-21.33187900 2 16.57055300
PR-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
577.57312200 2 20.76627800
1 ----- p-h potential -----
295.78584600 2 16.07844800
1 ----- d-h potential -----
150.86705500 2 14.70508900
1 ----- f-h potential -----
-48.73676600 2 23.37896900
1 ----- g-h potential -----
-22.32948800 2 17.44713800
ND-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
574.37098000 2 21.35226700
1 ----- p-h potential -----
280.94644000 2 16.11926500
1 ----- d-h potential -----
138.67062700 2 14.49410300
1 ----- f-h potential -----
-47.52266800 2 23.18386000
1 ----- g-h potential -----
-23.34458700 2 18.34417400
PM-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
575.39574900 2 21.94286500
1 ----- p-h potential -----
281.70451400 2 16.55516100
1 ----- d-h potential -----
123.52473700 2 13.96030800
1 ----- f-h potential -----
-50.74151100 2 24.03354600
1 ----- g-h potential -----
-24.37251000 2 19.26024500
SM-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
572.98533200 2 22.34447100
1 ----- p-h potential -----
272.35914500 2 16.69459000
1 ----- d-h potential -----
115.29390000 2 13.72770500
1 ----- f-h potential -----
-51.10839200 2 24.05909200
1 ----- g-h potential -----
-25.42188500 2 20.19724900
EU-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
607.65933100 2 23.47138400
1 ----- p-h potential -----
264.38547600 2 16.77247900
1 ----- d-h potential -----
115.38137500 2 13.98134300
1 ----- f-h potential -----
-49.40079400 2 23.96288800
1 ----- g-h potential -----
-26.74827300 2 21.23245800
GD-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
637.20086900 2 24.60215100
1 ----- p-h potential -----
261.68960100 2 16.88925000
1 ----- d-h potential -----
106.85653300 2 13.64335800
1 ----- f-h potential -----
-50.68359000 2 24.12691700
1 ----- g-h potential -----
-27.57963000 2 22.13188700
TB-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
668.59715500 2 24.95295600
1 ----- p-h potential -----
266.98047500 2 17.61089900
1 ----- d-h potential -----
97.50659600 2 12.97600900
1 ----- f-h potential -----
-52.17575700 2 24.24886900
1 ----- g-h potential -----
-28.69426800 2 23.13067200
DY-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
705.67122100 2 26.42958600
1 ----- p-h potential -----
254.86698900 2 17.31703400
1 ----- d-h potential -----
95.04518700 2 12.91359900
1 ----- f-h potential -----
-54.57409300 2 24.90787800
1 ----- g-h potential -----
-29.82827700 2 24.14875300
HO-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
755.70313600 2 28.39725700
1 ----- p-h potential -----
253.55199800 2 17.43863300
1 ----- d-h potential -----
89.63567700 2 12.43421200
1 ----- f-h potential -----
-55.48203600 2 25.38701000
1 ----- g-h potential -----
-30.99112500 2 25.18850100
ER-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
800.95287600 2 29.79859200
1 ----- p-h potential -----
262.01986900 2 18.11423700
1 ----- d-h potential -----
80.17055200 2 11.36958700
1 ----- f-h potential -----
-42.33628500 2 21.82123300
1 ----- g-h potential -----
-32.18527800 2 26.25073500
TM-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
845.51074300 2 31.14412200
1 ----- p-h potential -----
258.58523900 2 18.09235300
1 ----- d-h potential -----
80.72905900 2 11.46915900
1 ----- f-h potential -----
-48.70126600 2 23.60554400
1 ----- g-h potential -----
-33.39549600 2 27.32978100
YB-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
891.01377700 2 32.42448400
1 ----- p-h potential -----
264.03695300 2 18.65623200
1 ----- d-h potential -----
73.92391900 2 10.49022200
1 ----- f-h potential -----
-39.59217300 2 20.77418300
1 ----- g-h potential -----
-34.63863800 2 28.43102800
LU-ECP GEN 28 5
1 ----- h-ul potential -----
0.00000000 2 1.00000000
1 ----- s-h potential -----
989.99558400 2 35.16209700
1 ----- p-h potential -----
278.86565200 2 19.46440200
1 ----- d-h potential -----
71.00917800 2 10.00686500
1 ----- f-h potential -----
-47.40589000 2 23.51793200
1 ----- g-h potential -----
-35.55714600 2 29.41223800
HF-ECP GEN 60 3
1 ----- f-ul potential -----
10.04672251 2 1.78576984
3 ----- s-f potential -----
1499.28471073 2 14.76995900
40.28210136 2 7.38497940
-10.04672251 2 1.78576984
3 ----- p-f potential -----
397.73300533 2 9.84948950
19.31640586 2 4.92474450
-10.04672251 2 1.78576984
3 ----- d-f potential -----
101.32980526 2 6.09675640
5.87343821 2 3.04837820
-10.04672251 2 1.78576984
TA-ECP GEN 60 3
1 ----- f-ul potential -----
12.01796094 2 2.01788111
3 ----- s-f potential -----
1345.88064703 2 14.54640770
36.76680620 2 7.27320380
-12.01796094 2 2.01788111
3 ----- p-f potential -----
378.42530145 2 9.93556529
22.29309086 2 4.96778243
-12.01796094 2 2.01788111
3 ----- d-f potential -----
104.88395571 2 6.34737691
8.75584805 2 3.17368846
-12.01796094 2 2.01788111
W-ECP GEN 60 3
1 ----- f-ul potential -----
14.15257947 2 2.25888846
3 ----- s-f potential -----
1192.39588226 2 14.32285640
32.52293315 2 7.16142810
-14.15257947 2 2.25888846
3 ----- p-f potential -----
359.03196711 2 10.02164110
24.03038019 2 5.01082040
-14.15257947 2 2.25888846
3 ----- d-f potential -----
108.30134897 2 6.59799743
10.98252827 2 3.29899871
-14.15257947 2 2.25888846
RE-ECP GEN 60 3
1 ----- f-ul potential -----
16.44985227 2 2.50865059
3 ----- s-f potential -----
1038.95157226 2 14.09930510
29.56173830 2 7.04965250
-16.44985227 2 2.50865059
3 ----- p-f potential -----
339.54350965 2 10.10771690
24.91369646 2 5.05385830
-16.44985227 2 2.50865059
3 ----- d-f potential -----
111.69965275 2 6.84861794
12.62432927 2 3.42430897
-16.44985227 2 2.50865059
OS-ECP GEN 60 3
1 ----- f-ul potential -----
18.90945701 2 2.76707510
3 ----- s-f potential -----
885.40571914 2 13.87575390
25.96704014 2 6.93787690
-18.90945701 2 2.76707510
3 ----- p-f potential -----
320.08390185 2 10.19379260
26.14876493 2 5.09689620
-18.90945701 2 2.76707510
3 ----- d-f potential -----
115.04484313 2 7.09923846
13.62257457 2 3.54961923
-18.90945701 2 2.76707510
IR-ECP GEN 60 3
1 ----- f-ul potential -----
21.53103107 2 3.03407192
3 ----- s-f potential -----
732.26919978 2 13.65220260
26.48472087 2 6.82610130
-21.53103107 2 3.03407192
3 ----- p-f potential -----
299.48947357 2 10.27986840
26.46623354 2 5.13993410
-21.53103107 2 3.03407192
3 ----- d-f potential -----
124.45759451 2 7.34985897
14.03599518 2 3.67492949
-21.53103107 2 3.03407192
PT-ECP GEN 60 3
1 ----- f-ul potential -----
24.31437573 2 3.30956857
3 ----- s-f potential -----
579.22386092 2 13.42865130
29.66949062 2 6.71432560
-24.31437573 2 3.30956857
3 ----- p-f potential -----
280.86077422 2 10.36594420
26.74538204 2 5.18297210
-24.31437573 2 3.30956857
3 ----- d-f potential -----
120.39644429 2 7.60047949
15.81092058 2 3.80023974
-24.31437573 2 3.30956857
AU-ECP GEN 60 3
2 ----- f-ul potential -----
30.49008890 2 4.78982000
5.17107381 2 2.39491000
4 ----- s-f potential -----
426.84667920 2 13.20510000
37.00708285 2 6.60255000
-30.49008890 2 4.78982000
-5.17107381 2 2.39491000
4 ----- p-f potential -----
261.19958038 2 10.45202000
26.96249604 2 5.22601000
-30.49008890 2 4.78982000
-5.17107381 2 2.39491000
4 ----- d-f potential -----
124.79066561 2 7.85110000
16.30072573 2 3.92555000
-30.49008890 2 4.78982000
-5.17107381 2 2.39491000
HG-ECP GEN 60 3
1 ----- f-ul potential -----
30.36499643 2 3.88579112
3 ----- s-f potential -----
275.73721174 2 12.98154870
49.08921249 2 6.49077440
-30.36499643 2 3.88579112
3 ----- p-f potential -----
241.54007398 2 10.53809580
27.39659081 2 5.26904790
-30.36499643 2 3.88579112
3 ----- d-f potential -----
127.86700761 2 8.10172051
16.60831151 2 4.05086026
-30.36499643 2 3.88579112
TL-ECP GEN 60 3
4 ----- f-ul potential -----
15.82548800 2 5.62639900
21.10402100 2 5.54895200
2.91512700 2 2.87494600
3.89690300 2 2.82145100
6 ----- s-f potential -----
281.28466300 2 12.16780500
62.43425100 2 8.29490900
-15.82548800 2 5.62639900
-21.10402100 2 5.54895200
-2.91512700 2 2.87494600
-3.89690300 2 2.82145100
8 ----- p-f potential -----
4.63340800 2 7.15149200
9.34175600 2 5.17286500
72.29925300 2 9.89107200
144.55803700 2 9.00339100
-15.82548800 2 5.62639900
-21.10402100 2 5.54895200
-2.91512700 2 2.87494600
-3.89690300 2 2.82145100
8 ----- d-f potential -----
35.94303900 2 7.13021800
53.90959300 2 6.92690600
10.38193900 2 5.41757000
15.58382200 2 5.13868100
-15.82548800 2 5.62639900
-21.10402100 2 5.54895200
-2.91512700 2 2.87494600
-3.89690300 2 2.82145100
PB-ECP GEN 60 3
2 ----- f-ul potential -----
12.20989200 2 3.88751200
16.19029100 2 3.81196300
4 ----- s-f potential -----
281.28549900 2 12.29630300
62.52021700 2 8.63263400
-12.20989200 2 3.88751200
-16.19029100 2 3.81196300
6 ----- p-f potential -----
72.27689700 2 10.24179000
144.59108300 2 8.92417600
4.75869300 2 6.58134200
9.94062100 2 6.25540300
-12.20989200 2 3.88751200
-16.19029100 2 3.81196300
6 ----- d-f potential -----
35.84850700 2 7.75433600
53.72434200 2 7.72028100
10.11525600 2 4.97026400
14.83373100 2 4.56378900
-12.20989200 2 3.88751200
-16.19029100 2 3.81196300
BI-ECP GEN 60 3
2 ----- f-ul potential -----
13.71338300 2 4.21454600
18.19430800 2 4.13340000
4 ----- s-f potential -----
283.26422700 2 13.04309000
62.47195900 2 8.22168200
-13.71338300 2 4.21454600
-18.19430800 2 4.13340000
6 ----- p-f potential -----
72.00149900 2 10.46777700
144.00227700 2 9.11890100
5.00794500 2 6.75479100
9.99155000 2 6.25259200
-13.71338300 2 4.21454600
-18.19430800 2 4.13340000
6 ----- d-f potential -----
36.39625900 2 8.08147400
54.59766400 2 7.89059500
9.98429400 2 4.95555600
14.98148500 2 4.70455900
-13.71338300 2 4.21454600
-18.19430800 2 4.13340000
PO-ECP GEN 60 3
4 ----- f-ul potential -----
17.42829500 2 5.01327000
23.38035300 2 4.98464000
0.16339200 2 1.32676000
0.32456600 2 1.52875800
6 ----- s-f potential -----
283.24470600 2 13.27722700
62.39646100 2 8.39951800
-17.42829500 2 5.01327000
-23.38035300 2 4.98464000
-0.16339200 2 1.32676000
-0.32456600 2 1.52875800
8 ----- p-f potential -----
71.99171600 2 10.66568200
143.97187100 2 9.28375300
4.94961500 2 6.87274900
9.74049900 2 6.32615000
-17.42829500 2 5.01327000
-23.38035300 2 4.98464000
-0.16339200 2 1.32676000
-0.32456600 2 1.52875800
8 ----- d-f potential -----
36.37838300 2 8.21486600
54.56271500 2 8.00869600
9.88949900 2 5.05522700
14.69387700 2 4.78255300
-17.42829500 2 5.01327000
-23.38035300 2 4.98464000
-0.16339200 2 1.32676000
-0.32456600 2 1.52875800
AT-ECP GEN 60 3
4 ----- f-ul potential -----
19.87019800 2 5.81216300
26.41645200 2 5.75371500
0.99497000 2 2.51347200
1.49070100 2 2.53626100
7 ----- s-f potential -----
49.95715800 2 30.20083200
283.21037100 2 13.61230600
62.28105200 2 8.52934000
-19.87019800 2 5.81216300
-26.41645200 2 5.75371500
-0.99497000 2 2.51347200
-1.49070100 2 2.53626100
8 ----- p-f potential -----
71.98237100 2 10.85406500
143.90353200 2 9.46822900
4.87175900 2 7.03111400
8.98305900 2 6.14385800
-19.87019800 2 5.81216300
-26.41645200 2 5.75371500
-0.99497000 2 2.51347200
-1.49070100 2 2.53626100
8 ----- d-f potential -----
36.36323700 2 8.31351500
54.54897000 2 7.99896500
9.77628500 2 5.17996600
14.26475500 2 4.94222600
-19.87019800 2 5.81216300
-26.41645200 2 5.75371500
-0.99497000 2 2.51347200
-1.49070100 2 2.53626100
RN-ECP GEN 60 3
4 ----- f-ul potential -----
21.79729000 2 6.34857100
28.94680500 2 6.29594900
1.44736500 2 2.88211800
2.17796400 2 2.90804800
7 ----- s-f potential -----
49.96555100 2 30.15124200
283.07000000 2 14.52124100
62.00287000 2 8.05203800
-21.79729000 2 6.34857100
-28.94680500 2 6.29594900
-1.44736500 2 2.88211800
-2.17796400 2 2.90804800
8 ----- p-f potential -----
71.96911900 2 11.00994200
143.86055900 2 9.61762500
4.71476100 2 7.33600800
9.01306500 2 6.40625300
-21.79729000 2 6.34857100
-28.94680500 2 6.29594900
-1.44736500 2 2.88211800
-2.17796400 2 2.90804800
8 ----- d-f potential -----
36.36836500 2 8.36922000
54.55176100 2 8.11697500
9.63448700 2 5.35365600
14.38790200 2 5.09721200
-21.79729000 2 6.34857100
-28.94680500 2 6.29594900
-1.44736500 2 2.88211800
-2.17796400 2 2.90804800
$END

2
etc/paths.rc
View File

@ -32,7 +32,7 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY
export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml) export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib) export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)

23
etc/qp.rc
View File

@ -110,6 +110,11 @@ function qp()
unset COMMAND unset COMMAND
;; ;;
"test")
shift
qp_test $@
;;
*) *)
which "qp_$1" &> /dev/null which "qp_$1" &> /dev/null
if [[ $? -eq 0 ]] ; then if [[ $? -eq 0 ]] ; then
@ -183,7 +188,18 @@ _qp_Complete()
;; ;;
esac;; esac;;
set_file) set_file)
COMPREPLY=( $(compgen -W "$(for i in * ; do [[ -f ${i}/ezfio/.version ]] && echo $i ; done)" -- ${cur} ) ) # Array to store directory names
dirs=""
# Find directories containing "ezfio/.version" file recursively
for i in $(find . -name ezfio | sed 's/ezfio$/.version/')
do
dir_name=${i%/.version} # Remove the ".version" suffix
dir_name=${dir_name#./} # Remove the leading "./"
dirs+="./$dir_name "
done
COMPREPLY=( $(compgen -W "$dirs" -- ${cur} ) )
return 0 return 0
;; ;;
plugins) plugins)
@ -215,10 +231,15 @@ _qp_Complete()
return 0 return 0
;; ;;
esac;; esac;;
test)
COMPREPLY=( $(compgen -W "-v -a " -- $cur ) )
return 0
;;
*) *)
COMPREPLY=( $(compgen -W 'plugins set_file \ COMPREPLY=( $(compgen -W 'plugins set_file \
unset_file man \ unset_file man \
create_ezfio \ create_ezfio \
test \
convert_output_to_ezfio \ convert_output_to_ezfio \
-h update' -- $cur ) ) -h update' -- $cur ) )

