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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2023-01-31 16:24:00 +01:00
commit 030dc9acf6
113 changed files with 11625 additions and 1655 deletions
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68
config/cray_gfortran.cfg Normal file
View File

@ -0,0 +1,68 @@
# On LUMI
#
# export SPACK_USER_PREFIX=$HOME/spack
# module swap PrgEnv-cray/8.3.3 PrgEnv-gnu/8.3.3
# module load spack/22.08
# module load openblas/0.3.17-gcc-omp-xi
# 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 . -mavx -g -fPIC
LAPACK_LIB : -L/appl/lumi/spack/22.08/0.18.1/opt/spack/openblas-0.3.17-xinceno/lib -lopenblas
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 -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

0
config/cray.cfg → config/cray_intel.cfg
View File

4
config/gfortran.cfg
View File

@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags

65
config/gfortran_armpl.cfg Normal file
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@ -0,0 +1,65 @@
# Common flags
##############
# module load arm
# module load gnu
# module load acfl
#
# -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 -g -ffree-line-length-none -I . -fPIC -march=native
LAPACK_LIB : -larmpl_lp64
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -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
# 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 -march=native -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

62
config/gfortran_openblas.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 -g -ffree-line-length-none -I . -fPIC -march=native
LAPACK_LIB : -lopenblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -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
# 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 -march=native -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

66
config/ifort_2019_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 -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -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
####################
#
# -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

30
configure vendored
View File

@ -16,6 +16,25 @@ export CC=gcc
git submodule init
git submodule update
# Update ARM or x86 dependencies
ARCHITECTURE=$(uname -m)
cd ${QP_ROOT}/external/qp2-dependencies
echo "Architecture: $ARCHITECTURE"
case $ARCHITECTURE in
aarch64)
git checkout arm64
;;
x86_64)
git checkout x86
;;
*)
echo "Unknown architecture. Using x86_64."
git checkout x86
;;
esac
cd ${QP_ROOT}
function help()
{
cat <<EOF
@ -99,7 +118,7 @@ PACKAGES=$(echo $PACKAGES | xargs)
echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
source quantum_package.rc
source ${QP_ROOT}/quantum_package.rc
@ -235,10 +254,9 @@ EOF
execute <<EOF
source "${QP_ROOT}"/quantum_package.rc
cd "${QP_ROOT}"/external/
tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
echo "" | ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
./ocaml-bundle/configure.sh "${QP_ROOT}"
echo "" | ./ocaml-bundle/compile.sh "${QP_ROOT}"
tar --gunzip --extract --file qp2-dependencies/opampack.tar.gz
cd "${QP_ROOT}"/external/opampack
./install.sh
EOF
elif [[ ${PACKAGE} = bse ]] ; then
@ -293,7 +311,7 @@ EOF
done
source quantum_package.rc
source ${QP_ROOT}/quantum_package.rc
NINJA=$(find_exe ninja)
if [[ ${NINJA} = $(not_found) ]] ; then

264
data/basis/cc-pcvdz
View File

@ -991,4 +991,266 @@ D 1
1 1.3743000 1.0000000
D 1
1 0.0537000 1.00000000
$END
COPPER
S 20
1 5.430321E+06 7.801026E-06
2 8.131665E+05 6.065666E-05
3 1.850544E+05 3.188964E-04
4 5.241466E+04 1.344687E-03
5 1.709868E+04 4.869050E-03
6 6.171994E+03 1.561013E-02
7 2.406481E+03 4.452077E-02
8 9.972584E+02 1.103111E-01
9 4.339289E+02 2.220342E-01
10 1.962869E+02 3.133739E-01
11 9.104280E+01 2.315121E-01
12 4.138425E+01 7.640920E-02
13 1.993278E+01 1.103818E-01
14 9.581891E+00 1.094372E-01
15 4.234516E+00 1.836311E-02
16 1.985814E+00 -6.043084E-04
17 8.670830E-01 5.092245E-05
18 1.813390E-01 -5.540730E-05
19 8.365700E-02 3.969482E-05
20 3.626700E-02 -1.269538E-05
S 20
1 5.430321E+06 -4.404706E-06
2 8.131665E+05 -3.424801E-05
3 1.850544E+05 -1.801238E-04
4 5.241466E+04 -7.600455E-04
5 1.709868E+04 -2.759348E-03
6 6.171994E+03 -8.900970E-03
7 2.406481E+03 -2.579378E-02
8 9.972584E+02 -6.623861E-02
9 4.339289E+02 -1.445927E-01
10 1.962869E+02 -2.440110E-01
11 9.104280E+01 -2.504837E-01
12 4.138425E+01 2.852577E-02
13 1.993278E+01 5.115874E-01
14 9.581891E+00 4.928061E-01
15 4.234516E+00 8.788437E-02
16 1.985814E+00 -5.820281E-03
17 8.670830E-01 2.013508E-04
18 1.813390E-01 -5.182553E-04
19 8.365700E-02 3.731503E-04
20 3.626700E-02 -1.193171E-04
S 20
1 5.430321E+06 9.704682E-07
2 8.131665E+05 7.549245E-06
3 1.850544E+05 3.968892E-05
4 5.241466E+04 1.677200E-04
5 1.709868E+04 6.095101E-04
6 6.171994E+03 1.978846E-03
7 2.406481E+03 5.798049E-03
8 9.972584E+02 1.534158E-02
9 4.339289E+02 3.540484E-02
10 1.962869E+02 6.702098E-02
11 9.104280E+01 8.026945E-02
12 4.138425E+01 -1.927231E-02
13 1.993278E+01 -3.160129E-01
14 9.581891E+00 -4.573162E-01
15 4.234516E+00 1.550841E-01
16 1.985814E+00 7.202872E-01
17 8.670830E-01 3.885122E-01
18 1.813390E-01 1.924326E-02
19 8.365700E-02 -7.103807E-03
20 3.626700E-02 3.272906E-03
S 20
1 5.430321E+06 -1.959354E-07
2 8.131665E+05 -1.523472E-06
3 1.850544E+05 -8.014808E-06
4 5.241466E+04 -3.383992E-05
5 1.709868E+04 -1.231191E-04
6 6.171994E+03 -3.992085E-04
7 2.406481E+03 -1.171900E-03
8 9.972584E+02 -3.096141E-03
9 4.339289E+02 -7.171993E-03
10 1.962869E+02 -1.356621E-02
11 9.104280E+01 -1.643989E-02
12 4.138425E+01 4.107628E-03
13 1.993278E+01 6.693964E-02
14 9.581891E+00 1.028221E-01
15 4.234516E+00 -4.422945E-02
16 1.985814E+00 -2.031191E-01
17 8.670830E-01 -2.230022E-01
18 1.813390E-01 2.517975E-01
19 8.365700E-02 5.650091E-01
20 3.626700E-02 3.247243E-01
S 20
1 5.430321E+06 -7.508267E-07
2 8.131665E+05 -5.972018E-06
3 1.850544E+05 -3.039682E-05
4 5.241466E+04 -1.340405E-04
5 1.709868E+04 -4.615778E-04
6 6.171994E+03 -1.601064E-03
7 2.406481E+03 -4.330942E-03
8 9.972584E+02 -1.265434E-02
9 4.339289E+02 -2.586864E-02
10 1.962869E+02 -5.835428E-02
11 9.104280E+01 -5.132322E-02
12 4.138425E+01 -1.908953E-02
13 1.993278E+01 3.586116E-01
14 9.581891E+00 3.885818E-01
15 4.234516E+00 -3.057106E-01
16 1.985814E+00 -2.069896E+00
17 8.670830E-01 2.431774E+00
18 1.813390E-01 -2.121974E-02
19 8.365700E-02 -1.820251E+00
20 3.626700E-02 1.434585E+00
S 20
1 5.430321E+06 -3.532229E-07
2 8.131665E+05 -2.798812E-06
3 1.850544E+05 -1.432517E-05
4 5.241466E+04 -6.270946E-05
5 1.709868E+04 -2.179490E-04
6 6.171994E+03 -7.474316E-04
7 2.406481E+03 -2.049271E-03
8 9.972584E+02 -5.885203E-03
9 4.339289E+02 -1.226885E-02
10 1.962869E+02 -2.683147E-02
11 9.104280E+01 -2.479261E-02
12 4.138425E+01 -5.984746E-03
13 1.993278E+01 1.557124E-01
14 9.581891E+00 1.436683E-01
15 4.234516E+00 8.374103E-03
16 1.985814E+00 -7.460711E-01
17 8.670830E-01 1.244367E-01
18 1.813390E-01 1.510110E+00
19 8.365700E-02 -3.477122E-01
20 3.626700E-02 -9.774169E-01
S 1
1 3.626700E-02 1.000000E+00
S 1
1 0.0157200 1.0000000
P 16
1 2.276057E+04 4.000000E-05
2 5.387679E+03 3.610000E-04
3 1.749945E+03 2.083000E-03
4 6.696653E+02 9.197000E-03
5 2.841948E+02 3.266000E-02
6 1.296077E+02 9.379500E-02
7 6.225415E+01 2.082740E-01
8 3.092964E+01 3.339930E-01
9 1.575827E+01 3.324930E-01
10 8.094211E+00 1.547280E-01
11 4.046921E+00 2.127100E-02
12 1.967869E+00 -1.690000E-03
13 9.252950E-01 -1.516000E-03
14 3.529920E-01 -2.420000E-04
15 1.273070E-01 2.300000E-05
16 4.435600E-02 -9.000000E-06
P 16
1 2.276057E+04 -1.500000E-05
2 5.387679E+03 -1.310000E-04
3 1.749945E+03 -7.550000E-04
4 6.696653E+02 -3.359000E-03
5 2.841948E+02 -1.208100E-02
6 1.296077E+02 -3.570300E-02
7 6.225415E+01 -8.250200E-02
8 3.092964E+01 -1.398900E-01
9 1.575827E+01 -1.407290E-01
10 8.094211E+00 3.876600E-02
11 4.046921E+00 3.426950E-01
12 1.967869E+00 4.523100E-01
13 9.252950E-01 2.770540E-01
14 3.529920E-01 4.388500E-02
15 1.273070E-01 -2.802000E-03
16 4.435600E-02 1.152000E-03
P 16
1 2.276057E+04 5.000000E-06
2 5.387679E+03 4.900000E-05
3 1.749945E+03 2.780000E-04
4 6.696653E+02 1.253000E-03
5 2.841948E+02 4.447000E-03
6 1.296077E+02 1.337000E-02
7 6.225415E+01 3.046900E-02
8 3.092964E+01 5.344700E-02
9 1.575827E+01 5.263900E-02
10 8.094211E+00 -1.688100E-02
11 4.046921E+00 -1.794480E-01
12 1.967869E+00 -2.095880E-01
13 9.252950E-01 -3.963300E-02
14 3.529920E-01 5.021300E-01
15 1.273070E-01 5.811110E-01
16 4.435600E-02 4.566600E-02
P 16
1 2.276057E+04 1.100000E-05
2 5.387679E+03 9.600000E-05
3 1.749945E+03 5.900000E-04
4 6.696653E+02 2.484000E-03
5 2.841948E+02 9.463000E-03
6 1.296077E+02 2.645300E-02
7 6.225415E+01 6.568900E-02
8 3.092964E+01 1.027320E-01
9 1.575827E+01 1.370410E-01
10 8.094211E+00 -7.096100E-02
11 4.046921E+00 -5.047080E-01
12 1.967869E+00 -4.780560E-01
13 9.252950E-01 9.428920E-01
14 3.529920E-01 5.446990E-01
15 1.273070E-01 -8.327660E-01
16 4.435600E-02 -1.084160E-01
P 16
1 2.276057E+04 3.000000E-06
2 5.387679E+03 2.500000E-05
3 1.749945E+03 1.470000E-04
4 6.696653E+02 6.560000E-04
5 2.841948E+02 2.351000E-03
6 1.296077E+02 7.004000E-03
7 6.225415E+01 1.613100E-02
8 3.092964E+01 2.777000E-02
9 1.575827E+01 2.756700E-02
10 8.094211E+00 -1.011500E-02
11 4.046921E+00 -8.100900E-02
12 1.967869E+00 -1.104090E-01
13 9.252950E-01 -7.173200E-02
14 3.529920E-01 1.879300E-01
15 1.273070E-01 5.646290E-01
16 4.435600E-02 4.070000E-01
P 1
1 4.435600E-02 1.000000E+00
P 1
1 0.0154500 1.0000000
D 8
1 1.738970E+02 2.700000E-03
2 5.188690E+01 2.090900E-02
3 1.934190E+01 8.440800E-02
4 7.975720E+00 2.139990E-01
5 3.398230E+00 3.359800E-01
6 1.409320E+00 3.573010E-01
7 5.488580E-01 2.645780E-01
8 1.901990E-01 1.039720E-01
D 8
1 1.738970E+02 -3.363000E-03
2 5.188690E+01 -2.607900E-02
3 1.934190E+01 -1.082310E-01
4 7.975720E+00 -2.822170E-01
5 3.398230E+00 -3.471900E-01
6 1.409320E+00 2.671100E-02
7 5.488580E-01 4.920470E-01
8 1.901990E-01 4.384220E-01
D 8
1 1.738970E+02 4.133000E-03
2 5.188690E+01 3.308500E-02
3 1.934190E+01 1.383360E-01
4 7.975720E+00 3.901660E-01
5 3.398230E+00 1.698420E-01
6 1.409320E+00 -6.830180E-01
7 5.488580E-01 -2.657970E-01
8 1.901990E-01 8.380630E-01
D 1
1 1.901990E-01 1.000000E+00
D 1
1 0.0659100 1.0000000
F 1
1 5.082100E+00 1.000000E+00
F 1
1 1.279700E+00 1.000000E+00
F 1
1 0.4617200 1.0000000
G 1
1 3.483500E+00 1.0000000
G 1
1 1.4597900 1.0000000
$END

2
docs/source/users_guide/qp_convert_output_to_ezfio.rst
View File

@ -25,7 +25,7 @@ Usage
.. note::
All the parameters of the wave functgion need to be presente in the
All the parameters of the wave function need to be present in the
output file : complete description of the |AO| basis set, full set of
molecular orbitals, etc.

8
etc/ocaml.rc
View File

@ -2,11 +2,9 @@
if [[ -z $OPAMROOT ]]
then
# Comment these lines if you have a system-wide OCaml installation
export PATH="${QP_ROOT}/external/ocaml-bundle/bootstrap/bin:$PATH"
if [[ -f "${QP_ROOT}/external/ocaml-bundle/bootstrap/bin/opam" ]] ; then
eval $(opam env --root "${QP_ROOT}/external/ocaml-bundle/opam" --set-root)
export PATH="${QP_ROOT}/external/opampack/:$PATH"
if [[ -f "${QP_ROOT}/external/opampack/opam" ]] ; then
eval $("${QP_ROOT}/external/opampack/opam" env --root "${QP_ROOT}/external/opampack/opamroot" --set-root)
fi
fi
source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true

6
src/ao_basis/EZFIO.cfg
View File

@ -57,13 +57,13 @@ default: false
[ao_normalized]
type: logical
doc: Use normalized basis functions
doc: Normalize the atomic orbitals
interface: ezfio, provider
default: true
default: false
[primitives_normalized]
type: logical
doc: Use normalized primitive functions
doc: Normalize the primitive basis functions
interface: ezfio, provider
default: true

15
src/ao_basis/aos.irp.f
View File

@ -63,15 +63,14 @@ END_PROVIDER
! Coefficients including the |AO| normalization
END_DOC
do i=1,ao_num
l = ao_shell(i)
ao_coef_normalized(i,:) = shell_coef(l,:) * shell_normalization_factor(l)
end do
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: l, powA(3)
integer, parameter :: nz=100
integer :: i,j,k
nz=100
ao_coef_normalized(:,:) = ao_coef(:,:)
C_A = 0.d0
do i=1,ao_num
@ -80,7 +79,7 @@ END_PROVIDER
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
! Normalization of the primitives
! GAMESS-type normalization of the primitives
if (primitives_normalized) then
do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
@ -91,6 +90,7 @@ END_PROVIDER
! Normalization of the contracted basis functions
if (ao_normalized) then
norm = 0.d0
l = ao_shell(i)
do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
@ -98,6 +98,7 @@ END_PROVIDER
enddo
enddo
ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
ao_coef_normalized(i,:) *= ao_coef_normalization_factor(i)
else
ao_coef_normalization_factor(i) = 1.d0
endif

67
src/ao_many_one_e_ints/ao_gaus_gauss.irp.f
View File

@ -156,6 +156,53 @@ end function overlap_gauss_r12_ao
! --
double precision function overlap_abs_gauss_r12_ao(D_center, delta, i, j)
BEGIN_DOC
! \int dr AO_i(r) AO_j(r) e^{-delta |r-D_center|^2}
END_DOC
implicit none
integer, intent(in) :: i, j
double precision, intent(in) :: D_center(3), delta
integer :: power_A(3), power_B(3), l, k
double precision :: A_center(3), B_center(3), alpha, beta, coef, coef1, analytical_j
double precision, external :: overlap_abs_gauss_r12
overlap_abs_gauss_r12_ao = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
return
endif
power_A(1:3) = ao_power(i,1:3)
power_B(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
do l = 1, ao_prim_num(i)
alpha = ao_expo_ordered_transp (l,i)
coef1 = ao_coef_normalized_ordered_transp(l,i)
do k = 1, ao_prim_num(j)
beta = ao_expo_ordered_transp(k,j)
coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
if(dabs(coef) .lt. 1d-12) cycle
analytical_j = overlap_abs_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
overlap_abs_gauss_r12_ao += dabs(coef * analytical_j)
enddo
enddo
end function overlap_gauss_r12_ao
! --
subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_points)
BEGIN_DOC
@ -177,7 +224,7 @@ subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_
double precision, allocatable :: analytical_j(:)
resv(:) = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
return
endif
@ -313,9 +360,7 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
ASSERT(beta .gt. 0.d0)
if(beta .lt. 1d-10) then
call overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_points)
return
endif
@ -332,19 +377,20 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
A1_center(1:3) = nucl_coord(ao_nucl(i),1:3)
A2_center(1:3) = nucl_coord(ao_nucl(j),1:3)
allocate (fact_g(n_points), G_center(n_points,3), analytical_j(n_points) )
allocate(fact_g(n_points), G_center(n_points,3), analytical_j(n_points))
bg = beta * gama_inv
dg = delta * gama_inv
bdg = bg * delta
do ipoint=1,n_points
do ipoint = 1, n_points
G_center(ipoint,1) = bg * B_center(1) + dg * D_center(ipoint,1)
G_center(ipoint,2) = bg * B_center(2) + dg * D_center(ipoint,2)
G_center(ipoint,3) = bg * B_center(3) + dg * D_center(ipoint,3)
fact_g(ipoint) = bdg * ( &
(B_center(1) - D_center(ipoint,1)) * (B_center(1) - D_center(ipoint,1)) &
+ (B_center(2) - D_center(ipoint,2)) * (B_center(2) - D_center(ipoint,2)) &
+ (B_center(3) - D_center(ipoint,3)) * (B_center(3) - D_center(ipoint,3)) )
fact_g(ipoint) = bdg * ( (B_center(1) - D_center(ipoint,1)) * (B_center(1) - D_center(ipoint,1)) &
+ (B_center(2) - D_center(ipoint,2)) * (B_center(2) - D_center(ipoint,2)) &
+ (B_center(3) - D_center(ipoint,3)) * (B_center(3) - D_center(ipoint,3)) )
if(fact_g(ipoint) < 10d0) then
fact_g(ipoint) = dexp(-fact_g(ipoint))
@ -368,8 +414,7 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
do ipoint = 1, n_points
coef12f = coef12 * fact_g(ipoint)
resv(ipoint) += coef12f * analytical_j(ipoint)
end do
enddo
enddo
enddo