53
ocaml/Input_ao_basis.ml
View File

@ -44,8 +44,12 @@ end = struct
let get_default = Qpackage.get_ezfio_default "ao_basis";; let get_default = Qpackage.get_ezfio_default "ao_basis";;
let read_ao_basis () = let read_ao_basis () =
Ezfio.get_ao_basis_ao_basis () let result =
|> AO_basis_name.of_string Ezfio.get_ao_basis_ao_basis ()
in
if result <> "None" then
AO_basis_name.of_string result
else failwith "No basis"
;; ;;
let read_ao_num () = let read_ao_num () =
@ -192,7 +196,7 @@ end = struct
ao_expo ; ao_expo ;
ao_cartesian ; ao_cartesian ;
ao_normalized ; ao_normalized ;
primitives_normalized ; primitives_normalized ;
} = b } = b
in in
write_md5 b ; write_md5 b ;
@ -207,7 +211,7 @@ end = struct
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ; ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
let ao_nucl = let ao_nucl =
Array.to_list ao_nucl Array.to_list ao_nucl
|> list_map Nucl_number.to_int |> list_map Nucl_number.to_int
in in
@ -215,7 +219,7 @@ end = struct
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ; ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
let ao_power = let ao_power =
let l = Array.to_list ao_power in let l = Array.to_list ao_power in
List.concat [ List.concat [
(list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.x) l) ; (list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.x) l) ;
(list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.y) l) ; (list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.y) l) ;
@ -227,7 +231,7 @@ end = struct
Ezfio.set_ao_basis_ao_cartesian(ao_cartesian); Ezfio.set_ao_basis_ao_cartesian(ao_cartesian);
Ezfio.set_ao_basis_ao_normalized(ao_normalized); Ezfio.set_ao_basis_ao_normalized(ao_normalized);
Ezfio.set_ao_basis_primitives_normalized(primitives_normalized); Ezfio.set_ao_basis_primitives_normalized(primitives_normalized);
let ao_coef = let ao_coef =
Array.to_list ao_coef Array.to_list ao_coef
|> list_map AO_coef.to_float |> list_map AO_coef.to_float
@ -247,8 +251,7 @@ end = struct
let read () = let read () =
if (Ezfio.has_ao_basis_ao_basis ()) then try
begin
let result = let result =
{ ao_basis = read_ao_basis (); { ao_basis = read_ao_basis ();
ao_num = read_ao_num () ; ao_num = read_ao_num () ;
@ -267,9 +270,11 @@ end = struct
|> MD5.to_string |> MD5.to_string
|> Ezfio.set_ao_basis_ao_md5 ; |> Ezfio.set_ao_basis_ao_md5 ;
Some result Some result
end with
else | _ -> ( "None"
None |> Digest.string
|> Digest.to_hex
|> Ezfio.set_ao_basis_ao_md5 ; None)
;; ;;
@ -278,7 +283,7 @@ end = struct
to_basis b to_basis b
|> Long_basis.of_basis |> Long_basis.of_basis
|> Array.of_list |> Array.of_list
and unordered_basis = and unordered_basis =
to_long_basis b to_long_basis b
|> Array.of_list |> Array.of_list
in in
@ -291,15 +296,15 @@ end = struct
(a.(i) <- None ; i) (a.(i) <- None ; i)
else else
find x a (i+1) find x a (i+1)
and find2 (s,g,n) a i = and find2 (s,g,n) a i =
if i = Array.length a then -1 if i = Array.length a then -1
else else
match a.(i) with match a.(i) with
| None -> find2 (s,g,n) a (i+1) | None -> find2 (s,g,n) a (i+1)
| Some (s', g', n') -> | Some (s', g', n') ->
if s <> s' || n <> n' then find2 (s,g,n) a (i+1) if s <> s' || n <> n' then find2 (s,g,n) a (i+1)
else else
let lc = list_map (fun (prim, _) -> prim) g.Gto.lc let lc = list_map (fun (prim, _) -> prim) g.Gto.lc
and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc
in in
if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i) if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i)
@ -315,13 +320,13 @@ end = struct
let ao_num = List.length long_basis |> AO_number.of_int in let ao_num = List.length long_basis |> AO_number.of_int in
let ao_prim_num = let ao_prim_num =
list_map (fun (_,g,_) -> List.length g.Gto.lc list_map (fun (_,g,_) -> List.length g.Gto.lc
|> AO_prim_number.of_int ) long_basis |> AO_prim_number.of_int ) long_basis
|> Array.of_list |> Array.of_list
and ao_nucl = and ao_nucl =
list_map (fun (_,_,n) -> n) long_basis list_map (fun (_,_,n) -> n) long_basis
|> Array.of_list |> Array.of_list
and ao_power = and ao_power =
list_map (fun (x,_,_) -> x) long_basis list_map (fun (x,_,_) -> x) long_basis
|> Array.of_list |> Array.of_list
in in
let ao_prim_num_max = Array.fold_left (fun s x -> let ao_prim_num_max = Array.fold_left (fun s x ->
@ -331,16 +336,16 @@ end = struct
in in
let gtos = let gtos =
list_map (fun (_,x,_) -> x) long_basis list_map (fun (_,x,_) -> x) long_basis
in in
let create_expo_coef ec = let create_expo_coef ec =
let coefs = let coefs =
begin match ec with begin match ec with
| `Coefs -> list_map (fun x-> | `Coefs -> list_map (fun x->
list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos
| `Expos -> list_map (fun x-> | `Expos -> list_map (fun x->
list_map (fun (prim,_) -> AO_expo.to_float list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc ) gtos prim.GaussianPrimitive.expo) x.Gto.lc ) gtos
end end
in in
let rec get_n n accu = function let rec get_n n accu = function
@ -362,7 +367,7 @@ end = struct
let ao_coef = create_expo_coef `Coefs let ao_coef = create_expo_coef `Coefs
|> Array.of_list |> Array.of_list
|> Array.map AO_coef.of_float |> Array.map AO_coef.of_float
and ao_expo = create_expo_coef `Expos and ao_expo = create_expo_coef `Expos
|> Array.of_list |> Array.of_list
|> Array.map AO_expo.of_float |> Array.map AO_expo.of_float
in in
@ -374,7 +379,7 @@ end = struct
} }
;; ;;
let reorder b = let reorder b =
let order = ordering b in let order = ordering b in
let f a = Array.init (Array.length a) (fun i -> a.(order.(i))) in let f a = Array.init (Array.length a) (fun i -> a.(order.(i))) in
let ao_prim_num_max = AO_prim_number.to_int b.ao_prim_num_max let ao_prim_num_max = AO_prim_number.to_int b.ao_prim_num_max
@ -466,7 +471,7 @@ Basis set (read-only) ::
| line :: tail -> | line :: tail ->
let line = String.trim line in let line = String.trim line in
if line = "Basis set (read-only) ::" then if line = "Basis set (read-only) ::" then
String.concat "\n" tail String.concat "\n" tail
else else
extract_basis tail extract_basis tail
in in

5
ocaml/Input_mo_basis.ml
View File

@ -56,7 +56,10 @@ end = struct
let read_ao_md5 () = let read_ao_md5 () =
let ao_md5 = let ao_md5 =
match (Input_ao_basis.Ao_basis.read ()) with match (Input_ao_basis.Ao_basis.read ()) with
| None -> failwith "Unable to read AO basis" | None -> ("None"
|> Digest.string
|> Digest.to_hex
|> MD5.of_string)
| Some result -> Input_ao_basis.Ao_basis.to_md5 result | Some result -> Input_ao_basis.Ao_basis.to_md5 result
in in
let result = let result =

262
ocaml/qp_create_ezfio.ml
View File

@ -478,6 +478,7 @@ let run ?o b au c d m p cart xyz_file =
let nmax = let nmax =
Nucl_number.get_max () Nucl_number.get_max ()
in in
let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
| [] -> accu | [] -> accu
| e::tail -> | e::tail ->
@ -520,141 +521,144 @@ let run ?o b au c d m p cart xyz_file =
in in
let long_basis = Long_basis.of_basis basis in let long_basis = Long_basis.of_basis basis in
let ao_num = List.length long_basis in let ao_num = List.length long_basis in
Ezfio.set_ao_basis_ao_num ao_num; if ao_num > 0 then
Ezfio.set_ao_basis_ao_basis b; begin
Ezfio.set_basis_basis b; Ezfio.set_ao_basis_ao_num ao_num;
let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis Ezfio.set_ao_basis_ao_basis b;
and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis Ezfio.set_basis_basis b;
and ao_power= let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
let l = list_map (fun (x,_,_) -> x) long_basis in and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.x)) l)@ and ao_power=
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.y)) l)@ let l = list_map (fun (x,_,_) -> x) long_basis in
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.z)) l) (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.x)) l)@
in (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.y)) l)@
let ao_prim_num_max = List.fold_left (fun s x -> (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.z)) l)
if x > s then x
else s) 0 ao_prim_num
in
let gtos =
list_map (fun (_,x,_) -> x) long_basis
in
let create_expo_coef ec =
let coefs =
begin match ec with
| `Coefs -> list_map (fun x->
list_map (fun (_,coef) ->
AO_coef.to_float coef) x.Gto.lc) gtos
| `Expos -> list_map (fun x->
list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc) gtos
end
in in
let rec get_n n accu = function let ao_prim_num_max = List.fold_left (fun s x ->
| [] -> List.rev accu if x > s then x
| h::tail -> else s) 0 ao_prim_num
let y = in
begin match List.nth_opt h n with let gtos =
| Some x -> x list_map (fun (_,x,_) -> x) long_basis
| None -> 0. in
let create_expo_coef ec =
let coefs =
begin match ec with
| `Coefs -> list_map (fun x->
list_map (fun (_,coef) ->
AO_coef.to_float coef) x.Gto.lc) gtos
| `Expos -> list_map (fun x->
list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc) gtos
end end
in in
get_n n (y::accu) tail let rec get_n n accu = function
| [] -> List.rev accu
| h::tail ->
let y =
begin match List.nth_opt h n with
| Some x -> x
| None -> 0.
end
in
get_n n (y::accu) tail
in
let rec build accu = function
| n when n=ao_prim_num_max -> accu
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
in
build [] 0
in in
let rec build accu = function
| n when n=ao_prim_num_max -> accu
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
in
build [] 0
in
let ao_coef = create_expo_coef `Coefs let ao_coef = create_expo_coef `Coefs
and ao_expo = create_expo_coef `Expos and ao_expo = create_expo_coef `Expos
in
let () =
let shell_num = List.length basis in
let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
list_map ( fun (g,_) -> g.Gto.lc ) basis
in
let ang_mom =
list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list) ->
let x, _ = List.hd l in
Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
) lc
in
let expo =
list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
|> List.concat
in
let coef =
list_map (fun l ->
list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
) lc
|> List.concat
in
let shell_prim_num =
list_map List.length lc
in
let shell_idx =
let rec make_list n accu = function
| 0 -> accu
| i -> make_list n (n :: accu) (i-1)
in in
let rec aux count accu = function let () =
| [] -> List.rev accu let shell_num = List.length basis in
| l::rest -> let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
let new_l = make_list count accu (List.length l) in list_map ( fun (g,_) -> g.Gto.lc ) basis
aux (count+1) new_l rest in
in let ang_mom =
aux 1 [] lc list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list) ->
in let x, _ = List.hd l in
let prim_num = List.length coef in Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
Ezfio.set_basis_typ "Gaussian"; ) lc
Ezfio.set_basis_shell_num shell_num; in
Ezfio.set_basis_prim_num prim_num ; let expo =
Ezfio.set_basis_shell_prim_num (Ezfio.ezfio_array_of_list list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num); |> List.concat
Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list in
~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ; let coef =
Ezfio.set_basis_shell_index (Ezfio.ezfio_array_of_list list_map (fun l ->
~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ; list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list ) lc
~rank:1 ~dim:[| shell_num |] |> List.concat
~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis) in
) ; let shell_prim_num =
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list list_map List.length lc
~rank:1 ~dim:[| nucl_num |] in
~data:( let shell_idx =
list_map (fun (_,n) -> Nucl_number.to_int n) basis let rec make_list n accu = function
|> List.fold_left (fun accu i -> | 0 -> accu
match accu with | i -> make_list n (n :: accu) (i-1)
| [] -> [(1,i)] in
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest) let rec aux count accu = function
) [] | [] -> List.rev accu
|> List.rev | l::rest ->
|> List.map fst let new_l = make_list count accu (List.length l) in
)) ; aux (count+1) new_l rest
Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list in
~rank:1 ~dim:[| prim_num |] ~data:coef) ; aux 1 [] lc
Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list in
~rank:1 ~dim:[| prim_num |] ~data:expo) ; let prim_num = List.length coef in
Ezfio.set_basis_typ "Gaussian";
Ezfio.set_basis_shell_num shell_num;
Ezfio.set_basis_prim_num prim_num ;
Ezfio.set_basis_shell_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
Ezfio.set_basis_shell_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ;
Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |]
~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
) ;
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
| [] -> [(1,i)]
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
) []
|> List.rev
|> List.map fst
)) ;
Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:coef) ;
Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:expo) ;
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ; ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ; ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ; ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ; ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ; ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
Ezfio.set_ao_basis_ao_cartesian(cart); Ezfio.set_ao_basis_ao_cartesian(cart);
in in
match Input.Ao_basis.read () with match Input.Ao_basis.read () with
| None -> failwith "Error in basis" | None -> failwith "Error in basis"
| Some x -> Input.Ao_basis.write x | Some x -> Input.Ao_basis.write x
end
in in
let () = let () =
try write_file () with try write_file () with
@ -781,7 +785,7 @@ If a file with the same name as the basis set exists, this file will be read. O
run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename
) )
with with
| Failure txt -> Printf.eprintf "Fatal error: %s\n%!" txt (* | Failure txt -> Printf.eprintf "Fatal error: %s\n%!" txt *)
| Command_line.Error txt -> Printf.eprintf "Command line error: %s\n%!" txt | Command_line.Error txt -> Printf.eprintf "Command line error: %s\n%!" txt

3
ocaml/qp_run.ml
View File

@ -38,7 +38,8 @@ let run slave ?prefix exe ezfio_file =
| Unix.Unix_error _ -> try_new_port (port_number+100) | Unix.Unix_error _ -> try_new_port (port_number+100)
in in
let result = let result =
try_new_port 41279 let port = 10*(Unix.getpid () mod 2823) + 32_769 in
try_new_port port
in in
Zmq.Socket.close dummy_socket; Zmq.Socket.close dummy_socket;
Zmq.Context.terminate zmq_context; Zmq.Context.terminate zmq_context;

2
ocaml/tests/test_pub.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/env python3
import zmq import zmq
import sys, os import sys, os

2
ocaml/tests/test_task_server.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/env python3
import zmq import zmq
import sys, os import sys, os

1
plugins/.gitignore vendored
View File

@ -1,2 +1 @@
*

1
src/ao_many_one_e_ints/NEED → plugins/local/ao_many_one_e_ints/NEED
View File

@ -3,3 +3,4 @@ ao_two_e_ints
becke_numerical_grid becke_numerical_grid
mo_one_e_ints mo_one_e_ints
dft_utils_in_r dft_utils_in_r
tc_keywords

0
src/ao_many_one_e_ints/README.rst → plugins/local/ao_many_one_e_ints/README.rst
View File

296
src/ao_many_one_e_ints/ao_erf_gauss.irp.f → plugins/local/ao_many_one_e_ints/ao_erf_gauss.irp.f
View File

@ -212,9 +212,7 @@ subroutine NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
! Computes the following integral : ! Computes the following integral :
! !
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$. ! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$. ! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$. ! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! !
END_DOC END_DOC
@ -279,9 +277,7 @@ subroutine NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_
! Computes the following integral : ! Computes the following integral :
! !
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$. ! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$. ! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$. ! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! !
END_DOC END_DOC
@ -1111,3 +1107,295 @@ end
! --- ! ---
subroutine NAI_pol_x2_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_center, ints)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: beta, B_center(3), mu_in, C_center(3)
double precision, intent(out) :: ints(3)
integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, m
integer :: power_A1(3), power_A2(3)
double precision :: Ai_center(3), Aj_center(3), alphai, alphaj, coef, coefi
double precision :: integral0, integral1, integral2
double precision, external :: NAI_pol_mult_erf_with1s
ASSERT(beta .ge. 0.d0)
if(beta .lt. 1d-10) then
call NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
return
endif
ints = 0.d0
power_Ai(1:3) = ao_power(i_ao,1:3)
power_Aj(1:3) = ao_power(j_ao,1:3)
Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alphai = ao_expo_ordered_transp (i,i_ao)
coefi = ao_coef_normalized_ordered_transp(i,i_ao)
do m = 1, 3
power_A1 = power_Ai
power_A1(m) += 1
power_A2 = power_Ai
power_A2(m) += 2
do j = 1, ao_prim_num(j_ao)
alphaj = ao_expo_ordered_transp (j,j_ao)
coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
integral0 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
integral1 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_A1, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
integral2 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_A2, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
ints(m) += coef * (integral2 + Ai_center(m) * (2.d0*integral1 + Ai_center(m)*integral0))
enddo
enddo
enddo
end subroutine NAI_pol_x2_mult_erf_ao_with1s
! ---
subroutine NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: mu_in, C_center(3)
double precision, intent(out) :: ints(3)
integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, m
integer :: power_A1(3), power_A2(3)
double precision :: A_center(3), B_center(3), alpha, beta, coef
double precision :: integral0, integral1, integral2
double precision :: NAI_pol_mult_erf
ints = 0.d0
num_A = ao_nucl(i_ao)
power_A(1:3) = ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3) = ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do m = 1, 3
power_A1 = power_A
power_A1(m) += 1
power_A2 = power_A
power_A2(m) += 2
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
integral0 = NAI_pol_mult_erf(A_center, B_center, power_A , power_B, alpha, beta, C_center, n_pt_in, mu_in)
integral1 = NAI_pol_mult_erf(A_center, B_center, power_A1, power_B, alpha, beta, C_center, n_pt_in, mu_in)
integral2 = NAI_pol_mult_erf(A_center, B_center, power_A2, power_B, alpha, beta, C_center, n_pt_in, mu_in)
ints(m) += coef * (integral2 + A_center(m) * (2.d0*integral1 + A_center(m)*integral0))
enddo
enddo
enddo
end subroutine NAI_pol_x2_mult_erf_ao
! ---
subroutine NAI_pol_012_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_center, ints)
BEGIN_DOC
!
! Computes the following integral :
!
! ints(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! ints(2) = $\int_{-\infty}^{infty} dr x^1 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! ints(3) = $\int_{-\infty}^{infty} dr y^1 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! ints(4) = $\int_{-\infty}^{infty} dr z^1 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! ints(5) = $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! ints(6) = $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! ints(7) = $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: beta, B_center(3), mu_in, C_center(3)
double precision, intent(out) :: ints(7)
integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, m
integer :: power_A1(3), power_A2(3)
double precision :: Ai_center(3), Aj_center(3), alphai, alphaj, coef, coefi
double precision :: integral0, integral1, integral2
double precision, external :: NAI_pol_mult_erf_with1s
ASSERT(beta .ge. 0.d0)
if(beta .lt. 1d-10) then
call NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
return
endif
ints = 0.d0
power_Ai(1:3) = ao_power(i_ao,1:3)
power_Aj(1:3) = ao_power(j_ao,1:3)
Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alphai = ao_expo_ordered_transp (i,i_ao)
coefi = ao_coef_normalized_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
alphaj = ao_expo_ordered_transp (j,j_ao)
coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
integral0 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
ints(1) += coef * integral0
do m = 1, 3
power_A1 = power_Ai
power_A1(m) += 1
integral1 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_A1, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
ints(1+m) += coef * (integral1 + Ai_center(m)*integral0)
power_A2 = power_Ai
power_A2(m) += 2
integral2 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_A2, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
ints(4+m) += coef * (integral2 + Ai_center(m) * (2.d0*integral1 + Ai_center(m)*integral0))
enddo
enddo
enddo
end subroutine NAI_pol_012_mult_erf_ao_with1s
! ---
subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
BEGIN_DOC
!
! Computes the following integral :
!
! int(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! int(2) = $\int_{-\infty}^{infty} dr x^1 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! int(3) = $\int_{-\infty}^{infty} dr y^1 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! int(4) = $\int_{-\infty}^{infty} dr z^1 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! int(5) = $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! int(6) = $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
! int(7) = $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: mu_in, C_center(3)
double precision, intent(out) :: ints(7)
integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, m
integer :: power_A1(3), power_A2(3)
double precision :: A_center(3), B_center(3), alpha, beta, coef
double precision :: integral0, integral1, integral2
double precision :: NAI_pol_mult_erf
ints = 0.d0
num_A = ao_nucl(i_ao)
power_A(1:3) = ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3) = ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
integral0 = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in, mu_in)
ints(1) += coef * integral0
do m = 1, 3
power_A1 = power_A
power_A1(m) += 1
integral1 = NAI_pol_mult_erf(A_center, B_center, power_A1, power_B, alpha, beta, C_center, n_pt_in, mu_in)
ints(1+m) += coef * (integral1 + A_center(m)*integral0)
power_A2 = power_A
power_A2(m) += 2
integral2 = NAI_pol_mult_erf(A_center, B_center, power_A2, power_B, alpha, beta, C_center, n_pt_in, mu_in)
ints(4+m) += coef * (integral2 + A_center(m) * (2.d0*integral1 + A_center(m)*integral0))
enddo
enddo
enddo
end subroutine NAI_pol_012_mult_erf_ao
! ---

0
src/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f → plugins/local/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f
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0
src/ao_many_one_e_ints/ao_gaus_gauss.irp.f → plugins/local/ao_many_one_e_ints/ao_gaus_gauss.irp.f
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0
src/ao_many_one_e_ints/fit_slat_gauss.irp.f → plugins/local/ao_many_one_e_ints/fit_slat_gauss.irp.f
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48
src/ao_many_one_e_ints/grad2_jmu_manu.irp.f → plugins/local/ao_many_one_e_ints/grad2_jmu_manu.irp.f
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@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, & !$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
!$OMP ao_overlap_abs,sq_pi_3_2) !$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(dynamic)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
@ -46,7 +46,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
r(3) = final_grid_points(3,ipoint) r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then if(ao_overlap_abs(j,i) .lt. thrsh_cycle_tc) then
cycle cycle
endif endif
@ -58,7 +58,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
do i_fit = 1, ng_fit_jast do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit) expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle ! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j) int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
enddo enddo
@ -81,8 +81,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s) call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
! if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version ! if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, & ! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
! expo_fit, i, j, int_fit_v, n_points_final_grid) ! expo_fit, i, j, int_fit_v, n_points_final_grid)
int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j) int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
@ -145,14 +144,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, big_array,& !$OMP List_comb_thr_b3_cent, big_array,&
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs) !$OMP ao_abs_comb_b3_j1b,ao_overlap_abs,thrsh_cycle_tc)
! !
allocate(int_fit_v(n_points_final_grid)) allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then if(ao_overlap_abs(j,i) .lt. thrsh_cycle_tc) then
cycle cycle
endif endif
@ -161,7 +160,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
coef = List_comb_thr_b3_coef (i_1s,j,i) coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i) int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
! if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -243,7 +241,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
!$OMP final_grid_points, ng_fit_jast, & !$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, & !$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, &
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b) !$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b,thrsh_cycle_tc)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
@ -260,11 +258,11 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
! --- --- --- ! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i) int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit) expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit) coef_fit = coef_gauss_j_mu_x_2(i_fit)
if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle ! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit tmp += coef_fit * int_fit
enddo enddo
@ -278,7 +276,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef = List_comb_thr_b3_coef (i_1s,j,i) coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i) int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle ! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -288,8 +286,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef_fit = coef_gauss_j_mu_x_2(i_fit) coef_fit = coef_gauss_j_mu_x_2(i_fit)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s) call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version ! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit tmp += coef * coef_fit * int_fit
enddo enddo
@ -350,7 +347,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
!$OMP final_grid_points, ng_fit_jast, & !$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, & !$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2) !$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -369,7 +366,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
coef = List_comb_thr_b3_coef (i_1s,j,i) coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i) int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -392,8 +389,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s) coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv) sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
! if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle ! old version ! if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-10) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit) call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
@ -470,13 +466,13 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, & !$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, & !$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test) !$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test,thrsh_cycle_tc)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10) cycle if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc) cycle
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint) r(2) = final_grid_points(2,ipoint)
@ -489,10 +485,10 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
! --- --- --- ! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i) int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle ! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit) expo_fit = expo_gauss_j_mu_1_erf(i_fit)
if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.1.d-15) cycle ! if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.thrsh_cycle_tc) cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit) coef_fit = coef_gauss_j_mu_1_erf(i_fit)
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r) int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
tmp += coef_fit * int_fit tmp += coef_fit * int_fit
@ -507,7 +503,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
coef = List_comb_thr_b3_coef (i_1s,j,i) coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i) int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle ! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -517,7 +513,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
do i_fit = 1, ng_fit_jast do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit) expo_fit = expo_gauss_j_mu_1_erf(i_fit)
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s) call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.1.d-15)cycle ! if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.thrsh_cycle_tc)cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit) coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit alpha_1s = beta + expo_fit
@ -527,9 +523,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3)) centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
if(expo_coef_1s .gt. 20.d0) cycle ! if(expo_coef_1s .gt. 20.d0) cycle
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s) coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-08) cycle ! if(dabs(coef_tmp) .lt. 1d-08) cycle
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r) int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)

122
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f → plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f
View File

@ -1,4 +1,72 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_fit
double precision :: r(3), expo_fit, coef_fit
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao
print*, ' providing int2_grad1u2_grad2u2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_grad1u2_grad2u2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_fit, r, coef_fit, expo_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,int2_grad1u2_grad2u2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp = 0.d0
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = coef_gauss_1_erf_x_2(i_fit)
tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo
int2_grad1u2_grad2u2(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2(j,i,ipoint) = int2_grad1u2_grad2u2(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2 =', wall1 - wall0
END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
@ -26,15 +94,15 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
int2_grad1u2_grad2u2_j1b2 = 0.d0 int2_grad1u2_grad2u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, & !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) & !$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, & !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, ng_fit_jast, & !$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, & !$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2) !$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint) r(2) = final_grid_points(2,ipoint)
@ -53,13 +121,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += -0.25d0 * coef_fit * int_fit tmp += -0.25d0 * coef_fit * int_fit
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle ! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
! --- ! ---
do i_1s = 2, List_all_comb_b3_size do i_1s = 2, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s) coef = List_all_comb_b3_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b3_expo (i_1s) beta = List_all_comb_b3_expo (i_1s)
B_center(1) = List_all_comb_b3_cent(1,i_1s) B_center(1) = List_all_comb_b3_cent(1,i_1s)
B_center(2) = List_all_comb_b3_cent(2,i_1s) B_center(2) = List_all_comb_b3_cent(2,i_1s)
@ -78,8 +147,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
@ -96,7 +165,7 @@ END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
@ -120,15 +189,15 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
int2_u2_j1b2 = 0.d0 int2_u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, & !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) & !$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, & !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, ng_fit_jast, & !$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, & !$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, & !$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_u2_j1b2) !$OMP List_all_comb_b3_cent, int2_u2_j1b2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint) r(2) = final_grid_points(2,ipoint)
@ -147,13 +216,14 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit tmp += coef_fit * int_fit
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle ! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
! --- ! ---
do i_1s = 2, List_all_comb_b3_size do i_1s = 2, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s) coef = List_all_comb_b3_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b3_expo (i_1s) beta = List_all_comb_b3_expo (i_1s)
B_center(1) = List_all_comb_b3_cent(1,i_1s) B_center(1) = List_all_comb_b3_cent(1,i_1s)
B_center(2) = List_all_comb_b3_cent(2,i_1s) B_center(2) = List_all_comb_b3_cent(2,i_1s)
@ -172,8 +242,8 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
@ -254,6 +324,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
do i_1s = 2, List_all_comb_b3_size do i_1s = 2, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s) coef = List_all_comb_b3_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b3_expo (i_1s) beta = List_all_comb_b3_expo (i_1s)
B_center(1) = List_all_comb_b3_cent(1,i_1s) B_center(1) = List_all_comb_b3_cent(1,i_1s)
B_center(2) = List_all_comb_b3_cent(2,i_1s) B_center(2) = List_all_comb_b3_cent(2,i_1s)
@ -368,6 +439,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
do i_1s = 2, List_all_comb_b3_size do i_1s = 2, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s) coef = List_all_comb_b3_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b3_expo (i_1s) beta = List_all_comb_b3_expo (i_1s)
B_center(1) = List_all_comb_b3_cent(1,i_1s) B_center(1) = List_all_comb_b3_cent(1,i_1s)
B_center(2) = List_all_comb_b3_cent(2,i_1s) B_center(2) = List_all_comb_b3_cent(2,i_1s)

0
src/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f → plugins/local/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f
View File

46
src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f → plugins/local/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f
View File

@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, & !$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_j1b, & !$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_j1b, &
!$OMP v_ij_erf_rk_cst_mu_j1b_test, mu_erf, & !$OMP v_ij_erf_rk_cst_mu_j1b_test, mu_erf, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2) !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO !$OMP DO
!do ipoint = 1, 10 !do ipoint = 1, 10
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -41,7 +41,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0 tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i) do i_1s = 1, List_comb_thr_b2_size(j,i)
@ -49,7 +49,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
coef = List_comb_thr_b2_coef (i_1s,j,i) coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i) beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i) int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle ! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i) B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -110,7 +110,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,& !$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, & !$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_j1b_test, mu_erf,ao_abs_comb_b2_j1b, & !$OMP x_v_ij_erf_rk_cst_mu_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma) !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,thrsh_cycle_tc)
! !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss) ! !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -120,7 +120,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp_x = 0.d0 tmp_x = 0.d0
tmp_y = 0.d0 tmp_y = 0.d0
@ -130,19 +130,11 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
coef = List_comb_thr_b2_coef (i_1s,j,i) coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i) beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i) int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle ! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i) B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! if(ao_prod_center(1,j,i).ne.10000.d0)then
! ! approximate 1 - erf(mu r12) by a gaussian * 10
! !DIR$ FORCEINLINE
! call gaussian_product(expo_erfc_mu_gauss,r, &
! ao_prod_sigma(j,i),ao_prod_center(1,j,i), &
! factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef * factor_ij_1s*int_j1b*10.d0 * dsqpi_3_2 * beta_ij**(-1.5d0)).lt.1.d-10)cycle
! endif
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints ) call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb) call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
@ -216,7 +208,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, & !$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, & !$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, & !$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2) !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
@ -225,7 +217,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0 tmp = 0.d0
@ -234,11 +226,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
! --- --- --- ! --- --- ---
int_j1b = ao_abs_comb_b2_j1b(1,j,i) int_j1b = ao_abs_comb_b2_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle ! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit) expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit) coef_fit = coef_gauss_j_mu_x(i_fit)
if(ao_overlap_abs_grid(j,i).lt.1.d-15) cycle ! if(ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc) cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit tmp += coef_fit * int_fit
enddo enddo
@ -251,7 +243,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
coef = List_comb_thr_b2_coef (i_1s,j,i) coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i) beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i) int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle ! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i) B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -259,9 +251,9 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
expo_fit = expo_gauss_j_mu_x(i_fit) expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit) coef_fit = coef_gauss_j_mu_x(i_fit)
coeftot = coef * coef_fit coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle ! if(dabs(coeftot).lt.thrsh_cycle_tc)cycle
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u) call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle ! if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit tmp += coef * coef_fit * int_fit
enddo enddo
@ -325,7 +317,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, & !$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, & !$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, & !$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2) !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
@ -334,7 +326,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0 tmp = 0.d0
@ -343,7 +335,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
! --- --- --- ! --- --- ---
int_j1b = ao_abs_comb_b2_j1b(1,j,i) int_j1b = ao_abs_comb_b2_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle ! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
expo_fit = expo_good_j_mu_1gauss expo_fit = expo_good_j_mu_1gauss
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += int_fit tmp += int_fit
@ -356,7 +348,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
coef = List_comb_thr_b2_coef (i_1s,j,i) coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i) beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i) int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle ! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i) B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -364,9 +356,9 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
expo_fit = expo_good_j_mu_1gauss expo_fit = expo_good_j_mu_1gauss
coef_fit = 1.d0 coef_fit = 1.d0
coeftot = coef * coef_fit coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle if(dabs(coeftot).lt.thrsh_cycle_tc)cycle
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u) call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit tmp += coef * coef_fit * int_fit
! enddo ! enddo

552
plugins/local/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f Normal file
View File