517
src/ao_many_one_e_ints/grad2_jmu_manu.irp.f Normal file
View File

@ -0,0 +1,517 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision :: int_gauss, dsqpi_3_2, int_j1b
double precision :: factor_ij_1s, beta_ij, center_ij_1s(3), sq_pi_3_2
double precision, allocatable :: int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
call wall_time(wall0)
int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size, &
!$OMP final_grid_points_transp, ng_fit_jast, &
!$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_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
!$OMP ao_overlap_abs,sq_pi_3_2)
!$OMP DO SCHEDULE(dynamic)
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
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
cycle
endif
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (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)
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(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
!DIR$ FORCEINLINE
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
! 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.1.d-10)cycle
! 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)
int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao_num, n_points_final_grid)]
!
! BEGIN_DOC
! !
! ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
! !
! END_DOC
!
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test_v ...'
provide mu_erf final_grid_points_transp j1b_pen
call wall_time(wall0)
double precision :: int_j1b
big_array(:,:,:) = 0.d0
allocate(big_array(n_points_final_grid,ao_num, ao_num))
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
!$OMP final_grid_points_transp, ng_fit_jast, &
!$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_cent, big_array,&
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs)
!
allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
cycle
endif
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (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)
! 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(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, size(final_grid_points_transp,1),&
expo_fit, i, j, int_fit_v, size(int_fit_v,1),n_points_final_grid)
do ipoint = 1, n_points_final_grid
big_array(ipoint,j,i) += coef_fit * int_fit_v(ipoint)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
deallocate(int_fit_v)
!$OMP END PARALLEL
do i = 1, ao_num
do j = i, ao_num
do ipoint = 1, n_points_final_grid
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
enddo
enddo
enddo
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_v', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
!
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), tmp
double precision :: wall0, wall1,int_j1b
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
print*, ' providing int2_u2_j1b2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
int2_u2_j1b2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$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_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp = 0.d0
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
!DIR$ FORCEINLINE
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.1.d-10)cycle
! ---
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
! ---
enddo
int2_u2_j1b2_test(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_u2_j1b2_test(j,i,ipoint) = int2_u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u2_j1b2_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3), dist
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coef_tmp
double precision :: tmp_x, tmp_y, tmp_z, int_j1b
double precision :: wall0, wall1, sq_pi_3_2,sq_alpha
print*, ' providing int2_u_grad1u_x_j1b2_test ...'
sq_pi_3_2 = dacos(-1.D0)**(1.d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
int2_u_grad1u_x_j1b2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
!$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$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_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
alpha_1s = beta + expo_fit
alpha_1s_inv = 1.d0 / alpha_1s
centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
! if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle ! old version
if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-10) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
tmp_x += coef_tmp * int_fit(1)
tmp_y += coef_tmp * int_fit(2)
tmp_z += coef_tmp * int_fit(3)
enddo
! ---
enddo
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,1)
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,2)
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_x_j1b2_test', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit, coef_tmp
double precision :: coef, beta, B_center(3), dist
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
double precision :: j12_mu_r12,int_j1b
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
print*, ' providing int2_u_grad1u_j1b2_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
call wall_time(wall0)
int2_u_grad1u_j1b2_test = 0.d0
!$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, alpha_1s, dist, &
!$OMP beta_ij,center_ij_1s,factor_ij_1s, &
!$OMP int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test)
!$OMP DO
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
tmp = 0.d0
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.1.d-15)cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
alpha_1s_inv = 1.d0 / alpha_1s
centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
if(expo_coef_1s .gt. 20.d0) cycle
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-08) cycle
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
tmp += coef_tmp * int_fit
enddo
enddo
int2_u_grad1u_j1b2_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_j1b2_test(j,i,ipoint) = int2_u_grad1u_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_j1b2_test', wall1 - wall0
END_PROVIDER
! ---

49
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
View File

@ -19,9 +19,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_grad1u2_grad2u2_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_grad1u2_grad2u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -51,7 +53,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += -0.25d0 * coef_fit * int_fit
if(dabs(int_fit) .lt. 1d-10) cycle
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
! ---
@ -88,7 +90,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2_j1b2 =', wall1 - wall0
END_PROVIDER
@ -111,9 +113,11 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u2_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -143,7 +147,7 @@ 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)
tmp += coef_fit * int_fit
if(dabs(int_fit) .lt. 1d-10) cycle
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
! ---
@ -186,7 +190,7 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
@ -202,9 +206,11 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u_grad1u_x_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u_grad1u_x_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -241,7 +247,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
tmp_x += coef_fit * int_fit(1)
tmp_y += coef_fit * int_fit(2)
tmp_z += coef_fit * int_fit(3)
if( (dabs(int_fit(1)) + dabs(int_fit(2)) + dabs(int_fit(3))) .lt. 3d-10 ) cycle
! if( dabs(coef_fit)*(dabs(int_fit(1)) + dabs(int_fit(2)) + dabs(int_fit(3))) .lt. 3d-10 ) cycle
! ---
@ -265,7 +271,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-10) cycle
! if(dabs(coef_tmp) .lt. 1d-12) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
@ -278,9 +284,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
enddo
int2_u_grad1u_x_j1b2(1,j,i,ipoint) = tmp_x
int2_u_grad1u_x_j1b2(2,j,i,ipoint) = tmp_y
int2_u_grad1u_x_j1b2(3,j,i,ipoint) = tmp_z
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -290,15 +296,15 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2(1,j,i,ipoint) = int2_u_grad1u_x_j1b2(1,i,j,ipoint)
int2_u_grad1u_x_j1b2(2,j,i,ipoint) = int2_u_grad1u_x_j1b2(2,i,j,ipoint)
int2_u_grad1u_x_j1b2(3,j,i,ipoint) = int2_u_grad1u_x_j1b2(3,i,j,ipoint)
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_x_j1b2', wall1 - wall0
print*, ' wall time for int2_u_grad1u_x_j1b2 = ', wall1 - wall0
END_PROVIDER
@ -320,9 +326,11 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u_grad1u_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u_grad1u_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -351,7 +359,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
! ---
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
if(dabs(int_fit) .lt. 1d-10) cycle
! if(dabs(coef_fit)*dabs(int_fit) .lt. 1d-12) cycle
tmp += coef_fit * int_fit
@ -375,9 +383,10 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
if(expo_coef_1s .gt. 80.d0) cycle
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-10) cycle
if(dabs(coef_tmp) .lt. 1d-12) cycle
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
tmp += coef_tmp * int_fit

22
src/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f
View File

@ -241,7 +241,7 @@
!
!! ---
!
!BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_points_final_grid)]
!BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
!
! BEGIN_DOC
! !
@ -308,7 +308,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(1,j,i,ipoint) += coef_fit * int_fit_v(ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,ipoint,1) += coef_fit * int_fit_v(ipoint,1)
!
! if(dabs(int_fit_v(ipoint,1)) .gt. 1d-10) then
! i_mask_grid1 += 1
@ -320,7 +320,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(2,j,i,ipoint) += coef_fit * int_fit_v(ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,ipoint,2) += coef_fit * int_fit_v(ipoint,2)
!
! if(dabs(int_fit_v(ipoint,2)) .gt. 1d-10) then
! i_mask_grid2 += 1
@ -332,7 +332,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(3,j,i,ipoint) += coef_fit * int_fit_v(ipoint,3)
! int2_u_grad1u_x_j1b2(j,i,ipoint,3) += coef_fit * int_fit_v(ipoint,3)
!
! if(dabs(int_fit_v(ipoint,3)) .gt. 1d-10) then
! i_mask_grid3 += 1
@ -408,15 +408,15 @@
! call NAI_pol_x_mult_erf_ao_with1s_v(i, j, alpha_1s, centr_1s, n_points_final_grid, 1.d+9, r_mask_grid, n_points_final_grid, int_fit_v, n_points_final_grid, i_mask_grid)
!
! do ipoint = 1, i_mask_grid1
! int2_u_grad1u_x_j1b2(1,j,i,n_mask_grid(ipoint,1)) += coef * dexp(-expo_coef_1s * dist(ipoint,1)) * int_fit_v(ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,1),1) += coef * dexp(-expo_coef_1s * dist(ipoint,1)) * int_fit_v(ipoint,1)
! enddo
!
! do ipoint = 1, i_mask_grid2
! int2_u_grad1u_x_j1b2(2,j,i,n_mask_grid(ipoint,2)) += coef * dexp(-expo_coef_1s * dist(ipoint,2)) * int_fit_v(ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,2),2) += coef * dexp(-expo_coef_1s * dist(ipoint,2)) * int_fit_v(ipoint,2)
! enddo
!
! do ipoint = 1, i_mask_grid3
! int2_u_grad1u_x_j1b2(3,j,i,n_mask_grid(ipoint,3)) += coef * dexp(-expo_coef_1s * dist(ipoint,3)) * int_fit_v(ipoint,3)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,3),3) += coef * dexp(-expo_coef_1s * dist(ipoint,3)) * int_fit_v(ipoint,3)
! enddo
!
! enddo
@ -439,15 +439,15 @@
! do ipoint = 1, n_points_final_grid
! do i = 2, ao_num
! do j = 1, i-1
! int2_u_grad1u_x_j1b2(1,j,i,ipoint) = int2_u_grad1u_x_j1b2(1,i,j,ipoint)
! int2_u_grad1u_x_j1b2(2,j,i,ipoint) = int2_u_grad1u_x_j1b2(2,i,j,ipoint)
! int2_u_grad1u_x_j1b2(3,j,i,ipoint) = int2_u_grad1u_x_j1b2(3,i,j,ipoint)
! int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
! enddo
! enddo
! enddo
!
! call wall_time(wall1)
! print*, ' wall time for int2_u_grad1u_x_j1b2', wall1 - wall0
! print*, ' wall time for int2_u_grad1u_x_j1b2 =', wall1 - wall0
!
!END_PROVIDER
!

369
src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f Normal file
View File

@ -0,0 +1,369 @@
! ---
BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (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,int_j1b
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
print*, ' providing v_ij_erf_rk_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
v_ij_erf_rk_cst_mu_j1b_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp, int_j1b)&
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_j1b, &
!$OMP v_ij_erf_rk_cst_mu_j1b_test, mu_erf, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! TODO :: cycle on the 1 - erf(mur12)
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
tmp += coef * (int_mu - int_coulomb)
enddo
v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) = v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b,factor_ij_1s,beta_ij,center_ij_1s
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide expo_erfc_mu_gauss ao_prod_sigma ao_prod_center
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_j1b_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP int_j1b, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma)
! !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss)
!$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
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (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)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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(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, 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_test(j,i,ipoint,1) = tmp_x
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = tmp_y
x_v_ij_erf_rk_cst_mu_j1b_test(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_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
END_PROVIDER
! ---
! TODO analytically
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (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
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
print*, ' providing v_ij_u_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
v_ij_u_cst_mu_j1b_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3),coeftot
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
enddo
v_ij_u_cst_mu_j1b_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_j1b_test(j,i,ipoint) = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_j1b_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12) with u(mu,r12) \approx 1/2 mu e^{-2.5 * mu (r12)^2}
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
v_ij_u_cst_mu_j1b_ng_1_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss, &
!$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_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 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
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (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)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! do i_fit = 1, ng_fit_jast
expo_fit = expo_good_j_mu_1gauss
coef_fit = 1.d0
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3),coeftot
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
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_ng_1_test(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_ng_1_test(j,i,ipoint) = v_ij_u_cst_mu_j1b_ng_1_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_j1b_ng_1_test', wall1 - wall0
END_PROVIDER
! ---

62
src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f
View File

@ -17,9 +17,11 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
provide mu_erf final_grid_points j1b_pen
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
!$OMP PARALLEL DEFAULT (NONE) &
@ -49,7 +51,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
if(dabs(int_mu - int_coulomb) .lt. 1d-10) cycle
! if(dabs(coef)*dabs(int_mu - int_coulomb) .lt. 1d-12) cycle
tmp += coef * (int_mu - int_coulomb)
@ -99,51 +101,23 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b ...'
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_tmp_j1b = 0.d0
x_v_ij_erf_rk_cst_mu_j1b = 0.d0
!$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, &
!$OMP x_v_ij_erf_rk_cst_mu_tmp_j1b, mu_erf)
!$OMP x_v_ij_erf_rk_cst_mu_j1b, mu_erf)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
@ -169,7 +143,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
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(ints(1)-ints_coulomb(1)) + dabs(ints(2)-ints_coulomb(2)) + dabs(ints(3)-ints_coulomb(3))) .lt. 3d-10) cycle
! 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))
@ -195,9 +169,9 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
! ---
x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint) = tmp_x
x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint) = tmp_y
x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint) = tmp_z
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
@ -207,15 +181,15 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(1,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(2,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(3,i,j,ipoint)
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_tmp_j1b', wall1 - wall0
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b =', wall1 - wall0
END_PROVIDER
@ -239,9 +213,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing v_ij_u_cst_mu_j1b ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
v_ij_u_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -277,7 +253,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
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)
if(dabs(int_fit) .lt. 1d-10) cycle
! if(dabs(int_fit*coef) .lt. 1d-12) cycle
tmp += coef * coef_fit * int_fit

46
src/ao_many_one_e_ints/grad_related_ints.irp.f
View File

@ -17,6 +17,8 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points
double precision :: NAI_pol_mult_erf_ao
print*, ' providing v_ij_erf_rk_cst_mu ...'
provide mu_erf final_grid_points
call wall_time(wall0)
@ -54,7 +56,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_erf_rk_cst_mu ', wall1 - wall0
print*, ' wall time for v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -73,6 +75,8 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_transp, (n_points_final_gr
double precision :: wall0, wall1
double precision :: NAI_pol_mult_erf_ao
print *, ' providing v_ij_erf_rk_cst_mu_transp ...'
provide mu_erf final_grid_points
call wall_time(wall0)
@ -107,7 +111,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_transp, (n_points_final_gr
enddo
call wall_time(wall1)
print *, ' wall time for v_ij_erf_rk_cst_mu_transp ', wall1 - wall0
print *, ' wall time for v_ij_erf_rk_cst_mu_transp = ', wall1 - wall0
END_PROVIDER
@ -124,6 +128,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp, (3, ao_num, ao_num,
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
print*, ' providing x_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
@ -162,13 +168,13 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp, (3, ao_num, ao_num,
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_points_final_grid,3)]
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
@ -178,6 +184,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_point
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
@ -191,7 +199,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_point
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -207,6 +215,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp, (ao_num, ao_num,
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu_transp ...'
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
@ -220,13 +230,13 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp, (ao_num, ao_num,
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp = ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_final_grid,ao_num, ao_num,3)]
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_final_grid, ao_num, ao_num, 3)]
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
@ -236,6 +246,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_fi
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu_transp_bis ...'
call wall_time(wall0)
do i = 1, ao_num
@ -249,7 +261,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_fi
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp_bis', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp_bis = ', wall1 - wall0
END_PROVIDER
@ -268,7 +280,9 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_fin
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
call wall_time(wall0)
print *, ' providing d_dx_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -295,7 +309,7 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_fin
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
@ -315,6 +329,8 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu, (n_points_final_grid
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing d_dx_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do i = 1, ao_num
do j = 1, ao_num
@ -327,7 +343,7 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu, (n_points_final_grid
enddo
call wall_time(wall1)
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -348,6 +364,8 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_f
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
print *, ' providing x_d_dx_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
@ -375,7 +393,7 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_f
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
@ -395,6 +413,8 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu, (n_points_final_gr
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_d_dx_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do i = 1, ao_num
@ -408,7 +428,7 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu, (n_points_final_gr
enddo
call wall_time(wall1)
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER

59
src/ao_many_one_e_ints/list_grid.irp.f Normal file
View File

@ -0,0 +1,59 @@
BEGIN_PROVIDER [ integer, n_pts_grid_ao_prod, (ao_num, ao_num)]
&BEGIN_PROVIDER [ integer, max_n_pts_grid_ao_prod]
implicit none
integer :: i,j,ipoint
double precision :: overlap, r(3),thr, overlap_abs_gauss_r12_ao,overlap_gauss_r12_ao
double precision :: sigma,dist,center_ij(3),fact_gauss, alpha, center(3)
n_pts_grid_ao_prod = 0
thr = 1.d-11
print*,' expo_good_j_mu_1gauss = ',expo_good_j_mu_1gauss
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, r, overlap, thr,fact_gauss, alpha, center,dist,sigma,center_ij) &
!$OMP SHARED (n_points_final_grid, ao_num, ao_overlap_abs_grid,n_pts_grid_ao_prod,expo_good_j_mu_1gauss,&
!$OMP final_grid_points,ao_prod_center,ao_prod_sigma,ao_nucl)
!$OMP DO
do i = 1, ao_num
! do i = 3,3
do j = 1, ao_num
! do i = 22,22
! do j = 9,9
center_ij(1:3) = ao_prod_center(1:3,j,i)
sigma = ao_prod_sigma(j,i)
sigma *= sigma
sigma = 0.5d0 /sigma
! if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
dist = (center_ij(1) - r(1))*(center_ij(1) - r(1))
dist += (center_ij(2) - r(2))*(center_ij(2) - r(2))
dist += (center_ij(3) - r(3))*(center_ij(3) - r(3))
dist = dsqrt(dist)
call gaussian_product(sigma, center_ij, expo_good_j_mu_1gauss, r, fact_gauss, alpha, center)
! print*,''
! print*,j,i,ao_overlap_abs_grid(j,i),ao_overlap_abs(j,i)
! print*,r
! print*,dist,sigma
! print*,fact_gauss
if( fact_gauss*ao_overlap_abs_grid(j,i).lt.1.d-11)cycle
if(ao_nucl(i) == ao_nucl(j))then
overlap = overlap_abs_gauss_r12_ao(r, expo_good_j_mu_1gauss, i, j)
else
overlap = overlap_gauss_r12_ao(r, expo_good_j_mu_1gauss, i, j)
endif
! print*,overlap
if(dabs(overlap).lt.thr)cycle
n_pts_grid_ao_prod(j,i) += 1
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
integer :: list(ao_num)
do i = 1, ao_num
list(i) = maxval(n_pts_grid_ao_prod(:,i))
enddo
max_n_pts_grid_ao_prod = maxval(list)
END_PROVIDER