@ -0,0 +1,552 @@
! ---
BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R| - 1) / |r - R|
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), int_mu, int_coulomb
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
print *, ' providing v_ij_erf_rk_cst_mu_j1b ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
v_ij_erf_rk_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points, &
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, &
!$OMP v_ij_erf_rk_cst_mu_j1b, mu_erf)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp = 0.d0
! ---
coef = List_all_comb_b2_coef (1)
beta = List_all_comb_b2_expo (1)
B_center(1) = List_all_comb_b2_cent(1,1)
B_center(2) = List_all_comb_b2_cent(2,1)
B_center(3) = List_all_comb_b2_cent(3,1)
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
! if(dabs(coef)*dabs(int_mu - int_coulomb) .lt. 1d-12) cycle
tmp += coef * (int_mu - int_coulomb)
! ---
do i_1s = 2, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b2_expo (i_1s)
B_center(1) = List_all_comb_b2_cent(1,i_1s)
B_center(2) = List_all_comb_b2_cent(2,i_1s)
B_center(3) = List_all_comb_b2_cent(3,i_1s)
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
tmp += coef * (int_mu - int_coulomb)
enddo
! ---
v_ij_erf_rk_cst_mu_j1b(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_erf_rk_cst_mu_j1b(j,i,ipoint) = v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_erf_rk_cst_mu_j1b', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b ...'
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP tmp_x, tmp_y, tmp_z) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points,&
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_j1b, mu_erf)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
! ---
coef = List_all_comb_b2_coef (1)
beta = List_all_comb_b2_expo (1)
B_center(1) = List_all_comb_b2_cent(1,1)
B_center(2) = List_all_comb_b2_cent(2,1)
B_center(3) = List_all_comb_b2_cent(3,1)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
! if( dabs(coef)*(dabs(ints(1)-ints_coulomb(1)) + dabs(ints(2)-ints_coulomb(2)) + dabs(ints(3)-ints_coulomb(3))) .lt. 3d-10) cycle
tmp_x += coef * (ints(1) - ints_coulomb(1))
tmp_y += coef * (ints(2) - ints_coulomb(2))
tmp_z += coef * (ints(3) - ints_coulomb(3))
! ---
do i_1s = 2, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b2_expo (i_1s)
B_center(1) = List_all_comb_b2_cent(1,i_1s)
B_center(2) = List_all_comb_b2_cent(2,i_1s)
B_center(3) = List_all_comb_b2_cent(3,i_1s)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
tmp_x += coef * (ints(1) - ints_coulomb(1))
tmp_y += coef * (ints(2) - ints_coulomb(2))
tmp_z += coef * (ints(3) - ints_coulomb(3))
enddo
! ---
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = tmp_x
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = tmp_y
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b =', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing v_ij_u_cst_mu_j1b_fit ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
v_ij_u_cst_mu_j1b_fit = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_fit)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp = 0.d0
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
! ---
coef = List_all_comb_b2_coef (1)
beta = List_all_comb_b2_expo (1)
B_center(1) = List_all_comb_b2_cent(1,1)
B_center(2) = List_all_comb_b2_cent(2,1)
B_center(3) = List_all_comb_b2_cent(3,1)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
! ---
do i_1s = 2, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b2_expo (i_1s)
B_center(1) = List_all_comb_b2_cent(1,i_1s)
B_center(2) = List_all_comb_b2_cent(2,i_1s)
B_center(3) = List_all_comb_b2_cent(3,i_1s)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
! ---
enddo
v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = v_ij_u_cst_mu_j1b_fit(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_j1b_fit', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
!
END_DOC
include 'constants.include.F'
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), r1_2
double precision :: int_c1, int_e1, int_o
double precision :: int_c2(3), int_e2(3)
double precision :: int_c3(3), int_e3(3)
double precision :: coef, beta, B_center(3)
double precision :: tmp, ct
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
double precision, external :: NAI_pol_mult_erf_ao_with1s
print*, ' providing v_ij_u_cst_mu_j1b_an_old ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
ct = inv_sq_pi_2 / mu_erf
v_ij_u_cst_mu_j1b_an_old = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP r1_2, tmp, int_c1, int_e1, int_o, int_c2, &
!$OMP int_e2, int_c3, int_e3) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
!$OMP final_grid_points, mu_erf, ct, &
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an_old)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
r1_2 = 0.5d0 * (r(1)*r(1) + r(2)*r(2) + r(3)*r(3))
do i = 1, ao_num
do j = i, ao_num
! ---
coef = List_all_comb_b2_coef (1)
beta = List_all_comb_b2_expo (1)
B_center(1) = List_all_comb_b2_cent(1,1)
B_center(2) = List_all_comb_b2_cent(2,1)
B_center(3) = List_all_comb_b2_cent(3,1)
int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c2)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e2)
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c3)
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e3)
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
tmp = coef &
* ( r1_2 * (int_c1 - int_e1) &
- r(1) * (int_c2(1) - int_e2(1)) - r(2) * (int_c2(2) - int_e2(2)) - r(3) * (int_c2(3) - int_e2(3)) &
+ 0.5d0 * (int_c3(1) + int_c3(2) + int_c3(3) - int_e3(1) - int_e3(2) - int_e3(3)) &
- ct * int_o &
)
! ---
do i_1s = 2, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b2_expo (i_1s)
B_center(1) = List_all_comb_b2_cent(1,i_1s)
B_center(2) = List_all_comb_b2_cent(2,i_1s)
B_center(3) = List_all_comb_b2_cent(3,i_1s)
int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c2)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e2)
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c3)
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e3)
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
tmp = tmp + coef &
* ( r1_2 * (int_c1 - int_e1) &
- r(1) * (int_c2(1) - int_e2(1)) - r(2) * (int_c2(2) - int_e2(2)) - r(3) * (int_c2(3) - int_e2(3)) &
+ 0.5d0 * (int_c3(1) + int_c3(2) + int_c3(3) - int_e3(1) - int_e3(2) - int_e3(3)) &
- ct * int_o &
)
enddo
! ---
v_ij_u_cst_mu_j1b_an_old(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_j1b_an_old(j,i,ipoint) = v_ij_u_cst_mu_j1b_an_old(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_j1b_an_old', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
!
END_DOC
include 'constants.include.F'
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), r1_2
double precision :: int_o
double precision :: int_c(7), int_e(7)
double precision :: coef, beta, B_center(3)
double precision :: tmp, ct
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
double precision, external :: NAI_pol_mult_erf_ao_with1s
print*, ' providing v_ij_u_cst_mu_j1b_an ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
ct = inv_sq_pi_2 / mu_erf
v_ij_u_cst_mu_j1b_an = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP r1_2, tmp, int_c, int_e, int_o) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
!$OMP final_grid_points, mu_erf, ct, &
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
r1_2 = 0.5d0 * (r(1)*r(1) + r(2)*r(2) + r(3)*r(3))
do i = 1, ao_num
do j = i, ao_num
! ---
coef = List_all_comb_b2_coef (1)
beta = List_all_comb_b2_expo (1)
B_center(1) = List_all_comb_b2_cent(1,1)
B_center(2) = List_all_comb_b2_cent(2,1)
B_center(3) = List_all_comb_b2_cent(3,1)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e)
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
tmp = coef &
* ( r1_2 * (int_c(1) - int_e(1)) &
- r(1) * (int_c(2) - int_e(2)) - r(2) * (int_c(3) - int_e(3)) - r(3) * (int_c(4) - int_e(4)) &
+ 0.5d0 * (int_c(5) + int_c(6) + int_c(7) - int_e(5) - int_e(6) - int_e(7)) &
- ct * int_o &
)
! ---
do i_1s = 2, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b2_expo (i_1s)
B_center(1) = List_all_comb_b2_cent(1,i_1s)
B_center(2) = List_all_comb_b2_cent(2,i_1s)
B_center(3) = List_all_comb_b2_cent(3,i_1s)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e)
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
tmp = tmp + coef &
* ( r1_2 * (int_c(1) - int_e(1)) &
- r(1) * (int_c(2) - int_e(2)) - r(2) * (int_c(3) - int_e(3)) - r(3) * (int_c(4) - int_e(4)) &
+ 0.5d0 * (int_c(5) + int_c(6) + int_c(7) - int_e(5) - int_e(6) - int_e(7)) &
- ct * int_o &
)
enddo
! ---
v_ij_u_cst_mu_j1b_an(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_j1b_an(j,i,ipoint) = v_ij_u_cst_mu_j1b_an(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_j1b_an', wall1 - wall0
END_PROVIDER
! ---

0
src/ao_many_one_e_ints/grad_related_ints.irp.f → plugins/local/ao_many_one_e_ints/grad_related_ints.irp.f
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0
src/ao_many_one_e_ints/list_grid.irp.f → plugins/local/ao_many_one_e_ints/list_grid.irp.f
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plugins/local/ao_many_one_e_ints/listj1b.irp.f Normal file
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@ -0,0 +1,366 @@
! ---
BEGIN_PROVIDER [integer, List_all_comb_b2_size]
implicit none
PROVIDE j1b_type
if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
List_all_comb_b2_size = 2**nucl_num
elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
List_all_comb_b2_size = nucl_num + 1
else
print *, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif
print *, ' nb of linear terms in the envelope is ', List_all_comb_b2_size
END_PROVIDER
! ---
BEGIN_PROVIDER [integer, List_all_comb_b2, (nucl_num, List_all_comb_b2_size)]
implicit none
integer :: i, j
if(nucl_num .gt. 32) then
print *, ' nucl_num = ', nucl_num, '> 32'
stop
endif
List_all_comb_b2 = 0
do i = 0, List_all_comb_b2_size-1
do j = 0, nucl_num-1
if (btest(i,j)) then
List_all_comb_b2(j+1,i+1) = 1
endif
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, List_all_comb_b2_coef, ( List_all_comb_b2_size)]
&BEGIN_PROVIDER [ double precision, List_all_comb_b2_expo, ( List_all_comb_b2_size)]
&BEGIN_PROVIDER [ double precision, List_all_comb_b2_cent, (3, List_all_comb_b2_size)]
implicit none
integer :: i, j, k, phase
double precision :: tmp_alphaj, tmp_alphak
double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
provide j1b_pen
provide j1b_pen_coef
List_all_comb_b2_coef = 0.d0
List_all_comb_b2_expo = 0.d0
List_all_comb_b2_cent = 0.d0
if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
do i = 1, List_all_comb_b2_size
tmp_cent_x = 0.d0
tmp_cent_y = 0.d0
tmp_cent_z = 0.d0
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
List_all_comb_b2_expo(i) += tmp_alphaj
tmp_cent_x += tmp_alphaj * nucl_coord(j,1)
tmp_cent_y += tmp_alphaj * nucl_coord(j,2)
tmp_cent_z += tmp_alphaj * nucl_coord(j,3)
enddo
if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
List_all_comb_b2_cent(1,i) = tmp_cent_x / List_all_comb_b2_expo(i)
List_all_comb_b2_cent(2,i) = tmp_cent_y / List_all_comb_b2_expo(i)
List_all_comb_b2_cent(3,i) = tmp_cent_z / List_all_comb_b2_expo(i)
enddo
! ---
do i = 1, List_all_comb_b2_size
do j = 2, nucl_num, 1
tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
do k = 1, j-1, 1
tmp_alphak = dble(List_all_comb_b2(k,i)) * j1b_pen(k)
List_all_comb_b2_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
enddo
enddo
if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
List_all_comb_b2_coef(i) = List_all_comb_b2_coef(i) / List_all_comb_b2_expo(i)
enddo
! ---
do i = 1, List_all_comb_b2_size
phase = 0
do j = 1, nucl_num
phase += List_all_comb_b2(j,i)
enddo
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
enddo
elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
List_all_comb_b2_coef( 1) = 1.d0
List_all_comb_b2_expo( 1) = 0.d0
List_all_comb_b2_cent(1:3,1) = 0.d0
do i = 1, nucl_num
List_all_comb_b2_coef( i+1) = -1.d0 * j1b_pen_coef(i)
List_all_comb_b2_expo( i+1) = j1b_pen(i)
List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
enddo
else
print *, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif
!print *, ' coeff, expo & cent of list b2'
!do i = 1, List_all_comb_b2_size
! print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
! print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
!enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ integer, List_all_comb_b3_size]
implicit none
double precision :: tmp
if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
List_all_comb_b3_size = 3**nucl_num
elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
List_all_comb_b3_size = int(tmp) + 1
else
print *, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif
print *, ' nb of linear terms in the square of the envelope is ', List_all_comb_b3_size
END_PROVIDER
! ---
BEGIN_PROVIDER [integer, List_all_comb_b3, (nucl_num, List_all_comb_b3_size)]
implicit none
integer :: i, j, ii, jj
integer, allocatable :: M(:,:), p(:)
if(nucl_num .gt. 32) then
print *, ' nucl_num = ', nucl_num, '> 32'
stop
endif
List_all_comb_b3(:,:) = 0
List_all_comb_b3(:,List_all_comb_b3_size) = 2
allocate(p(nucl_num))
p = 0
do i = 2, List_all_comb_b3_size-1
do j = 1, nucl_num
ii = 0
do jj = 1, j-1, 1
ii = ii + p(jj) * 3**(jj-1)
enddo
p(j) = modulo(i-1-ii, 3**j) / 3**(j-1)
List_all_comb_b3(j,i) = p(j)
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, List_all_comb_b3_coef, ( List_all_comb_b3_size)]
&BEGIN_PROVIDER [ double precision, List_all_comb_b3_expo, ( List_all_comb_b3_size)]
&BEGIN_PROVIDER [ double precision, List_all_comb_b3_cent, (3, List_all_comb_b3_size)]
implicit none
integer :: i, j, k, phase
integer :: ii
double precision :: tmp_alphaj, tmp_alphak, facto
double precision :: tmp1, tmp2, tmp3, tmp4
double precision :: xi, yi, zi, xj, yj, zj
double precision :: dx, dy, dz, r2
provide j1b_pen
provide j1b_pen_coef
List_all_comb_b3_coef = 0.d0
List_all_comb_b3_expo = 0.d0
List_all_comb_b3_cent = 0.d0
if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
do i = 1, List_all_comb_b3_size
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
List_all_comb_b3_expo(i) += tmp_alphaj
List_all_comb_b3_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
List_all_comb_b3_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
List_all_comb_b3_cent(3,i) += tmp_alphaj * nucl_coord(j,3)
enddo
if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
ASSERT(List_all_comb_b3_expo(i) .gt. 0d0)
List_all_comb_b3_cent(1,i) = List_all_comb_b3_cent(1,i) / List_all_comb_b3_expo(i)
List_all_comb_b3_cent(2,i) = List_all_comb_b3_cent(2,i) / List_all_comb_b3_expo(i)
List_all_comb_b3_cent(3,i) = List_all_comb_b3_cent(3,i) / List_all_comb_b3_expo(i)
enddo
! ---
do i = 1, List_all_comb_b3_size
do j = 2, nucl_num, 1
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
do k = 1, j-1, 1
tmp_alphak = dble(List_all_comb_b3(k,i)) * j1b_pen(k)
List_all_comb_b3_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
enddo
enddo
if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
List_all_comb_b3_coef(i) = List_all_comb_b3_coef(i) / List_all_comb_b3_expo(i)
enddo
! ---
do i = 1, List_all_comb_b3_size
facto = 1.d0
phase = 0
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b3(j,i))
facto *= 2.d0 / (gamma(tmp_alphaj+1.d0) * gamma(3.d0-tmp_alphaj))
phase += List_all_comb_b3(j,i)
enddo
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
ii = 1
List_all_comb_b3_coef( ii) = 1.d0
List_all_comb_b3_expo( ii) = 0.d0
List_all_comb_b3_cent(1:3,ii) = 0.d0
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = -2.d0 * j1b_pen_coef(i)
List_all_comb_b3_expo( ii) = j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
enddo
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = 1.d0 * j1b_pen_coef(i) * j1b_pen_coef(i)
List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
enddo
do i = 1, nucl_num-1
tmp1 = j1b_pen(i)
xi = nucl_coord(i,1)
yi = nucl_coord(i,2)
zi = nucl_coord(i,3)
do j = i+1, nucl_num
tmp2 = j1b_pen(j)
tmp3 = tmp1 + tmp2
tmp4 = 1.d0 / tmp3
xj = nucl_coord(j,1)
yj = nucl_coord(j,2)
zj = nucl_coord(j,3)
dx = xi - xj
dy = yi - yj
dz = zi - zj
r2 = dx*dx + dy*dy + dz*dz
ii = ii + 1
! x 2 to avoid doing integrals twice
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * j1b_pen_coef(i) * j1b_pen_coef(j)
List_all_comb_b3_expo( ii) = tmp3
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
List_all_comb_b3_cent(3,ii) = tmp4 * (tmp1 * zi + tmp2 * zj)
enddo
enddo
else
print *, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif
!print *, ' coeff, expo & cent of list b3'
!do i = 1, List_all_comb_b3_size
! print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
! print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
!enddo
END_PROVIDER
! ---

42
src/ao_many_one_e_ints/listj1b_sorted.irp.f → plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f
View File

@ -3,15 +3,16 @@
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b2_size] &BEGIN_PROVIDER [ integer, max_List_comb_thr_b2_size]
implicit none implicit none
integer :: i_1s,i,j,ipoint integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b2_size = 0 List_comb_thr_b2_size = 0
print*,'List_all_comb_b2_size = ',List_all_comb_b2_size
! pause
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
do i_1s = 1, List_all_comb_b2_size do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s) coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-15)cycle if(dabs(coef).lt.thrsh_cycle_tc)cycle
beta = List_all_comb_b2_expo (i_1s) beta = List_all_comb_b2_expo (i_1s)
beta = max(beta,1.d-12) beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s) center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
@ -24,7 +25,7 @@
dist += ( center(3) - r(3) )*( center(3) - r(3) ) dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
List_comb_thr_b2_size(j,i) += 1 List_comb_thr_b2_size(j,i) += 1
endif endif
enddo enddo
@ -40,6 +41,7 @@
list(i) = maxval(List_comb_thr_b2_size(:,i)) list(i) = maxval(List_comb_thr_b2_size(:,i))
enddo enddo
max_List_comb_thr_b2_size = maxval(list) max_List_comb_thr_b2_size = maxval(list)
print*,'max_List_comb_thr_b2_size = ',max_List_comb_thr_b2_size
END_PROVIDER END_PROVIDER
@ -49,16 +51,15 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_thr_b2_size ,ao_num, ao_num)] &BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_thr_b2_size ,ao_num, ao_num)]
implicit none implicit none
integer :: i_1s,i,j,ipoint,icount integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b2_j1b = 10000000.d0 ao_abs_comb_b2_j1b = 10000000.d0
do i = 1, ao_num do i = 1, ao_num
do j = i, ao_num do j = i, ao_num
icount = 0 icount = 0
do i_1s = 1, List_all_comb_b2_size do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s) coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-12)cycle if(dabs(coef).lt.thrsh_cycle_tc)cycle
beta = List_all_comb_b2_expo (i_1s) beta = List_all_comb_b2_expo (i_1s)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s) center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
int_j1b = 0.d0 int_j1b = 0.d0
@ -70,7 +71,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) ) dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
icount += 1 icount += 1
List_comb_thr_b2_coef(icount,j,i) = coef List_comb_thr_b2_coef(icount,j,i) = coef
List_comb_thr_b2_expo(icount,j,i) = beta List_comb_thr_b2_expo(icount,j,i) = beta
@ -98,17 +99,17 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b3_size] &BEGIN_PROVIDER [ integer, max_List_comb_thr_b3_size]
implicit none implicit none
integer :: i_1s,i,j,ipoint integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b3_size = 0 List_comb_thr_b3_size = 0
print*,'List_all_comb_b3_size = ',List_all_comb_b3_size
do i = 1, ao_num do i = 1, ao_num
do j = 1, ao_num do j = 1, ao_num
do i_1s = 1, List_all_comb_b3_size do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s) coef = List_all_comb_b3_coef (i_1s)
beta = List_all_comb_b3_expo (i_1s) beta = List_all_comb_b3_expo (i_1s)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s) center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle if(dabs(coef).lt.thrsh_cycle_tc)cycle
int_j1b = 0.d0 int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint) r(1:3) = final_grid_points_extra(1:3,ipoint)
@ -118,7 +119,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) ) dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
List_comb_thr_b3_size(j,i) += 1 List_comb_thr_b3_size(j,i) += 1
endif endif
enddo enddo
@ -144,9 +145,8 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_thr_b3_size ,ao_num, ao_num)] &BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_thr_b3_size ,ao_num, ao_num)]
implicit none implicit none
integer :: i_1s,i,j,ipoint,icount integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b3_j1b = 10000000.d0 ao_abs_comb_b3_j1b = 10000000.d0
do i = 1, ao_num do i = 1, ao_num
do j = 1, ao_num do j = 1, ao_num
@ -156,7 +156,7 @@ END_PROVIDER
beta = List_all_comb_b3_expo (i_1s) beta = List_all_comb_b3_expo (i_1s)
beta = max(beta,1.d-12) beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s) center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle if(dabs(coef).lt.thrsh_cycle_tc)cycle
int_j1b = 0.d0 int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint) r(1:3) = final_grid_points_extra(1:3,ipoint)
@ -166,7 +166,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) ) dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
icount += 1 icount += 1
List_comb_thr_b3_coef(icount,j,i) = coef List_comb_thr_b3_coef(icount,j,i) = coef
List_comb_thr_b3_expo(icount,j,i) = beta List_comb_thr_b3_expo(icount,j,i) = beta
@ -177,15 +177,5 @@ END_PROVIDER
enddo enddo
enddo enddo
! do i = 1, ao_num
! do j = 1, i-1
! do icount = 1, List_comb_thr_b3_size(j,i)
! List_comb_thr_b3_coef(icount,j,i) = List_comb_thr_b3_coef(icount,i,j)
! List_comb_thr_b3_expo(icount,j,i) = List_comb_thr_b3_expo(icount,i,j)
! List_comb_thr_b3_cent(1:3,icount,j,i) = List_comb_thr_b3_cent(1:3,icount,i,j)
! enddo
! enddo
! enddo
END_PROVIDER END_PROVIDER

0
src/ao_many_one_e_ints/prim_int_erf_gauss.irp.f → plugins/local/ao_many_one_e_ints/prim_int_erf_gauss.irp.f
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0
src/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f → plugins/local/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f
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0
src/ao_many_one_e_ints/stg_gauss_int.irp.f → plugins/local/ao_many_one_e_ints/stg_gauss_int.irp.f
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0
src/ao_many_one_e_ints/taylor_exp.irp.f → plugins/local/ao_many_one_e_ints/taylor_exp.irp.f
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0
src/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f → plugins/local/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f
View File

2
src/ao_tc_eff_map/NEED → plugins/local/ao_tc_eff_map/NEED
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@ -1,4 +1,4 @@
ao_two_e_erf_ints ao_two_e_ints
mo_one_e_ints mo_one_e_ints
ao_many_one_e_ints ao_many_one_e_ints
dft_utils_in_r dft_utils_in_r

0
src/ao_tc_eff_map/README.rst → plugins/local/ao_tc_eff_map/README.rst
View File

14
src/ao_tc_eff_map/compute_ints_eff_pot.irp.f → plugins/local/ao_tc_eff_map/compute_ints_eff_pot.irp.f
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@ -53,13 +53,13 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
integral_erf = ao_two_e_integral_erf(i, k, j, l) integral_erf = ao_two_e_integral_erf(i, k, j, l)
integral = integral_erf + integral_pot integral = integral_erf + integral_pot
if( j1b_type .eq. 1 ) then !if( j1b_type .eq. 1 ) then
!print *, ' j1b type 1 is added' ! !print *, ' j1b type 1 is added'
integral = integral + j1b_gauss_2e_j1(i, k, j, l) ! integral = integral + j1b_gauss_2e_j1(i, k, j, l)
elseif( j1b_type .eq. 2 ) then !elseif( j1b_type .eq. 2 ) then
!print *, ' j1b type 2 is added' ! !print *, ' j1b type 2 is added'
integral = integral + j1b_gauss_2e_j2(i, k, j, l) ! integral = integral + j1b_gauss_2e_j2(i, k, j, l)
endif !endif
if(abs(integral) < thr) then if(abs(integral) < thr) then
cycle cycle

29
src/ao_tc_eff_map/fit_j.irp.f → plugins/local/ao_tc_eff_map/fit_j.irp.f
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@ -36,16 +36,25 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, expo_j_xmu, (n_fit_1_erf_x) ] BEGIN_PROVIDER [ double precision, expo_j_xmu, (n_fit_1_erf_x) ]
implicit none
BEGIN_DOC BEGIN_DOC
! F(x) = x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2) is fitted with a gaussian and a Slater ! F(x) = x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2) is fitted with a gaussian and a Slater
! !
! \approx - 1/sqrt(pi) * exp(-alpha * x ) exp(-beta * x**2) ! \approx - 1/sqrt(pi) * exp(-alpha * x ) exp(-beta * x**2)
! !
! where alpha = expo_j_xmu(1) and beta = expo_j_xmu(2) ! where alpha = expo_j_xmu(1) and beta = expo_j_xmu(2)
END_DOC END_DOC
expo_j_xmu(1) = 1.7477d0
expo_j_xmu(2) = 0.668662d0 implicit none
!expo_j_xmu(1) = 1.7477d0
!expo_j_xmu(2) = 0.668662d0
!expo_j_xmu(1) = 1.74766377595541d0
!expo_j_xmu(2) = 0.668719925486403d0
expo_j_xmu(1) = 1.74770446934522d0
expo_j_xmu(2) = 0.668659706559979d0
END_PROVIDER END_PROVIDER

0
src/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f → plugins/local/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f
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0
src/ao_tc_eff_map/map_integrals_eff_pot.irp.f → plugins/local/ao_tc_eff_map/map_integrals_eff_pot.irp.f
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0
src/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f → plugins/local/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f
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0
src/ao_tc_eff_map/one_e_1bgauss_lap.irp.f → plugins/local/ao_tc_eff_map/one_e_1bgauss_lap.irp.f
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0
src/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f → plugins/local/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f
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0
src/ao_tc_eff_map/potential.irp.f → plugins/local/ao_tc_eff_map/potential.irp.f
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0
src/ao_tc_eff_map/providers_ao_eff_pot.irp.f → plugins/local/ao_tc_eff_map/providers_ao_eff_pot.irp.f
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0
src/ao_tc_eff_map/two_e_1bgauss_j1.irp.f → plugins/local/ao_tc_eff_map/two_e_1bgauss_j1.irp.f
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0
src/ao_tc_eff_map/two_e_1bgauss_j2.irp.f → plugins/local/ao_tc_eff_map/two_e_1bgauss_j2.irp.f
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0
src/ao_tc_eff_map/two_e_ints_gauss.irp.f → plugins/local/ao_tc_eff_map/two_e_ints_gauss.irp.f
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0
src/ao_tc_eff_map/useful_sub.irp.f → plugins/local/ao_tc_eff_map/useful_sub.irp.f
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4
src/basis_correction/51.basis_c.bats → plugins/local/basis_correction/51.basis_c.bats
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@ -10,8 +10,8 @@ function run() {
qp set perturbation do_pt2 False qp set perturbation do_pt2 False
qp set determinants n_det_max 8000 qp set determinants n_det_max 8000
qp set determinants n_states 1 qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10 qp set davidson_keywords threshold_davidson 1.e-10
qp set davidson n_states_diag 8 qp set davidson_keywords n_states_diag 8
qp run fci qp run fci
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)" energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh eq $energy1 $1 $thresh

0
src/basis_correction/NEED → plugins/local/basis_correction/NEED
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0
src/basis_correction/README.rst → plugins/local/basis_correction/README.rst
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0
src/basis_correction/TODO → plugins/local/basis_correction/TODO
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src/basis_correction/basis_correction.irp.f → plugins/local/basis_correction/basis_correction.irp.f
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src/basis_correction/eff_xi_based_func.irp.f → plugins/local/basis_correction/eff_xi_based_func.irp.f
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src/basis_correction/pbe_on_top.irp.f → plugins/local/basis_correction/pbe_on_top.irp.f
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src/bi_ort_ints/README.rst → plugins/local/bi_ort_ints/README.rst
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plugins/local/bi_ort_ints/bi_ort_ints.irp.f Normal file
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@ -0,0 +1,475 @@
! ---
program bi_ort_ints
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_3e
! call test_5idx
! call test_5idx2
call test_4idx()
!call test_4idx_n4()
!call test_4idx2()
!call test_5idx2
!call test_5idx
end
subroutine test_5idx2
PROVIDE three_e_5_idx_cycle_2_bi_ort
end
subroutine test_4idx2()
!PROVIDE three_e_4_idx_direct_bi_ort
PROVIDE three_e_4_idx_exch23_bi_ort
end
subroutine test_3e
implicit none
integer :: i,k,j,l,m,n,ipoint
double precision :: accu, contrib,new,ref
i = 1
k = 1
n = 0
accu = 0.d0
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
do n = 1, mo_num
call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'pb !!'
print*,i,k,j,l,m,n
print*,ref,new,contrib
stop
endif
enddo
enddo
enddo
enddo
enddo
enddo
print*,'accu = ',accu/dble(mo_num)**6
end
subroutine test_5idx
implicit none
integer :: i,k,j,l,m,n,ipoint
double precision :: accu, contrib,new,ref
double precision, external :: three_e_5_idx_exch12_bi_ort
i = 1
k = 1
n = 0
accu = 0.d0
PROVIDE three_e_5_idx_direct_bi_ort_old
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
! if (dabs(three_e_5_idx_direct_bi_ort(m,l,j,k,i) - three_e_5_idx_exch12_bi_ort(m,l,i,k,j)) > 1.d-10) then
! stop
! endif
new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'direct'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
!
! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch12'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
!
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle1'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle2'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch23'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch13'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle1'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle2'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch23'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch13'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
enddo
enddo
enddo
enddo
enddo
print*,'accu = ',accu/dble(mo_num)**5
end
! ---
subroutine test_4idx_n4()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
thr = 1d-10
PROVIDE three_e_4_idx_direct_bi_ort_old
PROVIDE three_e_4_idx_direct_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_direct_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_direct_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_direct_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch13_bi_ort_old
PROVIDE three_e_4_idx_exch13_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch13_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch13_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch13_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
PROVIDE three_e_4_idx_cycle_1_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_cycle_1_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_cycle_1_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_cycle_1_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch23_bi_ort_old
PROVIDE three_e_4_idx_exch23_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch23_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch23_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch23_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
return
end
! ---
subroutine test_4idx()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr, norm
thr = 1d-10
PROVIDE three_e_4_idx_direct_bi_ort_old
PROVIDE three_e_4_idx_direct_bi_ort
accu = 0.d0
norm = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_direct_bi_ort (l,k,j,i)
ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_direct_bi_ort'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
accu += contrib
norm += dabs(ref)
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_direct_bi_ort (%) = ', 100.d0 * accu / norm
! ---
PROVIDE three_e_4_idx_exch13_bi_ort_old
PROVIDE three_e_4_idx_exch13_bi_ort
accu = 0.d0
norm = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch13_bi_ort (l,k,j,i)
ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch13_bi_ort'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
accu += contrib
norm += dabs(ref)
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch13_bi_ort (%) = ', 100.d0 * accu / norm
! ---
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
PROVIDE three_e_4_idx_cycle_1_bi_ort
accu = 0.d0
norm = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_cycle_1_bi_ort (l,k,j,i)
ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_cycle_1_bi_ort'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
accu += contrib
norm += dabs(ref)
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_cycle_1_bi_ort (%) = ', 100.d0 * accu / norm
! ---
PROVIDE three_e_4_idx_exch23_bi_ort_old
PROVIDE three_e_4_idx_exch23_bi_ort
accu = 0.d0
norm = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch23_bi_ort (l,k,j,i)
ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch23_bi_ort'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
accu += contrib
norm += dabs(ref)
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch23_bi_ort (%) = ', 100.d0 * accu / norm
! ---
return
end

0
src/bi_ort_ints/biorthog_mo_for_h.irp.f → plugins/local/bi_ort_ints/biorthog_mo_for_h.irp.f
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1610
plugins/local/bi_ort_ints/no_dressing.irp.f Normal file
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66
plugins/local/bi_ort_ints/no_dressing_energy.irp.f Normal file
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! ---
BEGIN_PROVIDER [double precision, energy_1e_noL_HF]
implicit none
integer :: i
PROVIDE mo_bi_ortho_tc_one_e
energy_1e_noL_HF = 0.d0
do i = 1, elec_beta_num
energy_1e_noL_HF += mo_bi_ortho_tc_one_e(i,i)
enddo
do i = 1, elec_alpha_num
energy_1e_noL_HF += mo_bi_ortho_tc_one_e(i,i)
enddo
print*, "energy_1e_noL_HF = ", energy_1e_noL_HF
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, energy_2e_noL_HF]
implicit none
integer :: i, j
PROVIDE mo_bi_ortho_tc_two_e
energy_2e_noL_HF = 0.d0
! down-down & down-down
do i = 1, elec_beta_num
do j = 1, elec_beta_num
energy_2e_noL_HF += (mo_bi_ortho_tc_two_e(i,j,i,j) - mo_bi_ortho_tc_two_e(j,i,i,j))
enddo
enddo
! down-down & up-up
do i = 1, elec_beta_num
do j = 1, elec_alpha_num
energy_2e_noL_HF += mo_bi_ortho_tc_two_e(i,j,i,j)
enddo
enddo
! up-up & down-down
do i = 1, elec_alpha_num
do j = 1, elec_beta_num
energy_2e_noL_HF += mo_bi_ortho_tc_two_e(i,j,i,j)
enddo
enddo
! up-up & up-up
do i = 1, elec_alpha_num
do j = 1, elec_alpha_num
energy_2e_noL_HF += (mo_bi_ortho_tc_two_e(i,j,i,j) - mo_bi_ortho_tc_two_e(j,i,i,j))
enddo
enddo
! 0.5 x is in the Slater-Condon rules and not in the integrals
energy_2e_noL_HF = 0.5d0 * energy_2e_noL_HF
print*, "energy_2e_noL_HF = ", energy_2e_noL_HF
END_PROVIDER
! ---