15
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -102,6 +102,12 @@ END_PROVIDER
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
enddo
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
! ---
@ -168,7 +174,6 @@ END_PROVIDER
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
!print*, 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)
@ -220,9 +225,11 @@ END_PROVIDER
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
print *, ' 1st coeff & expo of lists'
print*, List_all_comb_b2_coef(1), List_all_comb_b2_expo(1)
print*, List_all_comb_b3_coef(1), List_all_comb_b3_expo(1)
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

191
src/ao_many_one_e_ints/listj1b_sorted.irp.f Normal file
View File

@ -0,0 +1,191 @@
BEGIN_PROVIDER [ integer, List_comb_thr_b2_size, (ao_num, ao_num)]
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b2_size]
implicit none
integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b2_size = 0
do i = 1, ao_num
do j = i, ao_num
do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-15)cycle
beta = List_all_comb_b2_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
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
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
List_comb_thr_b2_size(j,i) += 1
endif
enddo
enddo
enddo
do i = 1, ao_num
do j = 1, i-1
List_comb_thr_b2_size(j,i) = List_comb_thr_b2_size(i,j)
enddo
enddo
integer :: list(ao_num)
do i = 1, ao_num
list(i) = maxval(List_comb_thr_b2_size(:,i))
enddo
max_List_comb_thr_b2_size = maxval(list)
END_PROVIDER
BEGIN_PROVIDER [ double precision, List_comb_thr_b2_coef, ( max_List_comb_thr_b2_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_expo, ( max_List_comb_thr_b2_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_cent, (3, 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
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b2_j1b = 10000000.d0
do i = 1, ao_num
do j = i, ao_num
icount = 0
do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-12)cycle
beta = List_all_comb_b2_expo (i_1s)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
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
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
icount += 1
List_comb_thr_b2_coef(icount,j,i) = coef
List_comb_thr_b2_expo(icount,j,i) = beta
List_comb_thr_b2_cent(1:3,icount,j,i) = center(1:3)
ao_abs_comb_b2_j1b(icount,j,i) = int_j1b
endif
enddo
enddo
enddo
do i = 1, ao_num
do j = 1, i-1
do icount = 1, List_comb_thr_b2_size(j,i)
List_comb_thr_b2_coef(icount,j,i) = List_comb_thr_b2_coef(icount,i,j)
List_comb_thr_b2_expo(icount,j,i) = List_comb_thr_b2_expo(icount,i,j)
List_comb_thr_b2_cent(1:3,icount,j,i) = List_comb_thr_b2_cent(1:3,icount,i,j)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, List_comb_thr_b3_size, (ao_num, ao_num)]
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b3_size]
implicit none
integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b3_size = 0
do i = 1, ao_num
do j = 1, ao_num
do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s)
beta = List_all_comb_b3_expo (i_1s)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
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
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
List_comb_thr_b3_size(j,i) += 1
endif
enddo
enddo
enddo
! do i = 1, ao_num
! do j = 1, i-1
! List_comb_thr_b3_size(j,i) = List_comb_thr_b3_size(i,j)
! enddo
! enddo
integer :: list(ao_num)
do i = 1, ao_num
list(i) = maxval(List_comb_thr_b3_size(:,i))
enddo
max_List_comb_thr_b3_size = maxval(list)
print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size
END_PROVIDER
BEGIN_PROVIDER [ double precision, List_comb_thr_b3_coef, ( max_List_comb_thr_b3_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_expo, ( max_List_comb_thr_b3_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_cent, (3, 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
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b3_j1b = 10000000.d0
do i = 1, ao_num
do j = 1, ao_num
icount = 0
do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s)
beta = List_all_comb_b3_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
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
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
icount += 1
List_comb_thr_b3_coef(icount,j,i) = coef
List_comb_thr_b3_expo(icount,j,i) = beta
List_comb_thr_b3_cent(1:3,icount,j,i) = center(1:3)
ao_abs_comb_b3_j1b(icount,j,i) = int_j1b
endif
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

99
src/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f
View File

@ -1,5 +1,9 @@
double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta)
! ---
double precision function overlap_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
BEGIN_DOC
!
! Computes the following integral :
!
! .. math ::
@ -8,6 +12,72 @@ double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,pow
!
END_DOC
include 'constants.include.F'
implicit none
double precision, intent(in) :: D_center(3), delta ! pure gaussian "D"
double precision, intent(in) :: A_center(3),B_center(3),alpha,beta ! gaussian/polynoms "A" and "B"
integer, intent(in) :: power_A(3),power_B(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap
! First you multiply the usual gaussian "A" with the gaussian exp(-delta (r - D)^2 )
double precision :: A_new(0:max_dim,3)! new polynom
double precision :: A_center_new(3) ! new center
integer :: iorder_a_new(3) ! i_order(i) = order of the new polynom ==> should be equal to power_A
double precision :: alpha_new ! new exponent
double precision :: fact_a_new ! constant factor
double precision :: accu, coefx, coefy, coefz, coefxy, coefxyz, thr
integer :: d(3), i, lx, ly, lz, iorder_tmp(3), dim1
dim1 = 100
thr = 1.d-10
d(:) = 0 ! order of the polynom for the gaussian exp(-delta (r - D)^2 ) == 0
overlap_gauss_r12 = 0.d0
! New gaussian/polynom defined by :: new pol new center new expo cst fact new order
call give_explicit_poly_and_gaussian(A_new , A_center_new , alpha_new, fact_a_new , iorder_a_new ,&
delta,alpha,d,power_A,D_center,A_center,n_pt_max_integrals)
if(fact_a_new.lt.thr)return
! The new gaussian exp(-delta (r - D)^2 ) (x-A_x)^a \exp(-\alpha (x-A_x)^2
accu = 0.d0
do lx = 0, iorder_a_new(1)
coefx = A_new(lx,1)*fact_a_new
if(dabs(coefx).lt.thr)cycle
iorder_tmp(1) = lx
do ly = 0, iorder_a_new(2)
coefy = A_new(ly,2)
coefxy = coefx * coefy
if(dabs(coefxy) .lt. thr) cycle
iorder_tmp(2) = ly
do lz = 0, iorder_a_new(3)
coefz = A_new(lz,3)
coefxyz = coefxy * coefz
if(dabs(coefxyz) .lt. thr) cycle
iorder_tmp(3) = lz
call overlap_gaussian_xyz( A_center_new, B_center, alpha_new, beta, iorder_tmp, power_B &
, overlap_x, overlap_y, overlap_z, overlap, dim1)
accu += coefxyz * overlap
enddo
enddo
enddo
overlap_gauss_r12 = accu
end
!---
double precision function overlap_abs_gauss_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta)
BEGIN_DOC
! Computes the following integral :
!
! .. math ::
!
! \int dr exp(-delta (r - D)^2 ) |(x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )|
!
END_DOC
implicit none
include 'constants.include.F'
double precision, intent(in) :: D_center(3), delta ! pure gaussian "D"
@ -21,20 +91,23 @@ double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,pow
integer :: iorder_a_new(3) ! i_order(i) = order of the new polynom ==> should be equal to power_A
double precision :: alpha_new ! new exponent
double precision :: fact_a_new ! constant factor
double precision :: accu,coefx,coefy,coefz,coefxy,coefxyz,thr
double precision :: accu,coefx,coefy,coefz,coefxy,coefxyz,thr,dx,lower_exp_val
integer :: d(3),i,lx,ly,lz,iorder_tmp(3),dim1
dim1=100
thr = 1.d-10
dim1=50
lower_exp_val = 40.d0
thr = 1.d-12
d(:) = 0 ! order of the polynom for the gaussian exp(-delta (r - D)^2 ) == 0
overlap_abs_gauss_r12 = 0.d0
! New gaussian/polynom defined by :: new pol new center new expo cst fact new order
call give_explicit_poly_and_gaussian(A_new , A_center_new , alpha_new, fact_a_new , iorder_a_new ,&
delta,alpha,d,power_A,D_center,A_center,n_pt_max_integrals)
if(fact_a_new.lt.thr)return
! The new gaussian exp(-delta (r - D)^2 ) (x-A_x)^a \exp(-\alpha (x-A_x)^2
accu = 0.d0
do lx = 0, iorder_a_new(1)
coefx = A_new(lx,1)
if(dabs(coefx).lt.thr)cycle
coefx = A_new(lx,1)*fact_a_new
! if(dabs(coefx).lt.thr)cycle
iorder_tmp(1) = lx
do ly = 0, iorder_a_new(2)
coefy = A_new(ly,2)
@ -46,12 +119,14 @@ double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,pow
coefxyz = coefxy * coefz
if(dabs(coefxyz).lt.thr)cycle
iorder_tmp(3) = lz
call overlap_gaussian_xyz(A_center_new,B_center,alpha_new,beta,iorder_tmp,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
accu += coefxyz * overlap
call overlap_x_abs(A_center_new(1),B_center(1),alpha_new,beta,iorder_tmp(1),power_B(1),overlap_x,lower_exp_val,dx,dim1)
call overlap_x_abs(A_center_new(2),B_center(2),alpha_new,beta,iorder_tmp(2),power_B(2),overlap_y,lower_exp_val,dx,dim1)
call overlap_x_abs(A_center_new(3),B_center(3),alpha_new,beta,iorder_tmp(3),power_B(3),overlap_z,lower_exp_val,dx,dim1)
accu += dabs(coefxyz * overlap_x * overlap_y * overlap_z)
enddo
enddo
enddo
overlap_gauss_r12 = fact_a_new * accu
overlap_abs_gauss_r12= accu
end
!---
@ -95,11 +170,9 @@ subroutine overlap_gauss_r12_v(D_center, LD_D, delta, A_center, B_center, power_
maxab = maxval(power_A(1:3))
allocate(A_new(n_points, 0:maxab, 3), A_center_new(n_points, 3), fact_a_new(n_points), iorder_a_new(3), overlap(n_points))
allocate(A_new(n_points,0:maxab,3), A_center_new(n_points,3), fact_a_new(n_points), iorder_a_new(3), overlap(n_points))
call give_explicit_poly_and_gaussian_v(A_new, maxab, A_center_new, &
alpha_new, fact_a_new, iorder_a_new, delta, alpha, d, power_A, &
D_center, LD_D, A_center, n_points)
call give_explicit_poly_and_gaussian_v(A_new, maxab, A_center_new, alpha_new, fact_a_new, iorder_a_new, delta, alpha, d, power_A, D_center, LD_D, A_center, n_points)
rvec(:) = 0.d0

7
src/ao_one_e_ints/pot_ao_ints.irp.f
View File

@ -18,6 +18,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
double precision :: A_center(3),B_center(3),C_center(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_integrals_n_e = 0.d0
if (read_ao_integrals_n_e) then
call ezfio_get_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
@ -36,8 +38,6 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
else
ao_integrals_n_e = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
IF(do_pseudo) THEN
ao_integrals_n_e += ao_pseudo_integrals
ENDIF
IF(point_charges) THEN
ao_integrals_n_e += ao_integrals_pt_chrg
ENDIF
endif

108
src/ao_one_e_ints/pot_pt_charges.irp.f Normal file
View File

@ -0,0 +1,108 @@
BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
BEGIN_DOC
! Point charge-electron interaction, in the |AO| basis set.
!
! :math:`\langle \chi_i | -\sum_charge charge * \frac{1}{|r-R_charge|} | \chi_j \rangle`
!
! Notice the minus sign convention as it is supposed to be for electrons.
END_DOC
implicit none
integer :: num_A, num_B, power_A(3), power_B(3)
integer :: i, j, k, l, n_pt_in, m
double precision :: alpha, beta
double precision :: A_center(3),B_center(3),C_center(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_integrals_pt_chrg = 0.d0
! if (read_ao_integrals_pt_chrg) then
!
! call ezfio_get_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
! print *, 'AO N-e integrals read from disk'
!
! else
! if(use_cosgtos) then
! !print *, " use_cosgtos for ao_integrals_pt_chrg ?", use_cosgtos
!
! do j = 1, ao_num
! do i = 1, ao_num
! ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg_cosgtos(i,j)
! enddo
! enddo
!
! else
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
!$OMP num_A,num_B,Z,c,c1,n_pt_in) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,pts_charge_coord,ao_coef_normalized_ordered_transp,nucl_coord,&
!$OMP n_pt_max_integrals,ao_integrals_pt_chrg,n_pts_charge,pts_charge_z)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
double precision :: c, c1
c = 0.d0
do k = 1, n_pts_charge
double precision :: Z
Z = pts_charge_z(k)
C_center(1:3) = pts_charge_coord(k,1:3)
c1 = NAI_pol_mult( A_center, B_center, power_A, power_B &
, alpha, beta, C_center, n_pt_in )
c = c - Z * c1
enddo
ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! endif
! IF(do_pseudo) THEN
! ao_integrals_pt_chrg += ao_pseudo_integrals
! ENDIF
! endif
! if (write_ao_integrals_pt_chrg) then
! call ezfio_set_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
! print *, 'AO N-e integrals written to disk'
! endif
END_PROVIDER

28
src/ao_one_e_ints/pseudopot.f90
View File

@ -1950,26 +1950,26 @@ xq(17)=-3.34785456738322
xq(18)=-3.94476404011563
xq(19)=-4.60368244955074
xq(20)=-5.38748089001123
wq(1)= 2.229393645534151E-013
wq(2)= 4.399340992273176E-010
wq(3)= 1.086069370769280E-007
wq(4)= 7.802556478532063E-006
wq(5)= 2.283386360163528E-004
wq(6)= 3.243773342237853E-003
wq(7)= 2.481052088746362E-002
wq(1)= 2.229393645534151D-013
wq(2)= 4.399340992273176D-010
wq(3)= 1.086069370769280D-007
wq(4)= 7.802556478532063D-006
wq(5)= 2.283386360163528D-004
wq(6)= 3.243773342237853D-003
wq(7)= 2.481052088746362D-002
wq(8)= 0.109017206020022
wq(9)= 0.286675505362834
wq(10)= 0.462243669600610
wq(11)= 0.462243669600610
wq(12)= 0.286675505362834
wq(13)= 0.109017206020022
wq(14)= 2.481052088746362E-002
wq(15)= 3.243773342237853E-003
wq(16)= 2.283386360163528E-004
wq(17)= 7.802556478532063E-006
wq(18)= 1.086069370769280E-007
wq(19)= 4.399340992273176E-010
wq(20)= 2.229393645534151E-013
wq(14)= 2.481052088746362D-002
wq(15)= 3.243773342237853D-003
wq(16)= 2.283386360163528D-004
wq(17)= 7.802556478532063D-006
wq(18)= 1.086069370769280D-007
wq(19)= 4.399340992273176D-010
wq(20)= 2.229393645534151D-013
npts=20
! call gauher(xq,wq,npts)

125
src/ao_tc_eff_map/fit_j.irp.f
View File

@ -1,5 +1,40 @@
BEGIN_PROVIDER [ double precision, expo_j_xmu_1gauss ]
&BEGIN_PROVIDER [ double precision, coef_j_xmu_1gauss ]
implicit none
BEGIN_DOC
! Upper bound long range fit of F(x) = x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)
!
! with a single gaussian.
!
! Such a function can be used to screen integrals with F(x).
END_DOC
expo_j_xmu_1gauss = 0.5d0
coef_j_xmu_1gauss = 1.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, expo_erfc_gauss ]
implicit none
expo_erfc_gauss = 1.41211d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, expo_erfc_mu_gauss ]
implicit none
expo_erfc_mu_gauss = expo_erfc_gauss * mu_erf * mu_erf
END_PROVIDER
BEGIN_PROVIDER [ double precision, expo_good_j_mu_1gauss ]
&BEGIN_PROVIDER [ double precision, coef_good_j_mu_1gauss ]
implicit none
BEGIN_DOC
! exponent of Gaussian in order to obtain an upper bound of J(r12,mu)
!
! Can be used to scree integrals with J(r12,mu)
END_DOC
expo_good_j_mu_1gauss = 2.D0 * mu_erf * expo_j_xmu_1gauss
coef_good_j_mu_1gauss = 0.5d0/mu_erf * coef_j_xmu_1gauss
END_PROVIDER
BEGIN_PROVIDER [ double precision, expo_j_xmu, (n_fit_1_erf_x) ]
implicit none
BEGIN_DOC
@ -88,6 +123,36 @@ END_PROVIDER
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_x = (/ -0.01756495d0 , -0.01023623d0 , -0.06548959d0 , -0.03539446d0 , -0.17150646d0 , -0.15071096d0 , -0.11326834d0 /)
expo_gauss_j_mu_x = (/ 9.88572565d+02, 1.21363371d+04, 3.69794870d+01, 1.67364529d+02, 3.03962934d+00, 1.27854005d+00, 9.76383343d+00 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_x = (/ -0.11489205d0 , -0.16008968d0 , -0.12892456d0 , -0.04250838d0 , -0.0718451d0 , -0.02394051d0 , -0.00913353d0 , -0.01285182d0 /)
expo_gauss_j_mu_x = (/ 6.97632442d+00, 2.56010878d+00, 1.22760977d+00, 7.47697124d+01, 2.16104215d+01, 2.96549728d+02, 1.40773328d+04, 1.43335159d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_x = (/ /)
! expo_gauss_j_mu_x = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)
@ -189,6 +254,36 @@ END_PROVIDER
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_x_2 = (/ 0.05202849d0 , 0.01031081d0 , 0.04699157d0 , 0.01451002d0 , 0.07442576d0 , 0.02692033d0 , 0.09311842d0 /)
expo_gauss_j_mu_x_2 = (/ 3.04469415d+00, 1.40682034d+04, 7.45960945d+01, 1.43067466d+03, 2.16815661d+01, 2.95750306d+02, 7.23471236d+00 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_x_2 = (/ 0.00942115d0 , 0.07332421d0 , 0.0508308d0 , 0.08204949d0 , 0.0404099d0 , 0.03201288d0 , 0.01911313d0 , 0.01114732d0 /)
expo_gauss_j_mu_x_2 = (/ 1.56957321d+04, 1.52867810d+01, 4.36016903d+01, 5.96818956d+00, 2.85535269d+00, 1.36064008d+02, 4.71968910d+02, 1.92022350d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_x_2 = (/ /)
! expo_gauss_j_mu_x_2 = (/ /)
!
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)
@ -293,6 +388,36 @@ END_PROVIDER
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_1_erf = (/ -0.11853067d0 , -0.01522824d0 , -0.07419098d0 , -0.022202d0 , -0.12242283d0 , -0.04177571d0 , -0.16983107d0 /)
expo_gauss_j_mu_1_erf = (/ 2.74057056d+00, 1.37626591d+04, 6.65578663d+01, 1.34693031d+03, 1.90547699d+01, 2.69445390d+02, 6.31845879d+00/)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_1_erf = (/ -0.12263328d0 , -0.04965255d0 , -0.15463564d0 , -0.09675781d0 , -0.0807023d0 , -0.02923298d0 , -0.01381381d0 , -0.01675923d0 /)
expo_gauss_j_mu_1_erf = (/ 1.36101994d+01, 1.24908367d+02, 5.29061388d+00, 2.60692516d+00, 3.93396935d+01, 4.43071610d+02, 1.54902240d+04, 1.85170446d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_1_erf = (/ /)
! expo_gauss_j_mu_1_erf = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)