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plugins/local/bi_ort_ints/no_dressing_naive.irp.f Normal file
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! ---
BEGIN_PROVIDER [double precision, noL_0e_naive]
implicit none
integer :: ii, jj, kk
integer :: i, j, k
double precision :: sigma_i, sigma_j, sigma_k
double precision :: I_ijk_ijk, I_ijk_kij, I_ijk_jki, I_ijk_jik, I_ijk_kji, I_ijk_ikj
double precision :: t0, t1
double precision, allocatable :: tmp(:)
print*, " Providing noL_0e_naive ..."
call wall_time(t0)
allocate(tmp(elec_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, jj, j, sigma_j, kk, k, sigma_k, &
!$OMP I_ijk_ijk, I_ijk_kij, I_ijk_jki, I_ijk_jik, &
!$OMP I_ijk_kji, I_ijk_ikj) &
!$OMP SHARED (elec_beta_num, elec_num, tmp)
!$OMP DO
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
tmp(ii) = 0.d0
do jj = 1, elec_num
if(jj .le. elec_beta_num) then
j = jj
sigma_j = -1.d0
else
j = jj - elec_beta_num
sigma_j = +1.d0
endif
do kk = 1, elec_num
if(kk .le. elec_beta_num) then
k = kk
sigma_k = -1.d0
else
k = kk - elec_beta_num
sigma_k = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, j, sigma_j, k, sigma_k &
, i, sigma_i, j, sigma_j, k, sigma_k &
, I_ijk_ijk)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, j, sigma_j, k, sigma_k &
, k, sigma_k, i, sigma_i, j, sigma_j &
, I_ijk_kij)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, j, sigma_j, k, sigma_k &
, j, sigma_j, k, sigma_k, i, sigma_i &
, I_ijk_jki)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, j, sigma_j, k, sigma_k &
, j, sigma_j, i, sigma_i, k, sigma_k &
, I_ijk_jik)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, j, sigma_j, k, sigma_k &
, k, sigma_k, j, sigma_j, i, sigma_i &
, I_ijk_kji)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, j, sigma_j, k, sigma_k &
, i, sigma_i, k, sigma_k, j, sigma_j &
, I_ijk_ikj)
tmp(ii) = tmp(ii) + I_ijk_ijk + I_ijk_kij + I_ijk_jki - I_ijk_jik - I_ijk_kji - I_ijk_ikj
! = tmp(ii) + I_ijk_ijk + 2.d0 * I_ijk_kij - 3.d0 * I_ijk_jik
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
noL_0e_naive = -1.d0 * (sum(tmp)) / 6.d0
deallocate(tmp)
call wall_time(t1)
print*, " Wall time for noL_0e_naive (min) = ", (t1 - t0)/60.d0
print*, " noL_0e_naive = ", noL_0e_naive
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_1e_naive, (mo_num, mo_num)]
BEGIN_DOC
!
! < p | H(1) | s > is dressed with noL_1e_naive(p,s)
!
END_DOC
implicit none
integer :: ii, jj
integer :: i, j, p, s
double precision :: sigma_i, sigma_j, sigma_p, sigma_s
double precision :: I_pij_sji, I_pij_sij, I_pij_jis, I_pij_ijs, I_pij_isj, I_pij_jsi
double precision :: t0, t1
print*, " Providing noL_1e_naive ..."
call wall_time(t0)
! ----
! up-up part
sigma_p = +1.d0
sigma_s = +1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, jj, j, sigma_j, &
!$OMP I_pij_sji, I_pij_sij, I_pij_jis, &
!$OMP I_pij_ijs, I_pij_isj, I_pij_jsi ) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_s, noL_1e_naive)
!$OMP DO COLLAPSE (2)
do s = 1, mo_num
do p = 1, mo_num
noL_1e_naive(p,s) = 0.d0
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
do jj = 1, elec_num
if(jj .le. elec_beta_num) then
j = jj
sigma_j = -1.d0
else
j = jj - elec_beta_num
sigma_j = +1d0
endif
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, s, sigma_s, j, sigma_j, i, sigma_i &
, I_pij_sji)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, s, sigma_s, i, sigma_i, j, sigma_j &
, I_pij_sij)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, j, sigma_j, i, sigma_i, s, sigma_s &
, I_pij_jis)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, i, sigma_i, j, sigma_j, s, sigma_s &
, I_pij_ijs)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, i, sigma_i, s, sigma_s, j, sigma_j &
, I_pij_isj)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, j, sigma_j, s, sigma_s, i, sigma_i &
, I_pij_jsi)
! x 0.5 because we consider 0.5 (up + down)
noL_1e_naive(p,s) = noL_1e_naive(p,s) - 0.25d0 * (I_pij_sji - I_pij_sij + I_pij_jis - I_pij_ijs + I_pij_isj - I_pij_jsi)
enddo ! j
enddo ! i
enddo ! s
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
! ----
! down-down part
sigma_p = -1.d0
sigma_s = -1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, jj, j, sigma_j, &
!$OMP I_pij_sji, I_pij_sij, I_pij_jis, &
!$OMP I_pij_ijs, I_pij_isj, I_pij_jsi ) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_s, noL_1e_naive)
!$OMP DO COLLAPSE (2)
do s = 1, mo_num
do p = 1, mo_num
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
do jj = 1, elec_num
if(jj .le. elec_beta_num) then
j = jj
sigma_j = -1.d0
else
j = jj - elec_beta_num
sigma_j = +1d0
endif
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, s, sigma_s, j, sigma_j, i, sigma_i &
, I_pij_sji)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, s, sigma_s, i, sigma_i, j, sigma_j &
, I_pij_sij)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, j, sigma_j, i, sigma_i, s, sigma_s &
, I_pij_jis)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, i, sigma_i, j, sigma_j, s, sigma_s &
, I_pij_ijs)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, i, sigma_i, s, sigma_s, j, sigma_j &
, I_pij_isj)
call give_integrals_3_body_bi_ort_spin( p, sigma_p, i, sigma_i, j, sigma_j &
, j, sigma_j, s, sigma_s, i, sigma_i &
, I_pij_jsi)
! x 0.5 because we consider 0.5 (up + down)
noL_1e_naive(p,s) = noL_1e_naive(p,s) - 0.25d0 * (I_pij_sji - I_pij_sij + I_pij_jis - I_pij_ijs + I_pij_isj - I_pij_jsi)
enddo ! j
enddo ! i
enddo ! s
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
! ---
call wall_time(t1)
print*, " Wall time for noL_1e_naive (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_2e_naive, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! < p q | H(2) | s t > is dressed with noL_2e_naive(p,q,s,t)
!
END_DOC
implicit none
integer :: ii
integer :: i, p, q, s, t
double precision :: sigma_i, sigma_p, sigma_q, sigma_s, sigma_t
double precision :: I_ipq_ist, I_ipq_sit, I_ipq_tsi
double precision :: t0, t1
print*, " Providing noL_2e_naive ..."
call wall_time(t0)
! ----
! up-up & up-up part
sigma_p = +1.d0
sigma_s = +1.d0
sigma_q = +1.d0
sigma_t = +1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, p, q, s, t, &
!$OMP I_ipq_ist, I_ipq_sit, I_ipq_tsi) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_q, sigma_s, sigma_t, &
!$OMP noL_2e_naive)
!$OMP DO COLLAPSE (4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
noL_2e_naive(p,q,s,t) = 0.d0
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, i, sigma_i, s, sigma_s, t, sigma_t &
, I_ipq_ist)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, s, sigma_s, i, sigma_i, t, sigma_t &
, I_ipq_sit)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, t, sigma_t, s, sigma_s, i, sigma_i &
, I_ipq_tsi)
! x 0.25 because we consider 0.25 (up-up + up-down + down-up + down-down)
noL_2e_naive(p,q,s,t) = noL_2e_naive(p,q,s,t) - 0.125d0 * (I_ipq_ist - I_ipq_sit - I_ipq_tsi)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
! ----
! up-up & down-down part
sigma_p = +1.d0
sigma_s = +1.d0
sigma_q = -1.d0
sigma_t = -1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, p, q, s, t, &
!$OMP I_ipq_ist, I_ipq_sit, I_ipq_tsi) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_q, sigma_s, sigma_t, &
!$OMP noL_2e_naive)
!$OMP DO COLLAPSE (4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, i, sigma_i, s, sigma_s, t, sigma_t &
, I_ipq_ist)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, s, sigma_s, i, sigma_i, t, sigma_t &
, I_ipq_sit)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, t, sigma_t, s, sigma_s, i, sigma_i &
, I_ipq_tsi)
! x 0.25 because we consider 0.25 (up-up + up-down + down-up + down-down)
noL_2e_naive(p,q,s,t) = noL_2e_naive(p,q,s,t) - 0.125d0 * (I_ipq_ist - I_ipq_sit - I_ipq_tsi)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
! ----
! down-down & up-up part
sigma_p = -1.d0
sigma_s = -1.d0
sigma_q = +1.d0
sigma_t = +1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, p, q, s, t, &
!$OMP I_ipq_ist, I_ipq_sit, I_ipq_tsi) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_q, sigma_s, sigma_t, &
!$OMP noL_2e_naive)
!$OMP DO COLLAPSE (4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, i, sigma_i, s, sigma_s, t, sigma_t &
, I_ipq_ist)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, s, sigma_s, i, sigma_i, t, sigma_t &
, I_ipq_sit)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, t, sigma_t, s, sigma_s, i, sigma_i &
, I_ipq_tsi)
! x 0.25 because we consider 0.25 (up-up + up-down + down-up + down-down)
noL_2e_naive(p,q,s,t) = noL_2e_naive(p,q,s,t) - 0.125d0 * (I_ipq_ist - I_ipq_sit - I_ipq_tsi)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
! ----
! down-down & down-down part
sigma_p = -1.d0
sigma_s = -1.d0
sigma_q = -1.d0
sigma_t = -1.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ii, i, sigma_i, p, q, s, t, &
!$OMP I_ipq_ist, I_ipq_sit, I_ipq_tsi) &
!$OMP SHARED (mo_num, elec_beta_num, elec_num, &
!$OMP sigma_p, sigma_q, sigma_s, sigma_t, &
!$OMP noL_2e_naive)
!$OMP DO COLLAPSE (4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
do ii = 1, elec_num
if(ii .le. elec_beta_num) then
i = ii
sigma_i = -1.d0
else
i = ii - elec_beta_num
sigma_i = +1.d0
endif
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, i, sigma_i, s, sigma_s, t, sigma_t &
, I_ipq_ist)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, s, sigma_s, i, sigma_i, t, sigma_t &
, I_ipq_sit)
call give_integrals_3_body_bi_ort_spin( i, sigma_i, p, sigma_p, q, sigma_q &
, t, sigma_t, s, sigma_s, i, sigma_i &
, I_ipq_tsi)
! x 0.25 because we consider 0.25 (up-up + up-down + down-up + down-down)
noL_2e_naive(p,q,s,t) = noL_2e_naive(p,q,s,t) - 0.125d0 * (I_ipq_ist - I_ipq_sit - I_ipq_tsi)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
call wall_time(t1)
print*, " Wall time for noL_2e_naive (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---

46
src/bi_ort_ints/one_e_bi_ort.irp.f → plugins/local/bi_ort_ints/one_e_bi_ort.irp.f
View File

@ -6,27 +6,30 @@ BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
implicit none implicit none
integer :: i, j integer :: i, j
ao_one_e_integrals_tc_tot = ao_one_e_integrals ao_one_e_integrals_tc_tot = ao_one_e_integrals
provide j1b_type !provide j1b_type
if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then !if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then
!
! print *, ' do things properly !'
! stop
do i = 1, ao_num ! !do i = 1, ao_num
do j = 1, ao_num ! ! do j = 1, ao_num
ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) & ! ! ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) &
+ j1b_gauss_hermII (j,i) & ! ! + j1b_gauss_hermII (j,i) &
+ j1b_gauss_nonherm(j,i) ) ! ! + j1b_gauss_nonherm(j,i) )
enddo ! ! enddo
enddo ! !enddo
endif !endif
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_one_e, (mo_num, mo_num)] BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_one_e, (mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
@ -38,6 +41,11 @@ BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_one_e, (mo_num, mo_num)]
call ao_to_mo_bi_ortho(ao_one_e_integrals_tc_tot, ao_num, mo_bi_ortho_tc_one_e, mo_num) call ao_to_mo_bi_ortho(ao_one_e_integrals_tc_tot, ao_num, mo_bi_ortho_tc_one_e, mo_num)
if(noL_standard) then
PROVIDE noL_1e
mo_bi_ortho_tc_one_e = mo_bi_ortho_tc_one_e + noL_1e
endif
END_PROVIDER END_PROVIDER
! --- ! ---
@ -45,12 +53,14 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_x , (mo_num,mo_num)] BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_x , (mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_y , (mo_num,mo_num)] &BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_y , (mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_z , (mo_num,mo_num)] &BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_z , (mo_num,mo_num)]
BEGIN_DOC
! array of the integrals of Left MO_i * x Right MO_j BEGIN_DOC
! array of the integrals of Left MO_i * y Right MO_j ! array of the integrals of Left MO_i * x Right MO_j
! array of the integrals of Left MO_i * z Right MO_j ! array of the integrals of Left MO_i * y Right MO_j
END_DOC ! array of the integrals of Left MO_i * z Right MO_j
implicit none END_DOC
implicit none
call ao_to_mo_bi_ortho( & call ao_to_mo_bi_ortho( &
ao_dipole_x, & ao_dipole_x, &

106
src/bi_ort_ints/semi_num_ints_mo.irp.f → plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f
View File

@ -54,7 +54,7 @@ BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_poi
enddo enddo
enddo enddo
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu !FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER END_PROVIDER
@ -110,29 +110,41 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
print *, ' providing int2_grad1_u12_ao_transp ...' print *, ' providing int2_grad1_u12_ao_transp ...'
call wall_time(wall0) call wall_time(wall0)
if(test_cycle_tc)then if(test_cycle_tc) then
do ipoint = 1, n_points_final_grid
do i = 1, ao_num PROVIDE int2_grad1_u12_ao_test
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1) do ipoint = 1, n_points_final_grid
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2) do i = 1, ao_num
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3) do j = 1, ao_num
enddo int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
enddo int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
enddo int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
enddo
enddo
enddo
FREE int2_grad1_u12_ao_test
else else
do ipoint = 1, n_points_final_grid
do i = 1, ao_num PROVIDE int2_grad1_u12_ao
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1) do ipoint = 1, n_points_final_grid
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2) do i = 1, ao_num
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3) do j = 1, ao_num
enddo int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
enddo int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
enddo int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
endif endif
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0 print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
@ -141,12 +153,15 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)] BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
implicit none implicit none
integer :: ipoint integer :: ipoint
double precision :: wall0, wall1 double precision :: wall0, wall1
!print *, ' providing int2_grad1_u12_bimo_transp' PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_ao_transp
!print *, ' providing int2_grad1_u12_bimo_transp'
!call wall_time(wall0)
call wall_time(wall0)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) & !$OMP PRIVATE (ipoint) &
@ -163,25 +178,42 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) !call wall_time(wall1)
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0 !print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
!call print_memory_usage()
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3, mo_num, mo_num )] BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint implicit none
do ipoint = 1, n_points_final_grid integer :: i, j, ipoint
do i = 1, mo_num double precision :: wall0, wall1
do j = 1, mo_num
int2_grad1_u12_bimo_t(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint) !call wall_time(wall0)
int2_grad1_u12_bimo_t(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint) !print *, ' Providing int2_grad1_u12_bimo_t ...'
int2_grad1_u12_bimo_t(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
enddo PROVIDE mo_l_coef mo_r_coef
enddo PROVIDE int2_grad1_u12_bimo_transp
enddo
do ipoint = 1, n_points_final_grid
do i = 1, mo_num
do j = 1, mo_num
int2_grad1_u12_bimo_t(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
int2_grad1_u12_bimo_t(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
int2_grad1_u12_bimo_t(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
enddo
enddo
enddo
FREE int2_grad1_u12_bimo_transp
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
!call print_memory_usage()
END_PROVIDER END_PROVIDER
! --- ! ---
@ -191,6 +223,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3,
implicit none implicit none
integer :: i, j, ipoint integer :: i, j, ipoint
PROVIDE int2_grad1_u12_ao
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 1, ao_num do i = 1, ao_num
do j = 1, ao_num do j = 1, ao_num

40
src/bi_ort_ints/three_body_ijm.irp.f → plugins/local/bi_ort_ints/three_body_ijm.irp.f
View File

@ -17,17 +17,20 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
integer :: i, j, m integer :: i, j, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
three_e_3_idx_direct_bi_ort = 0.d0 three_e_3_idx_direct_bi_ort = 0.d0
print *, ' Providing the three_e_3_idx_direct_bi_ort ...' print *, ' Providing the three_e_3_idx_direct_bi_ort ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) & !$OMP PRIVATE (i,j,m,integral) &
!$OMP SHARED (mo_num,three_e_3_idx_direct_bi_ort) !$OMP SHARED (mo_num,three_e_3_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num do i = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = j, mo_num do m = j, mo_num
@ -36,8 +39,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do i = 1, mo_num do i = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
@ -49,6 +52,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_3_idx_direct_bi_ort', wall1 - wall0 print *, ' wall time for three_e_3_idx_direct_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
@ -76,6 +80,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) & !$OMP PRIVATE (i,j,m,integral) &
@ -102,6 +107,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_3_idx_cycle_1_bi_ort', wall1 - wall0 print *, ' wall time for three_e_3_idx_cycle_1_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
@ -123,12 +129,15 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
integer :: i, j, m integer :: i, j, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_cycle_2_bi_ort = 0.d0 three_e_3_idx_cycle_2_bi_ort = 0.d0
print *, ' Providing the three_e_3_idx_cycle_2_bi_ort ...' print *, ' Providing the three_e_3_idx_cycle_2_bi_ort ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) & !$OMP PRIVATE (i,j,m,integral) &
@ -155,6 +164,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_3_idx_cycle_2_bi_ort', wall1 - wall0 print *, ' wall time for three_e_3_idx_cycle_2_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
@ -176,12 +186,15 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
integer :: i, j, m integer :: i, j, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_exch23_bi_ort = 0.d0 three_e_3_idx_exch23_bi_ort = 0.d0
print*,'Providing the three_e_3_idx_exch23_bi_ort ...' print*,'Providing the three_e_3_idx_exch23_bi_ort ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) & !$OMP PRIVATE (i,j,m,integral) &
@ -208,6 +221,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch23_bi_ort', wall1 - wall0 print *, ' wall time for three_e_3_idx_exch23_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
@ -229,12 +243,15 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
integer :: i,j,m integer :: i,j,m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_exch13_bi_ort = 0.d0 three_e_3_idx_exch13_bi_ort = 0.d0
print *, ' Providing the three_e_3_idx_exch13_bi_ort ...' print *, ' Providing the three_e_3_idx_exch13_bi_ort ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) & !$OMP PRIVATE (i,j,m,integral) &
@ -261,6 +278,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch13_bi_ort', wall1 - wall0 print *, ' wall time for three_e_3_idx_exch13_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
@ -282,12 +300,15 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
integer :: i, j, m integer :: i, j, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_exch12_bi_ort = 0.d0 three_e_3_idx_exch12_bi_ort = 0.d0
print *, ' Providing the three_e_3_idx_exch12_bi_ort ...' print *, ' Providing the three_e_3_idx_exch12_bi_ort ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) & !$OMP PRIVATE (i,j,m,integral) &
@ -306,6 +327,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch12_bi_ort', wall1 - wall0 print *, ' wall time for three_e_3_idx_exch12_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
@ -333,6 +355,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) & !$OMP PRIVATE (i,j,m,integral) &
@ -359,6 +382,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch12_bi_ort_new', wall1 - wall0 print *, ' wall time for three_e_3_idx_exch12_bi_ort_new', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER

231
plugins/local/bi_ort_ints/three_body_ijmk.irp.f Normal file
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@ -0,0 +1,231 @@
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_direct_bi_ort (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch13_bi_ort (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
!
END_DOC
implicit none
integer :: ipoint, i, j, k, m, n
double precision :: wall1, wall0
double precision :: tmp_loc_1, tmp_loc_2
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
double precision, allocatable :: tmp_2d(:,:)
double precision, allocatable :: tmp_aux_1(:,:,:), tmp_aux_2(:,:)
print *, ' Providing the three_e_4_idx_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
! to reduce the number of operations
allocate(tmp_aux_1(n_points_final_grid,4,mo_num))
allocate(tmp_aux_2(n_points_final_grid,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_aux_1, tmp_aux_2)
!$OMP DO
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_aux_1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,4,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n) * final_weight_at_r_vector(ipoint)
tmp_aux_2(ipoint,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! loops approach to break the O(N^4) scaling in memory
call set_multiple_levels_omp(.false.)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (k, i, j, m, n, ipoint, tmp_loc_1, tmp_loc_2, tmp_2d, tmp1, tmp2) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_aux_1, tmp_aux_2, &
!$OMP three_e_4_idx_direct_bi_ort, three_e_4_idx_exch13_bi_ort, &
!$OMP three_e_4_idx_exch23_bi_ort, three_e_4_idx_cycle_1_bi_ort)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp1(n_points_final_grid,4,mo_num))
allocate(tmp2(n_points_final_grid,4,mo_num))
!$OMP DO
do k = 1, mo_num
! ---
do i = 1, mo_num
! ---
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)
tmp_loc_2 = tmp_aux_2(ipoint,n)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,i) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,i) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,i) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,n) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,n) * int2_grad1_u12_bimo_t(ipoint,3,k,i)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp_aux_1(1,1,1), 4*n_points_final_grid, tmp1(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_2d(m,j)
enddo
enddo
! ---
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n)
tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n)
tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n)
tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n)
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
! ---
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp_aux_1(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_2d(m,j)
enddo
enddo
! ---
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_cycle_1_bi_ort(m,i,k,j) = -tmp_2d(m,j)
enddo
enddo
! ---
enddo ! i
! ---
do j = 1, mo_num
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,n)
tmp_loc_2 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,j)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,j,n) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,j,n) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,j,n) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * int2_grad1_u12_bimo_t(ipoint,1,j,n) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,j) * int2_grad1_u12_bimo_t(ipoint,2,j,n) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,j) * int2_grad1_u12_bimo_t(ipoint,3,j,n)
tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n)
tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n)
tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n)
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do i = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch23_bi_ort(m,j,k,i) = -tmp_2d(m,i)
enddo
enddo
enddo ! j
! ---
enddo !k
!$OMP END DO
deallocate(tmp_2d)
deallocate(tmp1)
deallocate(tmp2)
!$OMP END PARALLEL
deallocate(tmp_aux_1)
deallocate(tmp_aux_2)
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---

486
plugins/local/bi_ort_ints/three_body_ijmk_n4.irp.f Normal file
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@ -0,0 +1,486 @@
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l, m
double precision :: wall1, wall0
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:)
double precision, allocatable :: tmp_4d(:,:,:,:)
double precision, allocatable :: tmp4(:,:,:)
double precision, allocatable :: tmp5(:,:)
double precision, allocatable :: tmp_3d(:,:,:)
print *, ' Providing the O(N^4) three_e_4_idx_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp2(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1, tmp2, tmp3)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l)
tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l)
tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = -tmp_4d(m,i,j,k)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp2)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp3(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp3)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp_4d)
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp5(n_points_final_grid,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, &
!$OMP tmp5)
!$OMP DO
do i = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(tmp4(n_points_final_grid,mo_num,mo_num))
do m = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, m, &
!$OMP int2_grad1_u12_bimo_t, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 &
, tmp5(1,1), n_points_final_grid, tmp4(1,1,1), n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, k, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, m, &
!$OMP mos_l_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do k = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) &
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) &
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
, tmp4(1,1,1), n_points_final_grid, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo
deallocate(tmp5)
deallocate(tmp_3d)
do i = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (m, j, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, i, &
!$OMP mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do j = 1, mo_num
do m = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
, tmp4(1,1,1), n_points_final_grid, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num)
enddo
deallocate(tmp4)
! !$OMP PARALLEL DO PRIVATE(i,j,k,m)
! do i = 1, mo_num
! do k = 1, mo_num
! do j = 1, mo_num
! do m = 1, mo_num
! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
! enddo
! enddo
! enddo
! enddo
! !$OMP END PARALLEL DO
call wall_time(wall1)
print *, ' wall time for O(N^4) three_e_4_idx_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
!
END_DOC
implicit none
integer :: i, j, k, l, m, ipoint
double precision :: wall1, wall0
double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:)
double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:)
print *, ' Providing the O(N^4) three_e_4_idx_exch23_bi_ort_n4 ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
allocate(tmp5(n_points_final_grid,mo_num,mo_num))
allocate(tmp6(n_points_final_grid,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp5, tmp6)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l)
tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 &
, tmp5(1,1,1), n_points_final_grid, tmp6(1,1,1), n_points_final_grid &
, 0.d0, three_e_4_idx_exch23_bi_ort_n4(1,1,1,1), mo_num*mo_num)
deallocate(tmp5)
deallocate(tmp6)
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp_4d)
call wall_time(wall1)
print *, ' wall time for O(N^4) three_e_4_idx_exch23_bi_ort_n4', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---

102
src/bi_ort_ints/three_body_ijmk.irp.f → plugins/local/bi_ort_ints/three_body_ijmk_old.irp.f
View File

@ -1,13 +1,13 @@
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_4_idx_direct_bi_ort(m,j,k,i) = <mjk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_direct_bi_ort_old(m,j,k,i) = <mjk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -17,8 +17,8 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
integer :: i, j, k, m integer :: i, j, k, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_4_idx_direct_bi_ort = 0.d0 three_e_4_idx_direct_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_direct_bi_ort ...' print *, ' Providing the three_e_4_idx_direct_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
@ -26,14 +26,14 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) & !$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort) !$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, m, j, i, integral) call give_integrals_3_body_bi_ort(m, j, k, m, j, i, integral)
three_e_4_idx_direct_bi_ort(m,j,k,i) = -1.d0 * integral three_e_4_idx_direct_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -42,19 +42,20 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_4_idx_direct_bi_ort', wall1 - wall0 print *, ' wall time for three_e_4_idx_direct_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = <mjk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_cycle_1_bi_ort_old(m,j,k,i) = <mjk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -64,8 +65,8 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
integer :: i, j, k, m integer :: i, j, k, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_4_idx_cycle_1_bi_ort = 0.d0 three_e_4_idx_cycle_1_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_cycle_1_bi_ort ...' print *, ' Providing the three_e_4_idx_cycle_1_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
@ -73,14 +74,14 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) & !$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort) !$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, j, i, m, integral) call give_integrals_3_body_bi_ort(m, j, k, j, i, m, integral)
three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = -1.d0 * integral three_e_4_idx_cycle_1_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -89,19 +90,20 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_4_idx_cycle_1_bi_ort', wall1 - wall0 print *, ' wall time for three_e_4_idx_cycle_1_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
! -- ! --
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = <mjk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_cycle_2_bi_ort_old(m,j,k,i) = <mjk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -111,8 +113,8 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
integer :: i, j, k, m integer :: i, j, k, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_4_idx_cycle_2_bi_ort = 0.d0 three_e_4_idx_cycle_2_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_cycle_2_bi_ort ...' print *, ' Providing the three_e_4_idx_cycle_2_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
@ -120,14 +122,14 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) & !$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort) !$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, i, m, j, integral) call give_integrals_3_body_bi_ort(m, j, k, i, m, j, integral)
three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = -1.d0 * integral three_e_4_idx_cycle_2_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -136,19 +138,20 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_4_idx_cycle_2_bi_ort', wall1 - wall0 print *, ' wall time for three_e_4_idx_cycle_2_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_4_idx_exch23_bi_ort(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_exch23_bi_ort_old(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -158,8 +161,8 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
integer :: i, j, k, m integer :: i, j, k, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_4_idx_exch23_bi_ort = 0.d0 three_e_4_idx_exch23_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_exch23_bi_ort ...' print *, ' Providing the three_e_4_idx_exch23_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
@ -167,14 +170,14 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) & !$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort) !$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, j, m, i, integral) call give_integrals_3_body_bi_ort(m, j, k, j, m, i, integral)
three_e_4_idx_exch23_bi_ort(m,j,k,i) = -1.d0 * integral three_e_4_idx_exch23_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -183,19 +186,20 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0 print *, ' wall time for three_e_4_idx_exch23_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_4_idx_exch13_bi_ort(m,j,k,i) = <mjk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_exch13_bi_ort_old(m,j,k,i) = <mjk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
END_DOC END_DOC
@ -204,8 +208,8 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
integer :: i, j, k, m integer :: i, j, k, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_4_idx_exch13_bi_ort = 0.d0 three_e_4_idx_exch13_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_exch13_bi_ort ...' print *, ' Providing the three_e_4_idx_exch13_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
@ -213,14 +217,14 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) & !$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort) !$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, i, j, m, integral) call give_integrals_3_body_bi_ort(m, j, k, i, j, m, integral)
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -1.d0 * integral three_e_4_idx_exch13_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -229,19 +233,20 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch13_bi_ort', wall1 - wall0 print *, ' wall time for three_e_4_idx_exch13_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_4_idx_exch12_bi_ort(m,j,k,i) = <mjk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_exch12_bi_ort_old(m,j,k,i) = <mjk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -251,8 +256,8 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
integer :: i, j, k, m integer :: i, j, k, m
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_4_idx_exch12_bi_ort = 0.d0 three_e_4_idx_exch12_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_exch12_bi_ort ...' print *, ' Providing the three_e_4_idx_exch12_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
@ -260,14 +265,14 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) & !$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort) !$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, m, i, j, integral) call give_integrals_3_body_bi_ort(m, j, k, m, i, j, integral)
three_e_4_idx_exch12_bi_ort(m,j,k,i) = -1.d0 * integral three_e_4_idx_exch12_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -276,7 +281,8 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch12_bi_ort', wall1 - wall0 print *, ' wall time for three_e_4_idx_exch12_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER END_PROVIDER

245
plugins/local/bi_ort_ints/three_body_ijmkl.irp.f Normal file
View File

@ -0,0 +1,245 @@
! ---
double precision function three_e_5_idx_exch12_bi_ort(m,l,i,k,j) result(integral)
implicit none
integer, intent(in) :: m,l,j,k,i
integral = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
end
BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> :: : notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: wall1, wall0
integer :: ipoint
double precision, allocatable :: grad_mli(:,:), orb_mat(:,:,:)
double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:)
double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:)
double precision, allocatable :: tmp_mat(:,:,:)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
call print_memory_usage
print *, ' Providing the three_e_5_idx_bi_ort ...'
call wall_time(wall0)
three_e_5_idx_direct_bi_ort (:,:,:,:,:) = 0.d0
three_e_5_idx_cycle_1_bi_ort(:,:,:,:,:) = 0.d0
three_e_5_idx_cycle_2_bi_ort(:,:,:,:,:) = 0.d0
three_e_5_idx_exch23_bi_ort (:,:,:,:,:) = 0.d0
three_e_5_idx_exch13_bi_ort (:,:,:,:,:) = 0.d0
call print_memory_usage
allocate(tmp_mat(mo_num,mo_num,mo_num))
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
orb_mat(ipoint,l,i) = final_weight_at_r_vector(ipoint) &
* mos_l_in_r_array_transp(ipoint,l) &
* mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
tmp_mat = 0.d0
call print_memory_usage
do m = 1, mo_num
allocate(grad_mli(n_points_final_grid,mo_num))
do i=1,mo_num
!$OMP PARALLEL DO PRIVATE (l,ipoint)
do l=1,mo_num
do ipoint=1, n_points_final_grid
grad_mli(ipoint,l) = &
int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) +&
int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) +&
int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0,&
orb_mat, n_points_final_grid, &
grad_mli, n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL PRIVATE(j,k,l)
!$OMP DO
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do j = 1, mo_num
do l = 1, mo_num
do k = 1, mo_num
three_e_5_idx_direct_bi_ort(m,k,i,l,j) = three_e_5_idx_direct_bi_ort(m,k,i,l,j) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
enddo
deallocate(grad_mli)
allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
enddo
enddo
enddo
!$OMP END PARALLEL DO
allocate(rm_grad_ik(n_points_final_grid,3,mo_num))
allocate(rk_grad_im(n_points_final_grid,3,mo_num))
do i=1,mo_num
!$OMP PARALLEL DO PRIVATE (l,ipoint)
do l=1,mo_num
do ipoint=1, n_points_final_grid
rm_grad_ik(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
rm_grad_ik(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
rm_grad_ik(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
rk_grad_im(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
rk_grad_im(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
rk_grad_im(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lm_grad_ik, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lm_grad_ik, 3*n_points_final_grid, &
rk_grad_im, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,k,j)
three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,j,l)
three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,l,j)
three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lk_grad_mi, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(k,j,l)
three_e_5_idx_cycle_2_bi_ort(m,l,i,k,j) = three_e_5_idx_cycle_2_bi_ort(m,l,i,k,j) - tmp_mat(l,j,k)
three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(l,j,k)
three_e_5_idx_exch13_bi_ort (m,l,i,k,j) = three_e_5_idx_exch13_bi_ort (m,l,i,k,j) - tmp_mat(k,j,l)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lk_grad_mi, 3*n_points_final_grid, &
rk_grad_im, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,j,k)
three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,l,j)
three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,j,l)
three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,k,j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo
deallocate(rm_grad_ik)
deallocate(rk_grad_im)
deallocate(lk_grad_mi)
deallocate(lm_grad_ik)
enddo
deallocate(tmp_mat)
deallocate(orb_mat)
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER

127
src/bi_ort_ints/three_body_ijmkl.irp.f → plugins/local/bi_ort_ints/three_body_ijmkl_old.irp.f
View File

@ -1,13 +1,13 @@
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
END_DOC END_DOC
@ -16,24 +16,24 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
integer :: i, j, k, m, l integer :: i, j, k, m, l
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_5_idx_direct_bi_ort = 0.d0 three_e_5_idx_direct_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_direct_bi_ort ...' print *, ' Providing the three_e_5_idx_direct_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort) !$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, m, j, i, integral) call give_integrals_3_body_bi_ort(m, l, k, m, j, i, integral)
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = -1.d0 * integral three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -43,19 +43,19 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0 print *, ' wall time for three_e_5_idx_direct_bi_ort_old', wall1 - wall0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = <mlk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i) = <mlk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -65,24 +65,24 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num
integer :: i, j, k, m, l integer :: i, j, k, m, l
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_5_idx_cycle_1_bi_ort = 0.d0 three_e_5_idx_cycle_1_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_cycle_1_bi_ort ...' print *, ' Providing the three_e_5_idx_cycle_1_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort) !$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral) call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral)
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -1.d0 * integral three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -92,19 +92,19 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0 print *, ' wall time for three_e_5_idx_cycle_1_bi_ort_old', wall1 - wall0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = <mlk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i) = <mlk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -114,24 +114,24 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num
integer :: i, j, k, m, l integer :: i, j, k, m, l
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_5_idx_cycle_2_bi_ort = 0.d0 three_e_5_idx_cycle_2_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_cycle_2_bi_ort ...' print *, ' Providing the three_e_5_idx_cycle_2_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort) !$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral) call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral)
three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -1.d0 * integral three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -141,19 +141,19 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0 print *, ' wall time for three_e_5_idx_cycle_2_bi_ort_old', wall1 - wall0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -163,24 +163,24 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num,
integer :: i, j, k, m, l integer :: i, j, k, m, l
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_5_idx_exch23_bi_ort = 0.d0 three_e_5_idx_exch23_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_exch23_bi_ort ...' print *, ' Providing the three_e_5_idx_exch23_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort) !$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral) call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral)
three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = -1.d0 * integral three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -190,19 +190,19 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0 print *, ' wall time for three_e_5_idx_exch23_bi_ort_old', wall1 - wall0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = <mlk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i) = <mlk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -212,24 +212,24 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
integer :: i, j, k, m, l integer :: i, j, k, m, l
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_5_idx_exch13_bi_ort = 0.d0 three_e_5_idx_exch13_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_exch13_bi_ort ...' print *, ' Providing the three_e_5_idx_exch13_bi_ort_old ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort) !$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral) call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral)
three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = -1.d0 * integral three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -239,19 +239,19 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0 print *, ' wall time for three_e_5_idx_exch13_bi_ort_old', wall1 - wall0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
! !
! three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = <mlk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = <mlk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
! !
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! !
@ -261,24 +261,25 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
integer :: i, j, k, m, l integer :: i, j, k, m, l
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
three_e_5_idx_exch12_bi_ort = 0.d0
print *, ' Providing the three_e_5_idx_exch12_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
three_e_5_idx_exch12_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_exch12_bi_ort_old ...'
call wall_time(wall0)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort) !$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num do i = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral) call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral)
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = -1.d0 * integral three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -288,9 +289,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch12_bi_ort', wall1 - wall0 print *, ' wall time for three_e_5_idx_exch12_bi_ort_old', wall1 - wall0
END_PROVIDER END_PROVIDER
! ---