165
src/ao_tc_eff_map/potential.irp.f
View File

@ -1,59 +1,79 @@
! ---
BEGIN_PROVIDER [integer, n_gauss_eff_pot]
implicit none
BEGIN_DOC
! number of gaussians to represent the effective potential :
!
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
!
! Here (1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
n_gauss_eff_pot = n_max_fit_slat + 1
BEGIN_DOC
! number of gaussians to represent the effective potential :
!
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
!
! Here (1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
implicit none
n_gauss_eff_pot = ng_fit_jast + 1
END_PROVIDER
! ---
BEGIN_PROVIDER [integer, n_gauss_eff_pot_deriv]
implicit none
BEGIN_DOC
! V(r12) = -(1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
n_gauss_eff_pot_deriv = n_max_fit_slat
BEGIN_DOC
! V(r12) = -(1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
implicit none
n_gauss_eff_pot_deriv = ng_fit_jast
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, expo_gauss_eff_pot, (n_gauss_eff_pot)]
&BEGIN_PROVIDER [double precision, coef_gauss_eff_pot, (n_gauss_eff_pot)]
implicit none
BEGIN_DOC
! Coefficients and exponents of the Fit on Gaussians of V(X) = -(1 - erf(mu*X))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*X)^2)
!
! V(X) = \sum_{i=1,n_gauss_eff_pot} coef_gauss_eff_pot(i) * exp(-expo_gauss_eff_pot(i) * X^2)
!
! Relies on the fit proposed in Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
include 'constants.include.F'
integer :: i
! fit of the -0.25 * (1 - erf(mu*x))^2 with n_max_fit_slat gaussians
do i = 1, n_max_fit_slat
expo_gauss_eff_pot(i) = expo_gauss_1_erf_x_2(i)
coef_gauss_eff_pot(i) = -0.25d0 * coef_gauss_1_erf_x_2(i) ! -1/4 * (1 - erf(mu*x))^2
enddo
! Analytical Gaussian part of the potential: + 1/(\sqrt(pi)mu) * exp(-(mu*x)^2)
expo_gauss_eff_pot(n_max_fit_slat+1) = mu_erf * mu_erf
coef_gauss_eff_pot(n_max_fit_slat+1) = 1.d0 * mu_erf * inv_sq_pi
BEGIN_DOC
! Coefficients and exponents of the Fit on Gaussians of V(X) = -(1 - erf(mu*X))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*X)^2)
!
! V(X) = \sum_{i=1,n_gauss_eff_pot} coef_gauss_eff_pot(i) * exp(-expo_gauss_eff_pot(i) * X^2)
!
! Relies on the fit proposed in Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
include 'constants.include.F'
implicit none
integer :: i
! fit of the -0.25 * (1 - erf(mu*x))^2 with n_max_fit_slat gaussians
do i = 1, ng_fit_jast
expo_gauss_eff_pot(i) = expo_gauss_1_erf_x_2(i)
coef_gauss_eff_pot(i) = -0.25d0 * coef_gauss_1_erf_x_2(i) ! -1/4 * (1 - erf(mu*x))^2
enddo
! Analytical Gaussian part of the potential: + 1/(\sqrt(pi)mu) * exp(-(mu*x)^2)
expo_gauss_eff_pot(ng_fit_jast+1) = mu_erf * mu_erf
coef_gauss_eff_pot(ng_fit_jast+1) = 1.d0 * mu_erf * inv_sq_pi
END_PROVIDER
! ---
double precision function eff_pot_gauss(x, mu)
BEGIN_DOC
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
END_DOC
implicit none
double precision, intent(in) :: x, mu
eff_pot_gauss = mu/dsqrt(dacos(-1.d0)) * dexp(-mu*mu*x*x) - 0.25d0 * (1.d0 - derf(mu*x))**2.d0
double precision function eff_pot_gauss(x,mu)
implicit none
BEGIN_DOC
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
END_DOC
double precision, intent(in) :: x,mu
eff_pot_gauss = mu/dsqrt(dacos(-1.d0)) * dexp(-mu*mu*x*x) - 0.25d0 * (1.d0 - derf(mu*x))**2.d0
end
! -------------------------------------------------------------------------------------------------
! ---
@ -129,16 +149,19 @@ END_PROVIDER
! ---
double precision function fit_1_erf_x(x)
implicit none
double precision, intent(in) :: x
BEGIN_DOC
! fit_1_erf_x(x) = \sum_i c_i exp (-alpha_i x^2) \approx (1 - erf(mu*x))
END_DOC
integer :: i
fit_1_erf_x = 0.d0
do i = 1, n_max_fit_slat
fit_1_erf_x += dexp(-expo_gauss_1_erf_x(i) *x*x) * coef_gauss_1_erf_x(i)
enddo
BEGIN_DOC
! fit_1_erf_x(x) = \sum_i c_i exp (-alpha_i x^2) \approx (1 - erf(mu*x))
END_DOC
implicit none
integer :: i
double precision, intent(in) :: x
fit_1_erf_x = 0.d0
do i = 1, n_max_fit_slat
fit_1_erf_x += dexp(-expo_gauss_1_erf_x(i) *x*x) * coef_gauss_1_erf_x(i)
enddo
end
@ -165,7 +188,7 @@ end
expo_gauss_1_erf_x_2 = (/ 6.23519457d0 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
@ -175,7 +198,7 @@ end
expo_gauss_1_erf_x_2 = (/ 55.39184787d0, 3.92151407d0 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
@ -185,7 +208,7 @@ end
expo_gauss_1_erf_x_2 = (/ 19.90272209d0, 3.2671671d0 , 336.47320445d0 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
@ -195,7 +218,7 @@ end
expo_gauss_1_erf_x_2 = (/ 6467.28126d0, 46.9071990d0, 9.09617721d0, 2.76883328d0, 360.367093d0 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
@ -205,10 +228,40 @@ end
expo_gauss_1_erf_x_2 = (/ 2.54293498d+01, 1.40317872d+02, 7.14630801d+00, 2.65517675d+00, 1.45142619d+03, 1.00000000d+04 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_1_erf_x_2 = (/ 0.0213619d0 , 0.03221511d0 , 0.29966689d0 , 0.19178934d0 , 0.06154732d0 , 0.28214555d0 , 0.11125985d0 /)
expo_gauss_1_erf_x_2 = (/ 1.34727067d+04, 1.27166613d+03, 5.52584567d+00, 1.67753218d+01, 2.46145691d+02, 2.47971820d+00, 5.95141293d+01 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_1_erf_x_2 = (/ 0.28189124d0 , 0.19518669d0 , 0.12161735d0 , 0.24257438d0 , 0.07309656d0 , 0.042435d0 , 0.01926109d0 , 0.02393415d0 /)
expo_gauss_1_erf_x_2 = (/ 4.69795903d+00, 1.21379451d+01, 3.55527053d+01, 2.39227172d+00, 1.14827721d+02, 4.16320213d+02, 1.52813587d+04, 1.78516557d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_1_erf_x_2 = (/ /)
! expo_gauss_1_erf_x_2 = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)

112
src/bi_ort_ints/semi_num_ints_mo.irp.f
View File

@ -107,50 +107,69 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing int2_grad1_u12_ao_transp ...'
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(1,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(2,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(3,j,i,ipoint)
enddo
enddo
enddo
if(test_cycle_tc)then
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
enddo
enddo
enddo
else
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
endif
call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
implicit none
integer :: ipoint
double precision :: wall0, wall1
print*,'providing int2_grad1_u12_bimo_transp'
double precision :: wall0, wall1
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,'Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
!print *, ' providing int2_grad1_u12_bimo_transp'
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3, mo_num, mo_num )]
implicit none
integer :: i, j, ipoint
@ -165,35 +184,22 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_points_final_grid)]
! ---
BEGIN_DOC
!
! int2_grad1_u12_bimo(:,k,i,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \chi_k(r2) \phi_i(r2)
!
END_DOC
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
implicit none
integer :: ipoint
print*,'Wrong !!'
stop
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao,int2_grad1_u12_bimo)
!$OMP DO SCHEDULE (dynamic)
integer :: i, j, ipoint
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (1,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(1,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (2,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(2,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (3,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(3,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER

2
src/bi_ort_ints/three_body_ijm.irp.f
View File

@ -60,7 +60,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
!
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS for the first cyclic permutation
!
! three_e_3_idx_direct_bi_ort(m,j,i) = <mji|-L|jim>
! three_e_3_idx_cycle_1_bi_ort(m,j,i) = <mji|-L|jim>
!
! 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
!

4
src/bi_ort_ints/three_body_ijmk.irp.f
View File

@ -195,7 +195,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
!
! 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|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! 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
!
! 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
@ -241,7 +241,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
!
! 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|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! 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
!
! 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
!

6
src/bi_ort_ints/three_body_ijmkl.irp.f
View File

@ -7,7 +7,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
!
! 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) = <mjk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
! 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
@ -202,7 +202,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
!
! 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|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! 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
!
! 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
!
@ -251,7 +251,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
!
! 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|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! 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
!
! 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
!

43
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
View File

@ -15,7 +15,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
character*(128) :: name_file
three_body_ints_bi_ort = 0.d0
print*,'Providing the three_body_ints_bi_ort ...'
print *, ' Providing the three_body_ints_bi_ort ...'
call wall_time(wall0)
name_file = 'six_index_tensor'
@ -71,7 +71,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
END_DOC
@ -104,12 +104,11 @@ end subroutine give_integrals_3_body_bi_ort
! ---
subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
END_DOC
@ -170,3 +169,39 @@ end subroutine give_integrals_3_body_bi_ort_old
! ---
subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS
!
END_DOC
implicit none
integer, intent(in) :: n, l, k, m, j, i
double precision, intent(out) :: integral
integer :: ipoint
double precision :: weight
integral = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
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,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) )
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,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) )
integral += weight * aos_in_r_array_transp(ipoint,n) * aos_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_ao_t(ipoint,1,l,j) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
+ int2_grad1_u12_ao_t(ipoint,2,l,j) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
+ int2_grad1_u12_ao_t(ipoint,3,l,j) * int2_grad1_u12_ao_t(ipoint,3,k,i) )
enddo
end subroutine give_integrals_3_body_bi_ort_ao
! ---

49
src/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -199,3 +199,52 @@ 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_exchange, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! 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_anti(i,j) = J_ij - K_ij
END_DOC
integer :: i,j
double precision :: get_two_e_integral
mo_bi_ortho_tc_two_e_jj = 0.d0
mo_bi_ortho_tc_two_e_jj_exchange = 0.d0
do i=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_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)
enddo
enddo
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
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
END_PROVIDER

59
src/bi_ortho_mos/bi_density.irp.f
View File

@ -2,47 +2,68 @@
! ---
BEGIN_PROVIDER [double precision, TCSCF_bi_ort_dm_ao_alpha, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_alpha(i,j) = <Chi_0| a^dagger_i,alpha a_j,alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the alpha density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_alpha(i,j) = <Chi_0| a^dagger_i,alpha a_j,alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the alpha density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
PROVIDE mo_l_coef mo_r_coef
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
!, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_alpha, size(TCSCF_bi_ort_dm_ao_alpha, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao_beta, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_beta(i,j) = <Chi_0| a^dagger_i,beta a_j,beta |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the beta density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_beta(i,j) = <Chi_0| a^dagger_i,beta a_j,beta |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the beta density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
PROVIDE mo_l_coef mo_r_coef
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
!, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_beta, size(TCSCF_bi_ort_dm_ao_beta, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao(i,j) = <Chi_0| a^dagger_i,beta+alpha a_j,beta+alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the total electronic density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao(i,j) = <Chi_0| a^dagger_i,beta+alpha a_j,beta+alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the total electronic density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
ASSERT ( size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_alpha, 1) )
if( elec_alpha_num==elec_beta_num ) then
PROVIDE mo_l_coef mo_r_coef
ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_alpha, 1))
if(elec_alpha_num==elec_beta_num) then
TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_alpha
else
ASSERT ( size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_beta, 1))
ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_beta, 1))
TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_beta
endif
END_PROVIDER
! ---

47
src/bi_ortho_mos/mos_rl.irp.f
View File

@ -37,6 +37,52 @@ end subroutine ao_to_mo_bi_ortho
! ---
subroutine mo_to_ao_bi_ortho(A_mo, LDA_mo, A_ao, LDA_ao)
BEGIN_DOC
!
! mo_l_coef.T x A_ao x mo_r_coef = A_mo
! mo_l_coef.T x ao_overlap x mo_r_coef = I
!
! ==> A_ao = (ao_overlap x mo_r_coef) x A_mo x (ao_overlap x mo_l_coef).T
!
END_DOC
implicit none
integer, intent(in) :: LDA_ao, LDA_mo
double precision, intent(in) :: A_mo(LDA_mo,mo_num)
double precision, intent(out) :: A_ao(LDA_ao,ao_num)
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:)
! ao_overlap x mo_r_coef
allocate( tmp_1(ao_num,mo_num) )
call dgemm( 'N', 'N', ao_num, mo_num, ao_num, 1.d0 &
, ao_overlap, size(ao_overlap, 1), mo_r_coef, size(mo_r_coef, 1) &
, 0.d0, tmp_1, size(tmp_1, 1) )
! (ao_overlap x mo_r_coef) x A_mo
allocate( tmp_2(ao_num,mo_num) )
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
, tmp_1, size(tmp_1, 1), A_mo, LDA_mo &
, 0.d0, tmp_2, size(tmp_2, 1) )
! ao_overlap x mo_l_coef
tmp_1 = 0.d0
call dgemm( 'N', 'N', ao_num, mo_num, ao_num, 1.d0 &
, ao_overlap, size(ao_overlap, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, tmp_1, size(tmp_1, 1) )
! (ao_overlap x mo_r_coef) x A_mo x (ao_overlap x mo_l_coef).T
call dgemm( 'N', 'T', ao_num, ao_num, mo_num, 1.d0 &
, tmp_2, size(tmp_2, 1), tmp_1, size(tmp_1, 1) &
, 0.d0, A_ao, LDA_ao )
deallocate(tmp_1, tmp_2)
end subroutine mo_to_ao_bi_ortho
! ---
BEGIN_PROVIDER [ double precision, mo_r_coef, (ao_num, mo_num) ]
BEGIN_DOC
@ -175,3 +221,4 @@ END_PROVIDER
! ---

2
src/cas_based_on_top/two_body_dens_rout.irp.f
View File

@ -132,7 +132,7 @@ end
subroutine give_n2_cas(r1,r2,istate,n2_psi)
implicit none
BEGIN_DOC
! returns mu(r), f_psi, n2_psi for a general cas wave function
! returns n2_psi for a general cas wave function
END_DOC
integer, intent(in) :: istate
double precision, intent(in) :: r1(3),r2(3)

95
src/cipsi_tc_bi_ortho/fock_diag.irp.f Normal file
View File

@ -0,0 +1,95 @@
subroutine build_fock_tmp_tc(fock_diag_tmp,det_ref,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Build the diagonal of the Fock matrix corresponding to a generator
! determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det_ref(Nint,2)
double precision, intent(out) :: fock_diag_tmp(2,mo_num+1)
integer :: occ(Nint*bit_kind_size,2)
integer :: ne(2), i, j, ii, jj
double precision :: E0
! Compute Fock matrix diagonal elements
call bitstring_to_list_ab(det_ref,occ,Ne,Nint)
fock_diag_tmp = 0.d0
E0 = 0.d0
if (Ne(1) /= elec_alpha_num) then
print *, 'Error in build_fock_tmp_tc (alpha)', Ne(1), Ne(2)
call debug_det(det_ref,N_int)
stop -1
endif
if (Ne(2) /= elec_beta_num) then
print *, 'Error in build_fock_tmp_tc (beta)', Ne(1), Ne(2)
call debug_det(det_ref,N_int)
stop -1
endif
! Occupied MOs
do ii=1,elec_alpha_num
i = occ(ii,1)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
E0 = E0 + mo_one_e_integrals(i,i)
do jj=1,elec_alpha_num
j = occ(jj,1)
if (i==j) cycle
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
enddo
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
E0 = E0 + mo_two_e_integrals_jj(i,j)
enddo
enddo
do ii=1,elec_beta_num
i = occ(ii,2)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
E0 = E0 + mo_one_e_integrals(i,i)
do jj=1,elec_beta_num
j = occ(jj,2)
if (i==j) cycle
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
enddo
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
enddo
enddo
! Virtual MOs
do i=1,mo_num
if (fock_diag_tmp(1,i) /= 0.d0) cycle
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
enddo
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
enddo
enddo
do i=1,mo_num
if (fock_diag_tmp(2,i) /= 0.d0) cycle
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
enddo
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
enddo
enddo
fock_diag_tmp(1,mo_num+1) = E0
fock_diag_tmp(2,mo_num+1) = E0
end

612
src/cipsi_tc_bi_ortho/get_d.irp.f
View File

File diff suppressed because it is too large Load Diff

2
src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f
View File

@ -130,7 +130,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc psi_det_sorted_tc
PROVIDE psi_det_hii selection_weight pseudo_sym
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
PROVIDE excitation_beta_max excitation_alpha_max excitation_max

2
src/cipsi_tc_bi_ortho/run_selection_slave.irp.f
View File

@ -23,7 +23,7 @@ subroutine run_selection_slave(thread, iproc, energy)
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
PROVIDE psi_selectors_coef_transp psi_det_sorted_tc weight_selection
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc weight_selection
call pt2_alloc(pt2_data,N_states)

105
src/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -19,7 +19,7 @@ subroutine select_connected(i_generator, E0, pt2_data, b, subset, csubset)
allocate(fock_diag_tmp(2,mo_num+1))
call build_fock_tmp(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
call build_fock_tmp_tc(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
do k = 1, N_int
hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole), psi_det_generators(k,1,i_generator))
@ -81,7 +81,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
PROVIDE banned_excitation
@ -511,7 +511,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
integer(bit_kind) :: phasemask(N_int,2)
PROVIDE psi_selectors_coef_transp psi_det_sorted_tc
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
@ -564,29 +564,30 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
call get_d3_h ( det(1,1,i), bannedOrb, banned, mat , mask, p, sp, psi_selectors_coef_transp (1, interesting(i)) )
call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_m, mat_p, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
, psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) )
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
do j=2,N_int
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
! call get_d3_h ( det(1,1,i), bannedOrb, banned, mat , mask, p, sp, psi_selectors_coef_transp_tc (1, interesting(i)) )
! call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_m, mat_p, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
! , psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) )
!perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
!perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
!do j=2,N_int
! perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
! perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
!end do
!call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
!call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
!call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
!if(nt == 4) then
! call get_d2 (det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
! call get_pm2(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
!elseif(nt == 3) then
! call get_d1 (det(1,1,i), phasemask, bannedOrb, banned, mat , mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
! call get_pm1(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
!else
! call get_d0 (det(1,1,i), phasemask, bannedOrb, banned, mat , mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
! call get_pm0(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
!endif
call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
if(nt == 4) then
call get_d2 (det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
! call get_pm2(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
elseif(nt == 3) then
call get_d1 (det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
! call get_pm1(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
else
call get_d0 (det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
! call get_pm0(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
endif
elseif(nt == 4) then
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
@ -775,17 +776,63 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! call get_excitation_degree( HF_bitmask, det, degree, N_int)
! psi_h_alpha = mat_m(istate, p1, p2)
! alpha_h_psi = mat_p(istate, p1, p2)
double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp
psi_h_alpha_tmp = mat_m(istate, p1, p2)
alpha_h_psi_tmp = mat_p(istate, p1, p2)
!
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * leigvec_tc_bi_orth(iii,1)
alpha_h_psi += alpha_h_i * reigvec_tc_bi_orth(iii,1)
! psi_h_alpha += i_h_alpha * leigvec_tc_bi_orth(iii,1)
! alpha_h_psi += alpha_h_i * reigvec_tc_bi_orth(iii,1)
psi_h_alpha += i_h_alpha * 1.d0
alpha_h_psi += alpha_h_i * 1.d0
enddo
! print*,'---',p1,p2
! call debug_det(det,N_int)
! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi
! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp
! if(dabs(psi_h_alpha - psi_h_alpha_tmp).gt.1.d-10 .or. dabs(alpha_h_psi - alpha_h_psi_tmp).gt.1.d-10)then
! if(dabs(psi_h_alpha_tmp*alpha_h_psi_tmp).gt.1.d+10)then
if(dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp).gt.1.d-10)then
! print*,'---'
! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi
! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp
call debug_det(det,N_int)
print*,dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp),psi_h_alpha *alpha_h_psi,psi_h_alpha_tmp*alpha_h_psi_tmp
print*,'-- Good '
print*, psi_h_alpha, alpha_h_psi
print*,'-- bad '
print*,psi_h_alpha_tmp,alpha_h_psi_tmp
print*,'-- details good'
double precision :: accu_1, accu_2
accu_1 = 0.d0
accu_2 = 0.d0
do iii = 1, N_det
call get_excitation_degree( psi_det(1,1,iii), det, degree, N_int)
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
print*,iii,degree,i_h_alpha,alpha_h_i
accu_1 += i_h_alpha
accu_2 += alpha_h_i
print*,accu_1,accu_2
enddo
! if(dabs(psi_h_alpha*alpha_h_psi).gt.1.d-10)then
! print*,p1,p2
! print*,det(1,1), det(1,2)
! call debug_det(det,N_int)
! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi
! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp
! print*, dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp),&
! psi_h_alpha *alpha_h_psi,psi_h_alpha_tmp*alpha_h_psi_tmp
stop
endif
! endif
! stop
! endif
!if(alpha_h_psi*psi_h_alpha/delta_E.gt.1.d-10)then
! print*, 'E0,Hii,E_shift'

8
src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
View File

@ -44,9 +44,10 @@ subroutine run_stochastic_cipsi
pt2_data % overlap= 0.d0
pt2_data % variance = huge(1.e0)
if (s2_eig) then
call make_s2_eigenfunction
endif
!!!! WARNING !!!! SEEMS TO BE PROBLEM WTH make_s2_eigenfunction !!!! THE DETERMINANTS CAN APPEAR TWICE IN THE WFT DURING SELECTION
! if (s2_eig) then
! call make_s2_eigenfunction
! endif
print_pt2 = .False.
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
! call routine_save_right
@ -89,6 +90,7 @@ subroutine run_stochastic_cipsi
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
stop
N_iter += 1

89
src/cisd/cisd.irp.f
View File

@ -47,6 +47,36 @@ program cisd
PROVIDE N_states
read_wf = .False.
SOFT_TOUCH read_wf
!
! integer :: i,k
!
! if(pseudo_sym)then
! call H_apply_cisd_sym
! else
! call H_apply_cisd
! endif
! double precision :: r1, r2
! double precision, allocatable :: U_csf(:,:)
!
! allocate(U_csf(N_csf,N_states))
! U_csf = 0.d0
! do k=1,N_states
! do i=1,N_csf
! call random_number(r1)
! call random_number(r2)
! r1 = dsqrt(-2.d0*dlog(r1))
! r2 = dacos(-1.d0)*2.d0*r2
! U_csf(i,k) = r1*dcos(r2)
! enddo
! U_csf(k,k) = U_csf(k,k) +10000.d0
! enddo
! do k=1,N_states
! call normalize(U_csf(1,k),N_csf)
! enddo
! call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
! deallocate(U_csf)
! SOFT_TOUCH psi_coef
call run
end
@ -69,7 +99,9 @@ subroutine run
do i = 1,N_states
k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
if (elec_alpha_num + elec_beta_num >= 4) then
cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
endif
enddo
print *, 'N_det = ', N_det
print*,''
@ -78,26 +110,43 @@ subroutine run
do i = 1,N_states
print *, i, CI_energy(i)
enddo
print*,''
print*,'******************************'
print *, 'CISD+Q Energies'
do i = 1,N_states
print *, i, cisdq(i)
enddo
if (elec_alpha_num + elec_beta_num >= 4) then
print*,''
print*,'******************************'
print *, 'CISD+Q Energies'
do i = 1,N_states
print *, i, cisdq(i)
enddo
endif
if (N_states > 1) then
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD+Q)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
(cisdq(i) - cisdq(1)) / 0.0367502d0
enddo
if (elec_alpha_num + elec_beta_num >= 4) then
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD+Q)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
(cisdq(i) - cisdq(1)) * ha_to_ev
enddo
else
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev
enddo
endif
endif
end

2
src/csf/configuration_CI_sigma_helpers.irp.f
View File

@ -1155,7 +1155,7 @@ END_PROVIDER
!end do
if(.NOT. pqExistsQ) then
tableUniqueAlphas(p,q) = .TRUE.
tableUniqueAlphas(pp,qq) = .TRUE.
!print *,p,q
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)

19
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -264,29 +264,20 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! ===================
converged = .False.
call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),U_csf(1,1))
do k=N_st+1,N_st_diag
do i=1,sze
do i=1,sze_csf
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
U_csf(i,k) = r1*dcos(r2) * u_csf(i,k-N_st)
enddo
u_in(k,k) = u_in(k,k) + 10.d0
U_csf(k,k) = u_csf(k,k) + 10.d0
enddo
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
call normalize(U_csf(1,k),sze_csf)
enddo
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
! Make random verctors eigenstates of S2
call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
do while (.not.converged)

18
src/determinants/determinants.irp.f
View File

@ -77,14 +77,18 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
END_DOC
PROVIDE ezfio_filename
logical :: exists
if (mpi_master) then
call ezfio_has_determinants_n_det(exists)
if (exists) then
call ezfio_get_determinants_n_det(psi_det_size)
else
psi_det_size = 1
psi_det_size = N_states
PROVIDE mpi_master
if (read_wf) then
if (mpi_master) then
call ezfio_has_determinants_n_det(exists)
if (exists) then
call ezfio_get_determinants_n_det(psi_det_size)
else
psi_det_size = N_states
endif
call write_int(6,psi_det_size,'Dimension of the psi arrays')
endif
call write_int(6,psi_det_size,'Dimension of the psi arrays')
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank

1
src/determinants/filter_connected.irp.f
View File

@ -96,7 +96,6 @@ subroutine filter_not_connected(key1,key2,Nint,sze,idx)
idx(0) = l-1
end
subroutine filter_connected(key1,key2,Nint,sze,idx)
use bitmasks
implicit none

2
src/determinants/single_excitations.irp.f
View File

@ -28,7 +28,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
integer :: occ_virt(N_int*bit_kind_size,2)
integer(bit_kind) :: key_test(N_int)
integer(bit_kind) :: key_virt(N_int,2)
fock_operator_closed_shell_ref_bitmask = 0.d0
call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
do i = 1, N_int
key_virt(i,1) = full_ijkl_bitmask(i)

31
src/determinants/slater_rules.irp.f
View File

@ -3,8 +3,27 @@ subroutine get_excitation_degree(key1,key2,degree,Nint)
include 'utils/constants.include.F'
implicit none
BEGIN_DOC
! Returns the excitation degree between two determinants.
! This function calculates the excitation degree between two
! determinants, which is half the number of bits that are different between the two
! determinants. The function takes four arguments:
!
! * key1: An integer array of length Nint*2, representing the first determinant.
!
! * key2: An integer array of length Nint*2, representing the second determinant.
!
! * degree: An integer, passed by reference, that will store the calculated excitation degree.
!
! * Nint: An integer representing the number of integers in each of the key1 and key2 arrays.
!
! It starts a select case block that depends on the value of Nint.
! In each case, the function first calculates the bitwise XOR of each
! corresponding pair of elements in key1 and key2, storing the results in the
! xorvec array. It then calculates the number of bits set (using the popcnt
! function) for each element in xorvec, and sums these counts up. This sum is
! stored in the degree variable.
! Finally, the degree variable is right-shifted by 1 bit to divide the result by 2.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key1(Nint*2)
integer(bit_kind), intent(in) :: key2(Nint*2)
@ -107,6 +126,8 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
return
case(0)
! Avoid uninitialized phase
phase = 1d0
return
end select
@ -1790,12 +1811,12 @@ double precision function diag_H_mat_elem(det_in,Nint)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
ASSERT (tmp(1) == nexc(1))
ASSERT (tmp(2) == nexc(2))
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
!DIR$ FORCEINLINE
call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
ASSERT (tmp(1) == nexc(1))
ASSERT (tmp(2) == nexc(2))
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
det_tmp = ref_bitmask
do ispin=1,2

164
src/determinants/sparse_mat.irp.f Normal file
View File

@ -0,0 +1,164 @@
use bitmasks
subroutine filter_connected_array(key1,key2,ld,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Filters out the determinants that are not connected by H
!
! returns the array idx which contains the index of the
!
! determinants in the array key1 that interact
!
! via the H operator with key2.
!
! idx(0) is the number of determinants that interact with key1
END_DOC
integer, intent(in) :: Nint, ld,sze
integer(bit_kind), intent(in) :: key1(Nint,2,ld)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer :: i,j,l
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (sze >= 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
+ popcnt( xor( key1(1,2,i), key2(1,2)))
! print*,degree_x2
if (degree_x2 > 4) then
cycle
else
idx(l) = i
l = l+1
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 > 4) then
cycle
else
idx(l) = i
l = l+1
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 > 4) then
cycle
else
idx(l) = i
l = l+1
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DIR$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
idx(l) = i
l = l+1
endif
enddo
endif
idx(0) = l-1
! print*,'idx(0) = ',idx(0)
end
BEGIN_PROVIDER [ integer, n_sparse_mat]
&BEGIN_PROVIDER [ integer, n_connected_per_det, (N_det)]
&BEGIN_PROVIDER [ integer, n_max_connected_per_det]
implicit none
BEGIN_DOC
! n_sparse_mat = total number of connections in the CI matrix
!
! n_connected_per_det(i) = number of connected determinants to the determinant psi_det(1,1,i)
!
! n_max_connected_per_det = maximum number of connected determinants
END_DOC
integer, allocatable :: idx(:)
allocate(idx(0:N_det))
integer :: i
n_sparse_mat = 0
do i = 1, N_det
call filter_connected_array(psi_det_sorted,psi_det_sorted(1,1,i),psi_det_size,N_int,N_det,idx)
n_connected_per_det(i) = idx(0)
n_sparse_mat += idx(0)
enddo
n_max_connected_per_det = maxval(n_connected_per_det)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), connected_det_per_det, (N_int,2,n_max_connected_per_det,N_det)]
&BEGIN_PROVIDER [ integer(bit_kind), list_connected_det_per_det, (n_max_connected_per_det,N_det)]
implicit none
BEGIN_DOC
! connected_det_per_det(:,:,j,i) = jth connected determinant to the determinant psi_det(:,:,i)
!
! list_connected_det_per_det(j,i) = index of jth determinant in psi_det which is connected to psi_det(:,:,i)
END_DOC
integer, allocatable :: idx(:)
allocate(idx(0:N_det))
integer :: i,j
do i = 1, N_det
call filter_connected_array(psi_det_sorted,psi_det_sorted(1,1,i),psi_det_size,N_int,N_det,idx)
do j = 1, idx(0)
connected_det_per_det(1:N_int,1:2,j,i) = psi_det_sorted(1:N_int,1:2,idx(j))
list_connected_det_per_det(j,i) = idx(j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, sparse_h_mat, (n_max_connected_per_det, N_det)]
implicit none
BEGIN_DOC
! sparse matrix format
!
! sparse_h_mat(j,i) = matrix element between the jth connected determinant and psi_det(:,:,i)
END_DOC
integer :: i,j
double precision :: hij
do i = 1, N_det
do j = 1, n_connected_per_det(i)
call i_H_j(psi_det(1,1,i),connected_det_per_det(1,1,j,i),N_int,hij)
sparse_h_mat(j,i) = hij
enddo
enddo
END_PROVIDER

41
src/dft_utils_in_r/ao_in_r.irp.f
View File

@ -40,6 +40,47 @@
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_extra, (ao_num,n_points_extra_final_grid)]
implicit none
BEGIN_DOC
! aos_in_r_array_extra(i,j) = value of the ith ao on the jth grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,aos_array,j) &
!$OMP SHARED(aos_in_r_array_extra,n_points_extra_final_grid,ao_num,final_grid_points_extra)
do i = 1, n_points_extra_final_grid
r(1) = final_grid_points_extra(1,i)
r(2) = final_grid_points_extra(2,i)
r(3) = final_grid_points_extra(3,i)
call give_all_aos_at_r(r,aos_array)
do j = 1, ao_num
aos_in_r_array_extra(j,i) = aos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_extra_transp, (n_points_extra_final_grid,ao_num)]
implicit none
BEGIN_DOC
! aos_in_r_array_extra_transp(i,j) = value of the jth ao on the ith grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
do i = 1, n_points_extra_final_grid
do j = 1, ao_num
aos_in_r_array_extra_transp(i,j) = aos_in_r_array_extra(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
implicit none

155
src/dft_utils_in_r/ao_prod_mlti_pl.irp.f Normal file
View File

@ -0,0 +1,155 @@
BEGIN_PROVIDER [ double precision, ao_abs_int_grid, (ao_num)]
implicit none
BEGIN_DOC
! ao_abs_int_grid(i) = \int dr |phi_i(r) |
END_DOC
integer :: i,j,ipoint
double precision :: contrib, weight,r(3)
ao_abs_int_grid = 0.D0
do ipoint = 1,n_points_final_grid
r(:) = final_grid_points(:,ipoint)
weight = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
contrib = dabs(aos_in_r_array(i,ipoint)) * weight
ao_abs_int_grid(i) += contrib
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_overlap_abs_grid, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! ao_overlap_abs_grid(j,i) = \int dr |phi_i(r) phi_j(r)|
END_DOC
integer :: i,j,ipoint
double precision :: contrib, weight,r(3)
ao_overlap_abs_grid = 0.D0
do ipoint = 1,n_points_final_grid
r(:) = final_grid_points(:,ipoint)
weight = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
ao_overlap_abs_grid(j,i) += contrib
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_prod_center, (3, ao_num, ao_num)]
implicit none
BEGIN_DOC
! ao_prod_center(1:3,j,i) = \int dr |phi_i(r) phi_j(r)| x/y/z / \int |phi_i(r) phi_j(r)|
!
! if \int |phi_i(r) phi_j(r)| < 1.d-10 then ao_prod_center = 10000.
END_DOC
integer :: i,j,m,ipoint
double precision :: contrib, weight,r(3)
ao_prod_center = 0.D0
do ipoint = 1,n_points_final_grid
r(:) = final_grid_points(:,ipoint)
weight = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
do m = 1, 3
ao_prod_center(m,j,i) += contrib * r(m)
enddo
enddo
enddo
enddo
do i = 1, ao_num
do j = 1, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).gt.1.d-10)then
do m = 1, 3
ao_prod_center(m,j,i) *= 1.d0/ao_overlap_abs_grid(j,i)
enddo
else
do m = 1, 3
ao_prod_center(m,j,i) = 10000.d0
enddo
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_prod_abs_r, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! ao_prod_abs_r(i,j) = \int |phi_i(r) phi_j(r)| dsqrt((x - <|i|x|j|>)^2 + (y - <|i|y|j|>)^2 +(z - <|i|z|j|>)^2) / \int |phi_i(r) phi_j(r)|
!
END_DOC
ao_prod_abs_r = 0.d0
integer :: i,j,m,ipoint
double precision :: contrib, weight,r(3),contrib_x2
do ipoint = 1,n_points_final_grid
r(:) = final_grid_points(:,ipoint)
weight = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
contrib_x2 = 0.d0
do m = 1, 3
contrib_x2 += (r(m) - ao_prod_center(m,j,i)) * (r(m) - ao_prod_center(m,j,i))
enddo
contrib_x2 = dsqrt(contrib_x2)
ao_prod_abs_r(j,i) += contrib * contrib_x2
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_prod_sigma, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! Gaussian exponent reproducing the product |chi_i(r) chi_j(r)|
!
! Therefore |chi_i(r) chi_j(r)| \approx e^{-ao_prod_sigma(j,i) (r - ao_prod_center(1:3,j,i))**2}
END_DOC
integer :: i,j
double precision :: pi,alpha
pi = dacos(-1.d0)
do i = 1, ao_num
do j = 1, ao_num
! if(dabs(ao_overlap_abs_grid(j,i)).gt.1.d-5)then
alpha = 1.d0/pi * (2.d0*ao_overlap_abs_grid(j,i)/ao_prod_abs_r(j,i))**2
ao_prod_sigma(j,i) = alpha
! endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_prod_dist_grid, (ao_num, ao_num, n_points_final_grid)]
implicit none
BEGIN_DOC
! ao_prod_dist_grid(j,i,ipoint) = distance between the center of |phi_i(r) phi_j(r)| and the grid point r(ipoint)
END_DOC
integer :: i,j,m,ipoint
double precision :: distance,r(3)
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
do i = 1, ao_num
do j = 1, ao_num
distance = 0.d0
do m = 1, 3
distance += (ao_prod_center(m,j,i) - r(m))*(ao_prod_center(m,j,i) - r(m))
enddo
distance = dsqrt(distance)
ao_prod_dist_grid(j,i,ipoint) = distance
enddo
enddo
enddo
END_PROVIDER
!BEGIN_PROVIDER [ double precision, ao_abs_prod_j1b, (ao_num, ao_num)]
! implicit none
!
!END_PROVIDER