153
src/bi_ort_ints/three_body_ints_bi_ort.irp.f → plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f
View File

@ -4,7 +4,7 @@
BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! matrix element of the -L three-body operator ! matrix element of the -L three-body operator
! !
! notice the -1 sign: in this way three_body_ints_bi_ort can be directly used to compute Slater rules :) ! notice the -1 sign: in this way three_body_ints_bi_ort can be directly used to compute Slater rules :)
END_DOC END_DOC
@ -12,7 +12,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
implicit none implicit none
integer :: i, j, k, l, m, n integer :: i, j, k, l, m, n
double precision :: integral, wall1, wall0 double precision :: integral, wall1, wall0
character*(128) :: name_file character*(128) :: name_file
three_body_ints_bi_ort = 0.d0 three_body_ints_bi_ort = 0.d0
print *, ' Providing the three_body_ints_bi_ort ...' print *, ' Providing the three_body_ints_bi_ort ...'
@ -27,12 +27,15 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
! call read_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file) ! call read_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
! else ! else
!provide x_W_ki_bi_ortho_erf_rk !provide x_W_ki_bi_ortho_erf_rk
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
provide int2_grad1_u12_ao_transp final_grid_points int2_grad1_u12_bimo_t
provide mo_l_coef mo_r_coef mos_l_in_r_array_transp mos_r_in_r_array_transp n_points_final_grid
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,n,integral) & !$OMP PRIVATE (i,j,k,l,m,n,integral) &
!$OMP SHARED (mo_num,three_body_ints_bi_ort) !$OMP SHARED (mo_num,three_body_ints_bi_ort)
!$OMP DO SCHEDULE (dynamic) !$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num do i = 1, mo_num
@ -43,7 +46,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
do n = 1, mo_num do n = 1, mo_num
call give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral) call give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
three_body_ints_bi_ort(n,l,k,m,j,i) = -1.d0 * integral three_body_ints_bi_ort(n,l,k,m,j,i) = -1.d0 * integral
enddo enddo
enddo enddo
enddo enddo
@ -57,13 +60,70 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_body_ints_bi_ort', wall1 - wall0 print *, ' wall time for three_body_ints_bi_ort', wall1 - wall0
call print_memory_usage()
! if(write_three_body_ints_bi_ort)then ! if(write_three_body_ints_bi_ort)then
! print*,'Writing three_body_ints_bi_ort on disk ...' ! print*,'Writing three_body_ints_bi_ort on disk ...'
! call write_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file) ! call write_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
! call ezfio_set_three_body_ints_bi_ort_io_three_body_ints_bi_ort("Read") ! call ezfio_set_three_body_ints_bi_ort_io_three_body_ints_bi_ort("Read")
! endif ! endif
END_PROVIDER END_PROVIDER
! ---
subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k &
, m, sigma_m, j, sigma_j, i, sigma_i &
, integral)
BEGIN_DOC
!
! < n l k | L | m j i > with a BI-ORTHONORMAL SPIN-ORBITALS
!
! /!\ L is defined without the 1/6 factor
!
END_DOC
implicit none
integer, intent(in) :: n, l, k, m, j, i
double precision, intent(in) :: sigma_n, sigma_l, sigma_k, sigma_m, sigma_j, sigma_i
double precision, intent(out) :: integral
integer :: ipoint
double precision :: weight, tmp
logical, external :: is_same_spin
integral = 0.d0
if( is_same_spin(sigma_n, sigma_m) .and. &
is_same_spin(sigma_l, sigma_j) .and. &
is_same_spin(sigma_k, sigma_i) ) then
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_t
do ipoint = 1, n_points_final_grid
tmp = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
tmp = tmp + mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
tmp = tmp + mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
integral = integral + tmp * final_weight_at_r_vector(ipoint)
enddo
endif
return
end subroutine give_integrals_3_body_bi_ort_spin
! --- ! ---
@ -71,7 +131,9 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
BEGIN_DOC BEGIN_DOC
! !
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS ! < n l k | L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
! /!\ L is defined without the 1/6 factor
! !
END_DOC END_DOC
@ -79,25 +141,31 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
integer, intent(in) :: n, l, k, m, j, i integer, intent(in) :: n, l, k, m, j, i
double precision, intent(out) :: integral double precision, intent(out) :: integral
integer :: ipoint integer :: ipoint
double precision :: weight double precision :: weight, tmp
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_t
integral = 0.d0 integral = 0.d0
! (n, l, k, m, j, i)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) & tmp = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) & * ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) & + int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) ) + int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) & tmp = tmp + mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) & * ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) ) + int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) & tmp = tmp + mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) & * ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) ) + int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
integral = integral + tmp * final_weight_at_r_vector(ipoint)
enddo enddo
end subroutine give_integrals_3_body_bi_ort end subroutine give_integrals_3_body_bi_ort
@ -108,7 +176,9 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
BEGIN_DOC BEGIN_DOC
! !
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS ! < n l k | L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
! /!\ L is defined without the 1/6 factor
! !
END_DOC END_DOC
@ -120,41 +190,12 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
integral = 0.d0 integral = 0.d0
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint) weight = final_weight_at_r_vector(ipoint)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,l,j) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,3,l,j) )
! integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,3,k,i) )
! integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,1,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,2,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,3,k,i) )
! integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! * ( int2_grad1_u12_bimo(1,n,m,ipoint) * int2_grad1_u12_bimo(1,l,j,ipoint) &
! + int2_grad1_u12_bimo(2,n,m,ipoint) * int2_grad1_u12_bimo(2,l,j,ipoint) &
! + int2_grad1_u12_bimo(3,n,m,ipoint) * int2_grad1_u12_bimo(3,l,j,ipoint) )
! integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
! * ( int2_grad1_u12_bimo(1,n,m,ipoint) * int2_grad1_u12_bimo(1,k,i,ipoint) &
! + int2_grad1_u12_bimo(2,n,m,ipoint) * int2_grad1_u12_bimo(2,k,i,ipoint) &
! + int2_grad1_u12_bimo(3,n,m,ipoint) * int2_grad1_u12_bimo(3,k,i,ipoint) )
! integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
! * ( int2_grad1_u12_bimo(1,l,j,ipoint) * int2_grad1_u12_bimo(1,k,i,ipoint) &
! + int2_grad1_u12_bimo(2,l,j,ipoint) * int2_grad1_u12_bimo(2,k,i,ipoint) &
! + int2_grad1_u12_bimo(3,l,j,ipoint) * int2_grad1_u12_bimo(3,k,i,ipoint) )
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(l,j,1,ipoint) & * ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(l,j,1,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(l,j,2,ipoint) & + int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(l,j,2,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(l,j,3,ipoint) ) + int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(l,j,3,ipoint) )
integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) & integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(k,i,1,ipoint) & * ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(k,i,1,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(k,i,2,ipoint) & + int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(k,i,2,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(k,i,3,ipoint) ) + int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(k,i,3,ipoint) )
@ -173,7 +214,9 @@ subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
BEGIN_DOC BEGIN_DOC
! !
! < n l k | -L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS ! < n l k | L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS
!
! /!\ L is defined without the 1/6 factor
! !
END_DOC END_DOC
@ -185,13 +228,13 @@ subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
integral = 0.d0 integral = 0.d0
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint) weight = final_weight_at_r_vector(ipoint)
integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) & integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,l,j) & * ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,l,j) &
+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,l,j) & + int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,l,j) &
+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,l,j) ) + int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,l,j) )
integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) & integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,k,i) & * ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,k,i) & + int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,k,i) ) + int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,k,i) )

257
src/bi_ort_ints/total_twoe_pot.irp.f → plugins/local/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -20,6 +20,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_vartc_tot, (ao_num, ao_num, ao_num, a
enddo enddo
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_num) ] BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_num) ]
@ -40,23 +41,11 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
provide j1b_type provide j1b_type
if(j1b_type .eq. 3) then if(j1b_type .eq. 0) then
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_two_e_tc_tot(k,i,l,j) = ao_tc_int_chemist(k,i,l,j)
!write(222,*) ao_two_e_tc_tot(k,i,l,j)
enddo
enddo
enddo
enddo
else
PROVIDE ao_tc_sym_two_e_pot_in_map PROVIDE ao_tc_sym_two_e_pot_in_map
!!! TODO :: OPENMP
do j = 1, ao_num do j = 1, ao_num
do l = 1, ao_num do l = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
@ -76,6 +65,23 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
enddo enddo
enddo enddo
else
PROVIDE ao_tc_int_chemist
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_two_e_tc_tot(k,i,l,j) = ao_tc_int_chemist(k,i,l,j)
!write(222,*) ao_two_e_tc_tot(k,i,l,j)
enddo
enddo
enddo
enddo
FREE ao_tc_int_chemist
endif endif
END_PROVIDER END_PROVIDER
@ -124,69 +130,99 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
implicit none implicit none
integer :: i, j, k, l, m, n, p, q integer :: i, j, k, l, m, n, p, q
double precision, allocatable :: mo_tmp_1(:,:,:,:), mo_tmp_2(:,:,:,:) double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
allocate(mo_tmp_1(mo_num,ao_num,ao_num,ao_num)) PROVIDE mo_r_coef mo_l_coef
mo_tmp_1 = 0.d0
do m = 1, ao_num allocate(a2(ao_num,ao_num,ao_num,mo_num))
do p = 1, ao_num
do n = 1, ao_num
do q = 1, ao_num
do k = 1, mo_num
! (k n|p m) = sum_q c_qk * (q n|p m)
mo_tmp_1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
enddo
enddo
enddo
enddo
enddo
allocate(mo_tmp_2(mo_num,mo_num,ao_num,ao_num)) call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
mo_tmp_2 = 0.d0 , ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
do m = 1, ao_num allocate(a1(ao_num,ao_num,mo_num,mo_num))
do p = 1, ao_num
do n = 1, ao_num
do i = 1, mo_num
do k = 1, mo_num
! (k i|p m) = sum_n c_ni * (k n|p m)
mo_tmp_2(k,i,p,m) += mo_r_coef_transp(i,n) * mo_tmp_1(k,n,p,m)
enddo
enddo
enddo
enddo
enddo
deallocate(mo_tmp_1)
allocate(mo_tmp_1(mo_num,mo_num,mo_num,ao_num)) call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
mo_tmp_1 = 0.d0 , a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
do m = 1, ao_num , 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
do p = 1, ao_num
do l = 1, mo_num
do i = 1, mo_num
do k = 1, mo_num
mo_tmp_1(k,i,l,m) += mo_l_coef_transp(l,p) * mo_tmp_2(k,i,p,m)
enddo
enddo
enddo
enddo
enddo
deallocate(mo_tmp_2)
mo_bi_ortho_tc_two_e_chemist = 0.d0 deallocate(a2)
do m = 1, ao_num allocate(a2(ao_num,mo_num,mo_num,mo_num))
do j = 1, mo_num
do l = 1, mo_num call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
do i = 1, mo_num , a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
do k = 1, mo_num , 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * mo_tmp_1(k,i,l,m)
enddo deallocate(a1)
enddo
enddo call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
enddo , a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
enddo , 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
deallocate(mo_tmp_1)
deallocate(a2)
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
!a1 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do n = 1, ao_num
! do q = 1, ao_num
! do k = 1, mo_num
! ! (k n|p m) = sum_q c_qk * (q n|p m)
! a1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!allocate(a2(mo_num,mo_num,ao_num,ao_num))
!a2 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do n = 1, ao_num
! do i = 1, mo_num
! do k = 1, mo_num
! ! (k i|p m) = sum_n c_ni * (k n|p m)
! a2(k,i,p,m) += mo_r_coef_transp(i,n) * a1(k,n,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a1)
!allocate(a1(mo_num,mo_num,mo_num,ao_num))
!a1 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do l = 1, mo_num
! do i = 1, mo_num
! do k = 1, mo_num
! a1(k,i,l,m) += mo_l_coef_transp(l,p) * a2(k,i,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a2)
!mo_bi_ortho_tc_two_e_chemist = 0.d0
!do m = 1, ao_num
! do j = 1, mo_num
! do l = 1, mo_num
! do i = 1, mo_num
! do k = 1, mo_num
! mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * a1(k,i,l,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a1)
END_PROVIDER END_PROVIDER
@ -205,6 +241,8 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
implicit none implicit none
integer :: i, j, k, l integer :: i, j, k, l
PROVIDE mo_bi_ortho_tc_two_e_chemist
do j = 1, mo_num do j = 1, mo_num
do i = 1, mo_num do i = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
@ -216,56 +254,71 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
enddo enddo
enddo enddo
FREE mo_bi_ortho_tc_two_e_chemist
if(noL_standard) then
PROVIDE noL_2e
! x 2 because of the Slater-Condon rules convention
mo_bi_ortho_tc_two_e = mo_bi_ortho_tc_two_e + 2.d0 * noL_2e
FREE noL_2e
endif
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num) ] BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num) ] &BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num)]
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num) ] &BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num)]
implicit none
BEGIN_DOC BEGIN_DOC
! mo_bi_ortho_tc_two_e_jj(i,j) = J_ij = <ji|W-K|ji> !
! mo_bi_ortho_tc_two_e_jj (i,j) = J_ij = <ji|W-K|ji>
! mo_bi_ortho_tc_two_e_jj_exchange(i,j) = K_ij = <ij|W-K|ji> ! mo_bi_ortho_tc_two_e_jj_exchange(i,j) = K_ij = <ij|W-K|ji>
! mo_bi_ortho_tc_two_e_jj_anti(i,j) = J_ij - K_ij ! mo_bi_ortho_tc_two_e_jj_anti (i,j) = J_ij - K_ij
!
END_DOC END_DOC
integer :: i,j implicit none
double precision :: get_two_e_integral integer :: i, j
mo_bi_ortho_tc_two_e_jj = 0.d0 mo_bi_ortho_tc_two_e_jj = 0.d0
mo_bi_ortho_tc_two_e_jj_exchange = 0.d0 mo_bi_ortho_tc_two_e_jj_exchange = 0.d0
do i=1,mo_num do i = 1, mo_num
do j=1,mo_num do j = 1, mo_num
mo_bi_ortho_tc_two_e_jj(i,j) = mo_bi_ortho_tc_two_e(j,i,j,i) mo_bi_ortho_tc_two_e_jj (i,j) = mo_bi_ortho_tc_two_e(j,i,j,i)
mo_bi_ortho_tc_two_e_jj_exchange(i,j) = mo_bi_ortho_tc_two_e(i,j,j,i) mo_bi_ortho_tc_two_e_jj_exchange(i,j) = mo_bi_ortho_tc_two_e(i,j,j,i)
mo_bi_ortho_tc_two_e_jj_anti(i,j) = mo_bi_ortho_tc_two_e_jj(i,j) - mo_bi_ortho_tc_two_e_jj_exchange(i,j) mo_bi_ortho_tc_two_e_jj_anti (i,j) = mo_bi_ortho_tc_two_e_jj(i,j) - mo_bi_ortho_tc_two_e_jj_exchange(i,j)
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals, (mo_num,mo_num, mo_num)] ! ---
&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals,(mo_num,mo_num, mo_num)]
implicit none
BEGIN_DOC
! tc_2e_3idx_coulomb_integrals(j,k,i) = <jk|ji>
!
! tc_2e_3idx_exchange_integrals(j,k,i) = <kj|ji>
END_DOC
integer :: i,j,k,l
double precision :: get_two_e_integral
double precision :: integral
do i = 1, mo_num BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals , (mo_num,mo_num,mo_num)]
do k = 1, mo_num &BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals, (mo_num,mo_num,mo_num)]
do j = 1, mo_num
tc_2e_3idx_coulomb_integrals(j, k,i) = mo_bi_ortho_tc_two_e(j ,k ,j ,i ) BEGIN_DOC
tc_2e_3idx_exchange_integrals(j,k,i) = mo_bi_ortho_tc_two_e(k ,j ,j ,i ) ! tc_2e_3idx_coulomb_integrals (j,k,i) = <jk|ji>
enddo ! tc_2e_3idx_exchange_integrals(j,k,i) = <kj|ji>
END_DOC
implicit none
integer :: i, j, k
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
tc_2e_3idx_coulomb_integrals(j, k,i) = mo_bi_ortho_tc_two_e(j ,k ,j ,i )
tc_2e_3idx_exchange_integrals(j,k,i) = mo_bi_ortho_tc_two_e(k ,j ,j ,i )
enddo
enddo
enddo enddo
enddo
END_PROVIDER END_PROVIDER
! ---

0
src/bi_ortho_mos/EZFIO.cfg → plugins/local/bi_ortho_mos/EZFIO.cfg
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