10
src/fci_tc_bi/selectors.irp.f
View File

@ -32,6 +32,7 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_tc, (psi_selectors_size,2,N_states) ]
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|psi> for perturbation.
@ -47,12 +48,17 @@ END_PROVIDER
do k=1,N_states
do i=1,N_det_selectors
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
! psi_selectors_coef_tc(i,1,k) = psi_r_coef_sorted_bi_ortho(i,k)
! psi_selectors_coef_tc(i,2,k) = psi_l_coef_sorted_bi_ortho(i,k)
psi_selectors_coef_tc(i,1,k) = 1.d0
psi_selectors_coef_tc(i,2,k) = 1.d0
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp_tc, (N_states,2,psi_selectors_size) ]
implicit none
BEGIN_DOC
! Transposed psi_selectors
@ -62,6 +68,8 @@ BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_sele
do i=1,N_det_selectors
do k=1,N_states
psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
psi_selectors_coef_transp_tc(k,1,i) = psi_selectors_coef_tc(i,1,k)
psi_selectors_coef_transp_tc(k,2,i) = psi_selectors_coef_tc(i,2,k)
enddo
enddo
END_PROVIDER

25
src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -1,12 +1,27 @@
! ---
BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
use map_module
implicit none
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
BEGIN_DOC
! Alpha and Beta Fock matrices in AO basis set
!
! 2-e part of alpha and beta Fock matrices (F^{a} & F^{b}) in AO basis set
!
! F^{a} = h + G^{a}
! F^{b} = h + G^{b}
!
! where :
! F^{a} = J^{a} + J^{b} - K^{a} ==> G_{ij}^{a} = \sum_{k,l} P_{kl} (kl|ij) - P_{kl}^{a} (ki|lj)
! F^{b} = J^{a} + J^{b} - K^{b} ==> G_{ij}^{b} = \sum_{k,l} P_{kl} (kl|ij) - P_{kl}^{b} (ki|lj)
!
! and P_{kl} = P_{kl}^{a} + P_{kl}^{b}
!
END_DOC
use map_module
implicit none
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
@ -153,6 +168,8 @@
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none

19
src/hartree_fock/scf.irp.f
View File

@ -68,20 +68,29 @@ subroutine create_guess
endif
end
subroutine run
! ---
subroutine run()
BEGIN_DOC
! Run SCF calculation
! Run SCF calculation
END_DOC
use bitmasks
implicit none
integer :: i_it, i, j, k
mo_label = 'Orthonormalized'
call Roothaan_Hall_SCF
PROVIDE scf_algorithm
if(scf_algorithm .eq. "DIIS") then
call Roothaan_Hall_SCF()
elseif(scf_algorithm .eq. "Simple") then
call Roothaan_Hall_SCF_Simple()
else
print *, scf_algorithm, ' not implemented yet'
endif
call ezfio_set_hartree_fock_energy(SCF_energy)
end

22
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -38,7 +38,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
print*, 'MO integrals provided'
return
else
PROVIDE ao_two_e_integrals_in_map
PROVIDE ao_two_e_integrals_in_map
endif
print *, ''
@ -245,18 +245,16 @@ subroutine add_integrals_to_map(mask_ijkl)
return
endif
double precision :: accu_bis
accu_bis = 0.d0
call wall_time(wall_1)
size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num)
size_buffer = min(mo_num*mo_num*mo_num,8000000)
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, &
!$OMP mo_coef_transp, &
@ -434,10 +432,10 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP END DO NOWAIT
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
if (n_integrals > 0) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
endif
deallocate(buffer_i, buffer_value)
!$OMP END PARALLEL
call map_merge(mo_integrals_map)
@ -527,12 +525,10 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
call wall_time(wall_1)
call cpu_time(cpu_1)
double precision :: accu_bis
accu_bis = 0.d0
!$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k, &
!$OMP mo_coef_transp, &
@ -730,8 +726,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
!$OMP END DO NOWAIT
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
deallocate(buffer_i, buffer_value)

195
src/non_h_ints_mu/debug_integ_jmu_modif.irp.f
View File

@ -17,7 +17,7 @@ program debug_integ_jmu_modif
PROVIDE mu_erf j1b_pen
call test_v_ij_u_cst_mu_j1b()
! call test_v_ij_u_cst_mu_j1b()
! call test_v_ij_erf_rk_cst_mu_j1b()
! call test_x_v_ij_erf_rk_cst_mu_j1b()
! call test_int2_u2_j1b2()
@ -31,6 +31,9 @@ program debug_integ_jmu_modif
! call test_u12_grad1_u12_j1b_grad1_j1b()
! !call test_gradu_squared_u_ij_mu()
!call test_vect_overlap_gauss_r12_ao()
call test_vect_overlap_gauss_r12_ao_with1s()
end
! ---
@ -303,7 +306,7 @@ subroutine test_int2_grad1_u12_ao()
call num_int2_grad1_u12_ao(i, j, ipoint, integ)
i_exc = int2_grad1_u12_ao(1,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -315,7 +318,7 @@ subroutine test_int2_grad1_u12_ao()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = int2_grad1_u12_ao(2,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -327,7 +330,7 @@ subroutine test_int2_grad1_u12_ao()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = int2_grad1_u12_ao(3,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -379,7 +382,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
call num_int2_u_grad1u_total_j1b2(i, j, ipoint, integ)
i_exc = x * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(1,i,j,ipoint)
i_exc = x * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -391,7 +394,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = y * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(2,i,j,ipoint)
i_exc = y * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -403,7 +406,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = z * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(3,i,j,ipoint)
i_exc = z * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -595,7 +598,183 @@ subroutine test_u12_grad1_u12_j1b_grad1_j1b()
print*, ' normalz = ', normalz
return
end subroutine test_u12_grad1_u12_j1b_grad1_j1b,
end subroutine test_u12_grad1_u12_j1b_grad1_j1b
! ---
subroutine test_vect_overlap_gauss_r12_ao()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: expo_fit, r(3)
double precision, allocatable :: I_vec(:,:,:), I_ref(:,:,:), int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao
print *, ' test_vect_overlap_gauss_r12_ao ...'
provide mu_erf final_grid_points_transp j1b_pen
expo_fit = expo_gauss_j_mu_x_2(1)
! ---
allocate(int_fit_v(n_points_final_grid))
allocate(I_vec(ao_num,ao_num,n_points_final_grid))
I_vec = 0.d0
do i = 1, ao_num
do j = 1, ao_num
call overlap_gauss_r12_ao_v(final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
do ipoint = 1, n_points_final_grid
I_vec(j,i,ipoint) = int_fit_v(ipoint)
enddo
enddo
enddo
! ---
allocate(I_ref(ao_num,ao_num,n_points_final_grid))
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 = 1, ao_num
I_ref(j,i,ipoint) = overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo
enddo
enddo
! ---
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = I_ref(i,j,ipoint)
i_num = I_vec(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
!acc_ij = dabs(i_exc - i_num) / dabs(i_exc)
if(acc_ij .gt. eps_ij) then
print *, ' problem in overlap_gauss_r12_ao_v on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
stop
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_vect_overlap_gauss_r12_ao
! ---
subroutine test_vect_overlap_gauss_r12_ao_with1s()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: expo_fit, r(3), beta, B_center(3)
double precision, allocatable :: I_vec(:,:,:), I_ref(:,:,:), int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao_with1s
print *, ' test_vect_overlap_gauss_r12_ao_with1s ...'
provide mu_erf final_grid_points_transp j1b_pen
expo_fit = expo_gauss_j_mu_x_2(1)
beta = List_all_comb_b3_expo (2)
B_center(1) = List_all_comb_b3_cent(1,2)
B_center(2) = List_all_comb_b3_cent(2,2)
B_center(3) = List_all_comb_b3_cent(3,2)
! ---
allocate(int_fit_v(n_points_final_grid))
allocate(I_vec(ao_num,ao_num,n_points_final_grid))
I_vec = 0.d0
do i = 1, ao_num
do j = 1, ao_num
call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
do ipoint = 1, n_points_final_grid
I_vec(j,i,ipoint) = int_fit_v(ipoint)
enddo
enddo
enddo
! ---
allocate(I_ref(ao_num,ao_num,n_points_final_grid))
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 = 1, ao_num
I_ref(j,i,ipoint) = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
enddo
enddo
enddo
! ---
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = I_ref(i,j,ipoint)
i_num = I_vec(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
!acc_ij = dabs(i_exc - i_num) / dabs(i_exc)
if(acc_ij .gt. eps_ij) then
print *, ' problem in overlap_gauss_r12_ao_v on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
stop
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_vect_overlap_gauss_r12_ao

123
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -70,9 +70,9 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi
gradu_squared_u_ij_mu(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2(i,j,ipoint) &
+ tmp2 * int2_u2_j1b2 (i,j,ipoint) &
+ tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(1,i,j,ipoint) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(2,i,j,ipoint) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(3,i,j,ipoint)
+ tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
@ -104,11 +104,11 @@ END_PROVIDER
! ---
!BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
!BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
!
! BEGIN_DOC
! !
! ! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! ! tc_grad_square_ao_loop(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! !
! END_DOC
!
@ -142,8 +142,8 @@ END_PROVIDER
! do l = 1, ao_num
! do i = 1, ao_num
! do k = 1, ao_num
! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! !write(11,*) tc_grad_square_ao(k,i,l,j)
! tc_grad_square_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! !write(11,*) tc_grad_square_ao_loop(k,i,l,j)
! enddo
! enddo
! enddo
@ -155,19 +155,23 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! tc_grad_square_ao_loop(k,i,l,j) = 1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), bc_mat(:,:,:,:)
print*, ' providing tc_grad_square_ao_loop ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
allocate(bc_mat(ao_num,ao_num,ao_num,ao_num))
@ -177,10 +181,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
weight1 = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
!ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
ao_i_r = weight1 * aos_in_r_array(i,ipoint)
do k = 1, ao_num
ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
!ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
ao_ik_r = ao_i_r * aos_in_r_array(k,ipoint)
do j = 1, ao_num
do l = 1, ao_num
@ -196,7 +202,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + bc_mat(k,i,l,j)
tc_grad_square_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + bc_mat(k,i,l,j)
enddo
enddo
enddo
@ -205,6 +211,9 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
deallocate(ac_mat)
deallocate(bc_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_loop = ', time1 - time0
END_PROVIDER
! ---
@ -290,6 +299,7 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_
END_PROVIDER
! ---
! ---
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, n_points_final_grid) ]
@ -328,9 +338,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
tmp9 = int2_u_grad1u_j1b2(i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(1,i,j,ipoint) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(2,i,j,ipoint) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(3,i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
@ -342,3 +352,86 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao(k,i,l,j) = 1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(l,j,ipoint) + 0.5d0 * grad12_j12(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
deallocate(tmp, b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_square_ao, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
END_PROVIDER
! ---

221
src/non_h_ints_mu/grad_squared_manu.irp.f Normal file
View File

@ -0,0 +1,221 @@
BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao_test(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao_test ...'
call wall_time(time0)
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
deallocate(tmp, b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_square_ao_test, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j
double precision :: tmp_x, tmp_y, tmp_z
double precision :: tmp1
double precision :: time0, time1
print*, ' providing u12sq_j1bsq_test ...'
call wall_time(time0)
do ipoint = 1, n_points_final_grid
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
tmp1 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
do j = 1, ao_num
do i = 1, ao_num
u12sq_j1bsq_test(i,j,ipoint) = tmp1 * int2_u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(time1)
print*, ' Wall time for u12sq_j1bsq_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: x, y, z
double precision :: tmp_v, tmp_x, tmp_y, tmp_z
double precision :: tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
print*, ' providing u12_grad1_u12_j1b_grad1_j1b_test ...'
provide int2_u_grad1u_x_j1b2_test
call wall_time(time0)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp_v = v_1b (ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
tmp3 = tmp_v * tmp_x
tmp4 = tmp_v * tmp_y
tmp5 = tmp_v * tmp_z
tmp6 = -x * tmp3
tmp7 = -y * tmp4
tmp8 = -z * tmp5
do j = 1, ao_num
do i = 1, ao_num
tmp9 = int2_u_grad1u_j1b2_test(i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b_test(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(time1)
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: r(3), delta, coef
double precision :: tmp1
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
provide int2_grad1u2_grad2u2_j1b2_test
print*, ' providing grad12_j12_test ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
tmp1 = v_1b(ipoint)
tmp1 = tmp1 * tmp1
do j = 1, ao_num
do i = 1, ao_num
grad12_j12_test(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
else
grad12_j12_test = 0.d0
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 j = 1, ao_num
do i = 1, ao_num
do igauss = 1, n_max_fit_slat
delta = expo_gauss_1_erf_x_2(igauss)
coef = coef_gauss_1_erf_x_2(igauss)
grad12_j12_test(i,j,ipoint) += -0.25d0 * coef * overlap_gauss_r12_ao(r, delta, i, j)
enddo
enddo
enddo
enddo
endif
call wall_time(time1)
print*, ' Wall time for grad12_j12_test = ', time1 - time0
END_PROVIDER
! ---

17
src/non_h_ints_mu/j12_nucl_utils.irp.f
View File

@ -237,6 +237,23 @@ end function j12_mu
! ---
double precision function j12_mu_r12(r12)
include 'constants.include.F'
implicit none
double precision, intent(in) :: r12
double precision :: mu_r12
mu_r12 = mu_erf * r12
j12_mu_r12 = 0.5d0 * r12 * (1.d0 - derf(mu_r12)) - inv_sq_pi_2 * dexp(-mu_r12*mu_r12) / mu_erf
return
end function j12_mu_r12
! ---
double precision function j12_mu_gauss(r1, r2)
implicit none

287
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -1,22 +1,21 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u12_ao(:,i,j,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! int2_grad1_u12_ao(:,i,j,ipoint) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,:) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! = 0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
!
! if J(r1,r2) = u12 x v1 x v2
!
! int2_grad1_u12_ao(:,i,j,ipoint) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! int2_grad1_u12_ao(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
@ -25,6 +24,95 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_poin
!
END_DOC
implicit none
integer :: ipoint, i, j
double precision :: time0, time1
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
print*, ' providing int2_grad1_u12_ao ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = 0.5d0 * v_1b(ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
else
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,1)
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,2)
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,3)
enddo
enddo
enddo
int2_grad1_u12_ao *= 0.5d0
endif
call wall_time(time1)
print*, ' Wall time for int2_grad1_u12_ao = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int1_grad2_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int1_grad2_u12_ao(:,i,j,ipoint) = \int dr1 [-1 * \grad_r2 J(r1,r2)] \phi_i(r1) \phi_j(r1)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! int1_grad2_u12_ao(:,i,j,ipoint) = +0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r1) \phi_j(r1)
! = -0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
! = -int2_grad1_u12_ao(i,j,ipoint,:)
!
! if J(r1,r2) = u12 x v1 x v2
!
! int1_grad2_u12_ao(:,i,j,ipoint) = v2 x [ 0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] v1 \phi_i(r1) \phi_j(r1) ]
! - \grad_2 v2 x [ \int dr1 u12 v1 \phi_i(r1) \phi_j(r1) ]
! = -0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! + 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
!
!
END_DOC
implicit none
integer :: ipoint, i, j
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
@ -49,32 +137,16 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_poin
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
int2_grad1_u12_ao(1,i,j,ipoint) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(1,i,j,ipoint) - tmp2 * tmp_x
int2_grad1_u12_ao(2,i,j,ipoint) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(2,i,j,ipoint) - tmp2 * tmp_y
int2_grad1_u12_ao(3,i,j,ipoint) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(3,i,j,ipoint) - tmp2 * tmp_z
int1_grad2_u12_ao(1,i,j,ipoint) = -tmp1 * x + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
int1_grad2_u12_ao(2,i,j,ipoint) = -tmp1 * y + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
int1_grad2_u12_ao(3,i,j,ipoint) = -tmp1 * z + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
else
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao(1,i,j,ipoint) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(1,i,j,ipoint)
int2_grad1_u12_ao(2,i,j,ipoint) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(2,i,j,ipoint)
int2_grad1_u12_ao(3,i,j,ipoint) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(3,i,j,ipoint)
enddo
enddo
enddo
int2_grad1_u12_ao *= 0.5d0
int1_grad2_u12_ao = -1.d0 * int2_grad1_u12_ao
endif
@ -82,11 +154,11 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) | ij >
! tc_grad_and_lapl_ao_loop(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
@ -98,33 +170,48 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
integer :: ipoint, i, j, k, l
double precision :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
double precision :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
double precision :: ao_j_r, ao_l_r, ao_l_dx, ao_l_dy, ao_l_dz
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao_loop ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
! ---
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
do i = 1, ao_num
ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
!ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
!ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
!ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
!ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
ao_i_r = weight1 * aos_in_r_array (i,ipoint)
ao_i_dx = weight1 * aos_grad_in_r_array(i,ipoint,1)
ao_i_dy = weight1 * aos_grad_in_r_array(i,ipoint,2)
ao_i_dz = weight1 * aos_grad_in_r_array(i,ipoint,3)
do k = 1, ao_num
ao_k_r = aos_in_r_array_transp(ipoint,k)
!ao_k_r = aos_in_r_array_transp(ipoint,k)
ao_k_r = aos_in_r_array(k,ipoint)
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
!tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
!tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
!tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array(k,ipoint,1)
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array(k,ipoint,2)
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array(k,ipoint,3)
do j = 1, ao_num
do l = 1, ao_num
contrib_x = int2_grad1_u12_ao(1,l,j,ipoint) * tmp_x
contrib_y = int2_grad1_u12_ao(2,l,j,ipoint) * tmp_y
contrib_z = int2_grad1_u12_ao(3,l,j,ipoint) * tmp_z
contrib_x = int2_grad1_u12_ao(l,j,ipoint,1) * tmp_x
contrib_y = int2_grad1_u12_ao(l,j,ipoint,2) * tmp_y
contrib_z = int2_grad1_u12_ao(l,j,ipoint,3) * tmp_z
ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
enddo
@ -132,12 +219,47 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
enddo
enddo
enddo
! ---
!do ipoint = 1, n_points_final_grid
! weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
! do l = 1, ao_num
! ao_l_r = weight1 * aos_in_r_array_transp (ipoint,l)
! ao_l_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,1)
! ao_l_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,2)
! ao_l_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,3)
! do j = 1, ao_num
! ao_j_r = aos_in_r_array_transp(ipoint,j)
! tmp_x = ao_j_r * ao_l_dx - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,1)
! tmp_y = ao_j_r * ao_l_dy - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,2)
! tmp_z = ao_j_r * ao_l_dz - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,3)
! do i = 1, ao_num
! do k = 1, ao_num
! contrib_x = int2_grad1_u12_ao(k,i,ipoint,1) * tmp_x
! contrib_y = int2_grad1_u12_ao(k,i,ipoint,2) * tmp_y
! contrib_z = int2_grad1_u12_ao(k,i,ipoint,3) * tmp_z
! ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
! enddo
! enddo
! enddo
! enddo
!enddo
! ---
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
!tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j)
enddo
enddo
enddo
@ -145,7 +267,94 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_loop = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
! This is obtained by integration by parts.
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l, m
double precision :: weight1, ao_k_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao ...'
call wall_time(time0)
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
enddo
deallocate(b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
!tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
END_PROVIDER
! ---

174
src/non_h_ints_mu/new_grad_tc_manu.irp.f Normal file
View File

@ -0,0 +1,174 @@
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u12_ao_test(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! int2_grad1_u12_ao_test(i,j,ipoint,:) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! = 0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
!
! if J(r1,r2) = u12 x v1 x v2
!
! int2_grad1_u12_ao_test(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
!
!
END_DOC
implicit none
integer :: ipoint, i, j
double precision :: time0, time1
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
print*, ' providing int2_grad1_u12_ao_test ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = 0.5d0 * v_1b(ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
int2_grad1_u12_ao_test(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1) - tmp2 * tmp_x
int2_grad1_u12_ao_test(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2) - tmp2 * tmp_y
int2_grad1_u12_ao_test(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
else
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao_test(i,j,ipoint,1) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,1)
int2_grad1_u12_ao_test(i,j,ipoint,2) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,2)
int2_grad1_u12_ao_test(i,j,ipoint,3) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,3)
enddo
enddo
enddo
int2_grad1_u12_ao_test *= 0.5d0
endif
call wall_time(time1)
print*, ' Wall time for int2_grad1_u12_ao_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_and_lapl_ao_test(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
! This is obtained by integration by parts.
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l, m
double precision :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
double precision :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao_test ...'
call wall_time(time0)
provide int2_grad1_u12_ao_test
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao_test(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
enddo
deallocate(b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao_test, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_test = ', time1 - time0
END_PROVIDER
! ---

51
src/non_h_ints_mu/total_tc_int.irp.f
View File

@ -7,17 +7,22 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist ...'
call wall_time(wall0)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
if(test_cycle_tc)then
ao_tc_int_chemist = ao_tc_int_chemist_test
else
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
endif
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
@ -26,6 +31,32 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist_test ...'
call wall_time(wall0)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist_test(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + tc_grad_and_lapl_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist_test ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_two_e_coul, (ao_num, ao_num, ao_num, ao_num) ]
BEGIN_DOC

62
src/non_hermit_dav/biorthog.irp.f
View File

@ -283,16 +283,16 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
! -------------------------------------------------------------------------------------
!
print *, ' '
print *, ' Computing the left/right eigenvectors ...'
print *, ' '
!print *, ' '
!print *, ' Computing the left/right eigenvectors ...'
!print *, ' '
allocate( WR(n), WI(n), VL(n,n), VR(n,n) )
allocate(WR(n), WI(n), VL(n,n), VR(n,n))
print *, ' fock matrix'
do i = 1, n
write(*, '(1000(F16.10,X))') A(i,:)
enddo
!print *, ' fock matrix'
!do i = 1, n
! write(*, '(1000(F16.10,X))') A(i,:)
!enddo
!thr_cut = 1.d-15
!call cancel_small_elmts(A, n, thr_cut)
@ -301,11 +301,11 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
call lapack_diag_non_sym(n, A, WR, WI, VL, VR)
!call lapack_diag_non_sym_new(n, A, WR, WI, VL, VR)
print *, ' '
print *, ' eigenvalues'
do i = 1, n
write(*, '(1000(F16.10,X))') WR(i), WI(i)
enddo
!print *, ' '
!print *, ' eigenvalues'
!do i = 1, n
! write(*, '(1000(F16.10,X))') WR(i), WI(i)
!enddo
!print *, ' right eigenvect bef'
!do i = 1, n
! write(*, '(1000(F16.10,X))') VR(:,i)
@ -328,9 +328,10 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
! track & sort the real eigenvalues
n_good = 0
thr = 1.d-3
!thr = 100d0
thr = Im_thresh_tcscf
do i = 1, n
print*, 'Re(i) + Im(i)', WR(i), WI(i)
!print*, 'Re(i) + Im(i)', WR(i), WI(i)
if(dabs(WI(i)) .lt. thr) then
n_good += 1
else
@ -404,23 +405,24 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
if( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .lt. thr_d) ) then
print *, ' lapack vectors are normalized and bi-orthogonalized'
!print *, ' lapack vectors are normalized and bi-orthogonalized'
deallocate(S)
return
elseif( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .gt. thr_d) ) then
! accu_nd is modified after adding the normalization
!elseif( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .gt. thr_d) ) then
print *, ' lapack vectors are not normalized but bi-orthogonalized'
call check_biorthog_binormalize(n, n_real_eigv, leigvec, reigvec, thr_d, thr_nd, .true.)
! print *, ' lapack vectors are not normalized but bi-orthogonalized'
! call check_biorthog_binormalize(n, n_real_eigv, leigvec, reigvec, thr_d, thr_nd, .true.)
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.)
! call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.)
deallocate(S)
return
! deallocate(S)
! return
else
print *, ' lapack vectors are not normalized neither bi-orthogonalized'
!print *, ' lapack vectors are not normalized neither bi-orthogonalized'
! ---
@ -442,8 +444,8 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
endif
call check_biorthog(n, n_real_eigv, leigvec, reigvec, accu_d, accu_nd, S, thr_d, thr_nd, .true.)
!call impose_biorthog_qr(n, n_real_eigv, leigvec, reigvec)
!call impose_biorthog_lu(n, n_real_eigv, leigvec, reigvec)
!call impose_biorthog_qr(n, n_real_eigv, thr_d, thr_nd, leigvec, reigvec)
!call impose_biorthog_lu(n, n_real_eigv, thr_d, thr_nd, leigvec, reigvec)
! ---
@ -609,7 +611,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
enddo
accu_nd = dsqrt(accu_nd)
if(accu_nd .lt. 1d-8) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
! L x R is already bi-orthogonal
print *, ' L & T bi-orthogonality: ok'
@ -621,7 +623,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
print *, ' L & T bi-orthogonality: not imposed yet'
print *, ' accu_nd = ', accu_nd
call impose_biorthog_qr(n, n_real_eigv, leigvec, reigvec)
call impose_biorthog_qr(n, n_real_eigv, thresh_biorthog_diag, thresh_biorthog_nondiag, leigvec, reigvec)
deallocate( S )
endif
@ -631,7 +633,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
return
end
end subroutine non_hrmt_bieig_random_diag
! ---
@ -959,7 +961,7 @@ subroutine non_hrmt_bieig_fullvect(n, A, leigvec, reigvec, n_real_eigv, eigval)
enddo
accu_nd = dsqrt(accu_nd)
if( accu_nd .lt. 1d-8 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
! L x R is already bi-orthogonal
!print *, ' L & T bi-orthogonality: ok'
@ -971,7 +973,7 @@ subroutine non_hrmt_bieig_fullvect(n, A, leigvec, reigvec, n_real_eigv, eigval)
!print *, ' L & T bi-orthogonality: not imposed yet'
!print *, ' accu_nd = ', accu_nd
call impose_biorthog_qr(n, n, leigvec, reigvec)
call impose_biorthog_qr(n, n, thresh_biorthog_diag, thresh_biorthog_nondiag, leigvec, reigvec)
deallocate( S )
endif

174
src/non_hermit_dav/lapack_diag_non_hermit.irp.f
View File

@ -930,7 +930,7 @@ subroutine check_EIGVEC(n, m, A, eigval, leigvec, reigvec, thr_diag, thr_norm, s
tmp_abs = tmp_abs + tmp
V_nrm = V_nrm + U_nrm
write(*,'(I4,X,(100(F25.16,X)))')j,eigval(j), tmp, U_nrm
!write(*,'(I4,X,(100(F25.16,X)))') j,eigval(j), tmp, U_nrm
enddo
@ -973,7 +973,7 @@ subroutine check_EIGVEC(n, m, A, eigval, leigvec, reigvec, thr_diag, thr_norm, s
tmp_abs = tmp_abs + tmp
V_nrm = V_nrm + U_nrm
write(*,'(I4,X,(100(F25.16,X)))')j,eigval(j), tmp, U_nrm
!write(*,'(I4,X,(100(F25.16,X)))') j,eigval(j), tmp, U_nrm
enddo
@ -1082,7 +1082,7 @@ subroutine impose_weighted_orthog_svd(n, m, W, C)
double precision, allocatable :: S(:,:), tmp(:,:)
double precision, allocatable :: U(:,:), Vt(:,:), D(:)
print *, ' apply SVD to orthogonalize & normalize weighted vectors'
!print *, ' apply SVD to orthogonalize & normalize weighted vectors'
! ---
@ -1097,10 +1097,10 @@ subroutine impose_weighted_orthog_svd(n, m, W, C)
, 0.d0, S, size(S, 1) )
deallocate(tmp)
print *, ' overlap bef SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
! ---
@ -1160,10 +1160,10 @@ subroutine impose_weighted_orthog_svd(n, m, W, C)
, 0.d0, S, size(S, 1) )
deallocate(tmp)
print *, ' overlap aft SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap aft SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
@ -1185,7 +1185,7 @@ subroutine impose_orthog_svd(n, m, C)
double precision, allocatable :: S(:,:), tmp(:,:)
double precision, allocatable :: U(:,:), Vt(:,:), D(:)
print *, ' apply SVD to orthogonalize & normalize vectors'
!print *, ' apply SVD to orthogonalize & normalize vectors'
! ---
@ -1196,10 +1196,10 @@ subroutine impose_orthog_svd(n, m, C)
, C, size(C, 1), C, size(C, 1) &
, 0.d0, S, size(S, 1) )
print *, ' eigenvec overlap bef SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' eigenvec overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
! ---
@ -1224,6 +1224,7 @@ subroutine impose_orthog_svd(n, m, C)
if(num_linear_dependencies > 0) then
write(*,*) ' linear dependencies = ', num_linear_dependencies
write(*,*) ' m = ', m
write(*,*) ' try with Graham-Schmidt'
stop
endif
@ -1256,10 +1257,10 @@ subroutine impose_orthog_svd(n, m, C)
, C, size(C, 1), C, size(C, 1) &
, 0.d0, S, size(S, 1) )
print *, ' eigenvec overlap aft SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' eigenvec overlap aft SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
@ -1296,10 +1297,10 @@ subroutine impose_orthog_svd_overlap(n, m, C, overlap)
, 0.d0, S, size(S, 1) )
deallocate(Stmp)
print *, ' eigenvec overlap bef SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' eigenvec overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
! ---
@ -1358,10 +1359,10 @@ subroutine impose_orthog_svd_overlap(n, m, C, overlap)
, 0.d0, S, size(S, 1) )
deallocate(Stmp)
print *, ' eigenvec overlap aft SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' eigenvec overlap aft SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
end subroutine impose_orthog_svd_overlap
@ -1528,11 +1529,11 @@ subroutine impose_orthog_degen_eigvec(n, e0, C0)
enddo
do i = 1, n
if(deg_num(i).gt.1) then
print *, ' degen on', i, deg_num(i)
endif
enddo
!do i = 1, n
! if(deg_num(i) .gt. 1) then
! print *, ' degen on', i, deg_num(i)
! endif
!enddo
! ---
@ -1677,7 +1678,7 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
double precision :: accu_d, accu_nd, s_tmp
double precision, allocatable :: S(:,:)
print *, ' check bi-orthonormality'
!print *, ' check bi-orthonormality'
! ---
@ -1714,15 +1715,19 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
enddo
enddo
accu_nd = dsqrt(accu_nd) / dble(m)
print*, ' diag acc: ', accu_d
print*, ' nondiag acc: ', accu_nd
!print*, ' diag acc bef = ', accu_d
!print*, ' nondiag acc bef = ', accu_nd
! ---
if( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(m))/dble(m) .gt. thr_d) ) then
do i = 1, m
print *, i, S(i,i)
if(S(i,i) <= 0.d0) then
print *, ' overap negative'
print *, i, S(i,i)
exit
endif
if(dabs(S(i,i) - 1.d0) .gt. thr_d) then
s_tmp = 1.d0 / dsqrt(S(i,i))
do j = 1, n
@ -1757,8 +1762,8 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
enddo
enddo
accu_nd = dsqrt(accu_nd) / dble(m)
print *, ' diag acc: ', accu_d
print *, ' nondiag acc: ', accu_nd
!print *, ' diag acc aft = ', accu_d
!print *, ' nondiag acc aft = ', accu_nd
deallocate(S)
@ -1801,10 +1806,10 @@ subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_
, 0.d0, S, size(S, 1) )
deallocate(tmp)
print *, ' overlap matrix:'
do i = 1, m
write(*,'(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
accu_d = 0.d0
accu_nd = 0.d0
@ -1852,17 +1857,18 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
integer :: i, j
double precision, allocatable :: SS(:,:)
print *, ' check bi-orthogonality'
!print *, ' check bi-orthogonality'
! ---
call dgemm( 'T', 'N', m, m, n, 1.d0 &
, Vl, size(Vl, 1), Vr, size(Vr, 1) &
, 0.d0, S, size(S, 1) )
print *, ' overlap matrix:'
do i = 1, m
write(*,'(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
accu_d = 0.d0
accu_nd = 0.d0
@ -1877,12 +1883,12 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
enddo
accu_nd = dsqrt(accu_nd) / dble(m)
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
!print *, ' accu_nd = ', accu_nd
!print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
! ---
if( stop_ifnot .and. ((accu_nd .gt. thr_nd) .or. dabs(accu_d-dble(m))/dble(m) .gt. thr_d) ) then
if(stop_ifnot .and. ((accu_nd .gt. thr_nd) .or. dabs(accu_d-dble(m))/dble(m) .gt. thr_d)) then
print *, ' non bi-orthogonal vectors !'
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
@ -1912,12 +1918,12 @@ subroutine check_orthog(n, m, V, accu_d, accu_nd, S)
, V, size(V, 1), V, size(V, 1) &
, 0.d0, S, size(S, 1) )
print *, ''
print *, ' overlap matrix:'
do i = 1, m
write(*,'(1000(F16.10,X))') S(i,:)
enddo
print *, ''
!print *, ''
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
!print *, ''
accu_d = 0.d0
accu_nd = 0.d0
@ -1981,11 +1987,11 @@ subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
enddo
enddo
do i = 1, n
if(deg_num(i).gt.1) then
print *, ' degen on', i, deg_num(i), e0(i)
endif
enddo
!do i = 1, n
! if(deg_num(i) .gt. 1) then
! print *, ' degen on', i, deg_num(i), e0(i)
! endif
!enddo
! ---
@ -2181,11 +2187,11 @@ subroutine impose_unique_biorthog_degen_eigvec(n, thr_d, thr_nd, e0, C0, W0, L0,
enddo
enddo
do i = 1, n
if(deg_num(i).gt.1) then
print *, ' degen on', i, deg_num(i)
endif
enddo
!do i = 1, n
! if(deg_num(i) .gt. 1) then
! print *, ' degen on', i, deg_num(i)
! endif
!enddo
! ---
@ -2414,10 +2420,10 @@ subroutine impose_biorthog_svd(n, m, L, R)
, L, size(L, 1), R, size(R, 1) &
, 0.d0, S, size(S, 1) )
print *, ' overlap bef SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
! ---
@ -2489,10 +2495,11 @@ subroutine impose_biorthog_svd(n, m, L, R)
, L, size(L, 1), R, size(R, 1) &
, 0.d0, S, size(S, 1) )
print *, ' overlap aft SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap aft SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
! ---
@ -2806,10 +2813,10 @@ subroutine impose_weighted_biorthog_svd(n, m, overlap, L, R)
, 0.d0, S, size(S, 1) )
deallocate(Stmp)
print *, ' overlap bef SVD: '
do i = 1, m
write(*, '(1000(F25.16,X))') S(i,:)
enddo
!print *, ' overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F25.16,X))') S(i,:)
!enddo
! ---
@ -2886,10 +2893,11 @@ subroutine impose_weighted_biorthog_svd(n, m, overlap, L, R)
, 0.d0, S, size(S, 1) )
deallocate(Stmp)
print *, ' overlap aft SVD with overlap: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap aft SVD with overlap: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
return

55
src/non_hermit_dav/new_routines.irp.f
View File

@ -132,9 +132,9 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
@ -149,14 +149,14 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
deallocate(S_nh_inv_half)
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp)
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
if( accu_nd .lt. 1d-10 ) then
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
if( accu_nd .lt. 1d-10 ) then
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -200,10 +200,10 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
@ -354,14 +354,14 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
if(complex_root)then
if(complex_root) then
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
@ -369,15 +369,15 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp) ! orthogonalization of reigvec
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp) ! orthogonalization of leigvec
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ', accu_nd
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half, complex_root)
if(complex_root)then
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp) ! bi-orthonormalization using QR
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
else
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
@ -387,8 +387,8 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
if( accu_nd .lt. 1d-10 ) then
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -431,10 +431,10 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
@ -472,6 +472,7 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
double precision :: accu,thr_cut
double precision, allocatable :: S_nh_inv_half(:,:)
logical :: complex_root
double precision :: thr_norm=1d0
thr_cut = 1.d-15
@ -580,9 +581,9 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
@ -593,9 +594,9 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
print *, ' '
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_unique_biorthog_degen_eigvec(n, eigval, mo_coef, leigvec_tmp, reigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print*,'accu_nd = ',accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -608,8 +609,8 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S)
if( accu_nd .lt. 1d-10 ) then
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -651,11 +652,11 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec,shift_current)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S)
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'

24
src/nuclei/EZFIO.cfg
View File

@ -37,3 +37,27 @@ type: logical
doc: If true, the calculation uses periodic boundary conditions
interface: ezfio, provider, ocaml
default: false
[n_pts_charge]
type: integer
doc: Number of point charges to be added to the potential
interface: ezfio
default: 0
[pts_charge_z]
type: double precision
doc: Charge associated to each point charge
interface: ezfio
size: (nuclei.n_pts_charge)
[pts_charge_coord]
type: double precision
doc: Coordinate of each point charge.
interface: ezfio
size: (nuclei.n_pts_charge,3)
[point_charges]
type: logical
doc: If |true|, point charges (see nuclei/write_pt_charges.py) are added to the one-electron potential
interface: ezfio,provider,ocaml
default: False

3
src/nuclei/nuclei.irp.f
View File

@ -205,6 +205,9 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
enddo
enddo
nuclear_repulsion *= 0.5d0
if(point_charges)then
nuclear_repulsion += pt_chrg_nuclei_repulsion + pt_chrg_repulsion
endif
end if
call write_time(6)

209
src/nuclei/point_charges.irp.f Normal file
View File

@ -0,0 +1,209 @@
! ---
BEGIN_PROVIDER [ integer, n_pts_charge ]
implicit none
BEGIN_DOC
! Number of point charges to be added to the potential
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_nuclei_n_pts_charge(has)
if (has) then
write(6,'(A)') '.. >>>>> [ IO READ: n_pts_charge ] <<<<< ..'
call ezfio_get_nuclei_n_pts_charge(n_pts_charge)
else
print *, 'nuclei/n_pts_charge not found in EZFIO file'
stop 1
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( n_pts_charge, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read n_pts_charge with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [ double precision, pts_charge_z, (n_pts_charge) ]
BEGIN_DOC
! Charge associated to each point charge.
END_DOC
implicit none
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_nuclei_pts_charge_z(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_z with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_z ] <<<<< ..'
call ezfio_get_nuclei_pts_charge_z(pts_charge_z)
IRP_IF MPI
call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_z with MPI'
endif
IRP_ENDIF
endif
else
integer :: i
do i = 1, n_pts_charge
pts_charge_z(i) = 0.d0
enddo
endif
print*,'Point charges '
do i = 1, n_pts_charge
print*,'i,pts_charge_z(i)',i,pts_charge_z(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, pts_charge_coord, (n_pts_charge,3) ]
BEGIN_DOC
! Coordinates of each point charge.
END_DOC
implicit none
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_nuclei_pts_charge_coord(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_coord with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
double precision, allocatable :: buffer(:,:)
allocate (buffer(n_pts_charge,3))
write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_coord ] <<<<< ..'
call ezfio_get_nuclei_pts_charge_coord(buffer)
integer :: i,j
do i=1,3
do j=1,n_pts_charge
pts_charge_coord(j,i) = buffer(j,i)
enddo
enddo
deallocate(buffer)
IRP_IF MPI
call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read pts_charge_coord with MPI'
endif
IRP_ENDIF
endif
else
do i = 1, n_pts_charge
pts_charge_coord(i,:) = 0.d0
enddo
endif
print*,'Coordinates for the point charges '
do i = 1, n_pts_charge
write(*,'(I3,X,3(F16.8,X))') i,pts_charge_coord(i,1:3)
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, pt_chrg_repulsion]
implicit none
BEGIN_DOC
! repulsion between the point charges
END_DOC
integer :: i,j
double precision :: Z_A, z_B,A_center(3), B_center(3), dist
pt_chrg_repulsion = 0.d0
do i = 1, n_pts_charge
Z_A = pts_charge_z(i)
A_center(1:3) = pts_charge_coord(i,1:3)
do j = i+1, n_pts_charge
Z_B = pts_charge_z(j)
B_center(1:3) = pts_charge_coord(j,1:3)
dist = (A_center(1)-B_center(1))**2 + (A_center(2)-B_center(2))**2 + (A_center(3)-B_center(3))**2
dist = dsqrt(dist)
pt_chrg_repulsion += Z_A*Z_B/dist
enddo
enddo
print*,'Repulsion of point charges '
print*,'pt_chrg_repulsion = ',pt_chrg_repulsion
END_PROVIDER
BEGIN_PROVIDER [ double precision, pt_chrg_nuclei_repulsion]
implicit none
BEGIN_DOC
! repulsion between the point charges and the nuclei
END_DOC
integer :: i,j
double precision :: Z_A, z_B,A_center(3), B_center(3), dist
pt_chrg_nuclei_repulsion = 0.d0
do i = 1, n_pts_charge
Z_A = pts_charge_z(i)
A_center(1:3) = pts_charge_coord(i,1:3)
do j = 1, nucl_num
Z_B = nucl_charge(j)
B_center(1:3) = nucl_coord(j,1:3)
dist = (A_center(1)-B_center(1))**2 + (A_center(2)-B_center(2))**2 + (A_center(3)-B_center(3))**2
dist = dsqrt(dist)
pt_chrg_nuclei_repulsion += Z_A*Z_B/dist
enddo
enddo
print*,'Repulsion between point charges and nuclei'
print*,'pt_chrg_nuclei_repulsion = ',pt_chrg_nuclei_repulsion
END_PROVIDER

79
src/nuclei/write_pt_charges.py Executable file
View File

@ -0,0 +1,79 @@
#!/usr/bin/env python
import os
import sys
# First argument is the EZFIO file
# It reads a file EZFIO_point_charges.xyz written in this way:
# charge x y z (Angstrom)
# for all charges
def zip_in_ezfio(ezfio,tmp):
tmpzip=tmp+".gz"
cmdzip="gzip -c "+tmp+" > "+tmpzip
os.system(cmdzip)
os.system("rm "+tmp)
cmdmv="mv "+tmpzip+" "+EZFIO+"/nuclei/"+tmpzip
os.system(cmdmv)
def mv_in_ezfio(ezfio,tmp):
cmdmv="mv "+tmp+" "+EZFIO+"/nuclei/"+tmp
os.system(cmdmv)
# Getting the EZFIO
EZFIO=sys.argv[1]
EZFIO=EZFIO.replace("/", "")
print(EZFIO)
# Reading the point charges and convert the Angstrom geometry in Bohr for QP
f = open(EZFIO+'_point_charges.xyz','r')
lines = f.readlines()
convert_angs_to_bohr=1.8897259885789233
n_charges=0
coord_x=[]
coord_y=[]
coord_z=[]
charges=[]
for line in lines:
data = line.split()
if(len(data)>0):
n_charges += 1
charges.append(str(data[0]))
coord_x.append(str(convert_angs_to_bohr*float(data[1])))
coord_y.append(str(convert_angs_to_bohr*float(data[2])))
coord_z.append(str(convert_angs_to_bohr*float(data[3])))
# Write the file containing the number of charges and set in EZFIO folder
tmp="n_pts_charge"
fncharges = open(tmp,'w')
fncharges.write(" "+str(n_charges)+'\n')
fncharges.close()
mv_in_ezfio(EZFIO,tmp)
# Write the file containing the charges and set in EZFIO folder
tmp="pts_charge_z"
fcharges = open(tmp,'w')
fcharges.write(" 1\n")
fcharges.write(" "+str(n_charges)+'\n')
for i in range(n_charges):
fcharges.write(charges[i]+'\n')
fcharges.close()
zip_in_ezfio(EZFIO,tmp)
# Write the file containing the charge coordinates and set in EZFIO folder
tmp="pts_charge_coord"
fcoord = open(tmp,'w')
fcoord.write(" 2\n")
fcoord.write(" "+str(n_charges)+' 3\n')
#fcoord.write(" "+' 3 '+str(n_charges)+' \n')
for i in range(n_charges):
fcoord.write(' '+coord_x[i]+'\n')
for i in range(n_charges):
fcoord.write(' '+coord_y[i]+'\n')
for i in range(n_charges):
fcoord.write(' '+coord_z[i]+'\n')
fcoord.close()
zip_in_ezfio(EZFIO,tmp)

11
src/scf_utils/diagonalize_fock.irp.f
View File

@ -20,6 +20,12 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
enddo
enddo
!print *, ' Fock_matrix_MO :'
!do i = 1, mo_num
! write(*, '(100(f15.7, 2x))') (Fock_matrix_MO(j,i), j = 1, mo_num)
!enddo
if(frozen_orb_scf)then
integer :: iorb,jorb
do i = 1, n_core_orb
@ -57,7 +63,6 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0*level_shift
enddo
do i = elec_alpha_num+1, mo_num
F(i,i) += level_shift
enddo
@ -90,6 +95,10 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
call dsyevd( 'V', 'U', mo_num, F, &
size(F,1), diag, work, lwork, iwork, liwork, info)
deallocate(iwork)
!print*, ' Fock eigval:'
!do i = 1, mo_num
! print *, diag(i)
!enddo
if (info /= 0) then

179
src/scf_utils/diis.irp.f
View File

@ -1,3 +1,5 @@
! ---
BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ]
implicit none
BEGIN_DOC
@ -12,6 +14,8 @@ BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ]
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
implicit none
BEGIN_DOC
@ -60,6 +64,8 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
implicit none
begin_doc
@ -69,6 +75,7 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
FPS_SPF_Matrix_MO, size(FPS_SPF_Matrix_MO,1))
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num,AO_num) ]
@ -137,3 +144,175 @@ END_PROVIDER
END_PROVIDER
! ---
!BEGIN_PROVIDER [double precision, error_diis_Fmo, (ao_num, ao_num)]
!
! BEGIN_DOC
! !
! ! error_diis_Fmo = (S x C) x [F_mo x \eta_occ - \eta_occ x F_mo] x (S x C).T
! !
! ! \eta_occ is the matrix of occupation : \eta_occ = \eta_occ(alpha) + \eta_occ(beta)
! !
! END_DOC
!
! implicit none
! integer :: i, j
! double precision, allocatable :: tmp(:,:)
!
! provide Fock_matrix_mo
!
! allocate(tmp(mo_num,mo_num))
! tmp = 0.d0
!
! ! F_mo x \eta_occ(alpha) - \eta_occ x F_mo(alpha)
! do j = 1, elec_alpha_num
! do i = elec_alpha_num + 1, mo_num
! tmp(i,j) = Fock_matrix_mo(i,j)
! enddo
! enddo
! do j = elec_alpha_num + 1, mo_num
! do i = 1, elec_alpha_num
! tmp(i,j) = -Fock_matrix_mo(i,j)
! enddo
! enddo
!
! ! F_mo x \eta_occ(beta) - \eta_occ x F_mo(beta)
! do j = 1, elec_beta_num
! do i = elec_beta_num + 1, mo_num
! tmp(i,j) += Fock_matrix_mo(i,j)
! enddo
! enddo
! do j = elec_beta_num + 1, mo_num
! do i = 1, elec_beta_num
! tmp(i,j) -= Fock_matrix_mo(i,j)
! enddo
! enddo
!
! call mo_to_ao(tmp, size(tmp, 1), error_diis_Fmo, size(error_diis_Fmo, 1))
!
! deallocate(tmp)
!
!END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, error_diis_Fmo, (mo_num, mo_num)]
BEGIN_DOC
!
! error_diis_Fmo = [F_mo x \eta_occ - \eta_occ x F_mo]
!
! \eta_occ is the matrix of occupation : \eta_occ = \eta_occ(alpha) + \eta_occ(beta)
!
END_DOC
implicit none
integer :: i, j
double precision, allocatable :: tmp(:,:)
provide Fock_matrix_mo
error_diis_Fmo = 0.d0
! F_mo x \eta_occ(alpha) - \eta_occ x F_mo(alpha)
do j = 1, elec_alpha_num
do i = elec_alpha_num + 1, mo_num
error_diis_Fmo(i,j) += Fock_matrix_mo(i,j)
enddo
enddo
do j = elec_alpha_num + 1, mo_num
do i = 1, elec_alpha_num
error_diis_Fmo(i,j) -= Fock_matrix_mo(i,j)
enddo
enddo
! F_mo x \eta_occ(beta) - \eta_occ x F_mo(beta)
do j = 1, elec_beta_num
do i = elec_beta_num + 1, mo_num
error_diis_Fmo(i,j) += Fock_matrix_mo(i,j)
enddo
enddo
do j = elec_beta_num + 1, mo_num
do i = 1, elec_beta_num
error_diis_Fmo(i,j) -= Fock_matrix_mo(i,j)
enddo
enddo
!allocate(tmp(ao_num,ao_num))
!call mo_to_ao(error_diis_Fmo, size(error_diis_Fmo, 1), tmp, size(tmp, 1))
!call ao_to_mo(tmp, size(tmp, 1), error_diis_Fmo, size(error_diis_Fmo, 1))
!deallocate(tmp)
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO_a, (AO_num, AO_num)]
implicit none
double precision, allocatable :: scratch(:,:)
allocate(scratch(AO_num, AO_num))
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, Fock_Matrix_AO_alpha, size(Fock_Matrix_AO_alpha, 1), SCF_density_matrix_ao_alpha, size(SCF_Density_Matrix_AO_alpha, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, scratch, size(scratch, 1), AO_Overlap, size(AO_Overlap, 1) &
, 0.d0, FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, AO_Overlap, size(AO_Overlap, 1), SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, -1.d0 &
, scratch, size(scratch, 1), Fock_Matrix_AO_alpha, size(Fock_Matrix_AO_alpha, 1) &
, 1.d0, FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO_b, (AO_num, AO_num)]
implicit none
double precision, allocatable :: scratch(:,:)
allocate(scratch(AO_num, AO_num))
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, Fock_Matrix_AO_beta, size(Fock_Matrix_AO_beta, 1), SCF_density_matrix_ao_beta, size(SCF_Density_Matrix_AO_beta, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, scratch, size(scratch, 1), AO_Overlap, size(AO_Overlap, 1) &
, 0.d0, FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, AO_Overlap, size(AO_Overlap, 1), SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, -1.d0 &
, scratch, size(scratch, 1), Fock_Matrix_AO_beta, size(Fock_Matrix_AO_beta, 1) &
, 1.d0, FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO_a, (mo_num, mo_num)]
implicit none
call ao_to_mo(FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1), FPS_SPF_Matrix_MO_a, size(FPS_SPF_Matrix_MO_a, 1))
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO_b, (mo_num, mo_num)]
implicit none
call ao_to_mo(FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1), FPS_SPF_Matrix_MO_b, size(FPS_SPF_Matrix_MO_b, 1))
END_PROVIDER
! ---

2
src/scf_utils/fock_matrix.irp.f
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@ -267,3 +267,5 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
END_PROVIDER
! ---

308
src/scf_utils/rh_scf_mo.irp.f Normal file
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@ -0,0 +1,308 @@
! ---
subroutine Roothaan_Hall_SCF_MO()
BEGIN_DOC
!
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
!
END_DOC
implicit none
double precision :: energy_SCF, energy_SCF_previous, Delta_energy_SCF
double precision :: max_error_DIIS
double precision, allocatable :: Fock_matrix_DIIS(:,:,:), error_matrix_DIIS(:,:,:)
integer :: iteration_SCF, dim_DIIS, index_dim_DIIS
integer :: i, j
double precision :: level_shift_save
double precision, allocatable :: mo_coef_save(:,:)
logical, external :: qp_stop
PROVIDE ao_md5 mo_occ level_shift
allocate( mo_coef_save(ao_num,mo_num) &
, Fock_matrix_DIIS (mo_num,mo_num,max_dim_DIIS) &
, error_matrix_DIIS(mo_num,mo_num,max_dim_DIIS) )
Fock_matrix_DIIS = 0.d0
error_matrix_DIIS = 0.d0
mo_coef_save = 0.d0
call write_time(6)
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = SCF_energy
Delta_energy_SCF = 1.d0
iteration_SCF = 0
dim_DIIS = 0
max_error_DIIS = 1.d0
!
! Start of main SCF loop
!
PROVIDE Fock_matrix_mo error_diis_Fmo
do while ( &
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
(dabs(Delta_energy_SCF) > thresh_SCF) &
) .and. (iteration_SCF < n_it_SCF_max) )
iteration_SCF += 1
if(frozen_orb_scf) then
call initialize_mo_coef_begin_iteration
endif
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS)
if( (scf_algorithm == 'DIIS_MO').and.(dabs(Delta_energy_SCF) > 1.d-6)) then
!if(scf_algorithm == 'DIIS_MO') then
index_dim_DIIS = mod(dim_DIIS-1, max_dim_DIIS) + 1
do j = 1, mo_num
do i = 1, mo_num
Fock_matrix_DIIS (i,j,index_dim_DIIS) = Fock_matrix_mo(i,j)
error_matrix_DIIS(i,j,index_dim_DIIS) = error_diis_Fmo(i,j)
enddo
enddo
call extrapolate_Fock_matrix_mo(error_matrix_DIIS, Fock_matrix_DIIS, Fock_matrix_mo, size(Fock_matrix_mo, 1), iteration_SCF, dim_DIIS)
do i = 1, mo_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
TOUCH Fock_matrix_mo fock_matrix_diag_mo
endif
mo_coef = eigenvectors_Fock_matrix_mo
if(frozen_orb_scf) then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
max_error_DIIS = maxval(Abs(error_diis_Fmo))
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
if( (SCF_algorithm == 'DIIS_MO') .and. (Delta_energy_SCF > 0.d0) ) then
Fock_matrix_MO(1:mo_num,1:mo_num) = Fock_matrix_DIIS(1:mo_num,1:mo_num,index_dim_DIIS)
do i = 1, mo_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
TOUCH Fock_matrix_mo fock_matrix_diag_mo
mo_coef = eigenvectors_Fock_matrix_mo
max_error_DIIS = maxval(Abs(error_diis_Fmo))
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
endif
level_shift_save = level_shift
mo_coef_save(1:ao_num,1:mo_num) = mo_coef(1:ao_num,1:mo_num)
do while(Delta_energy_SCF > 0.d0)
mo_coef(1:ao_num,1:mo_num) = mo_coef_save(1:ao_num,1:mo_num)
if(level_shift <= .1d0) then
level_shift = 1.d0
else
level_shift = level_shift * 3.0d0
endif
TOUCH mo_coef level_shift
mo_coef(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_mo(1:ao_num,1:mo_num)
if(frozen_orb_scf) then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
Delta_energy_SCF = SCF_energy - energy_SCF_previous
energy_SCF = SCF_energy
if(level_shift-level_shift_save > 40.d0) then
level_shift = level_shift_save * 4.d0
SOFT_TOUCH level_shift
exit
endif
dim_DIIS=0
enddo
level_shift = level_shift * 0.5d0
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Print results at the end of each iteration
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
if(Delta_energy_SCF < 0.d0) then
call save_mos
endif
if(qp_stop()) exit
enddo
!
! End of Main SCF loop
!
if(iteration_SCF < n_it_SCF_max) then
mo_label = 'Canonical'
endif
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,*)
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo, size(Fock_matrix_mo, 1), size(Fock_matrix_mo, 2), mo_label, 1, .true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)
end
! ---
subroutine extrapolate_Fock_matrix_mo(error_matrix_DIIS, Fock_matrix_DIIS, Fock_matrix_MO_, size_Fock_matrix_MO, iteration_SCF, dim_DIIS)
BEGIN_DOC
! Compute the extrapolated Fock matrix using the DIIS procedure
END_DOC
implicit none
integer,intent(inout) :: dim_DIIS
double precision,intent(in) :: Fock_matrix_DIIS(mo_num,mo_num,dim_DIIS), error_matrix_DIIS(mo_num,mo_num,dim_DIIS)
integer,intent(in) :: iteration_SCF, size_Fock_matrix_MO
double precision,intent(inout):: Fock_matrix_MO_(size_Fock_matrix_MO,mo_num)
double precision,allocatable :: B_matrix_DIIS(:,:),X_vector_DIIS(:)
double precision,allocatable :: C_vector_DIIS(:)
double precision,allocatable :: scratch(:,:)
integer :: i,j,k,l,i_DIIS,j_DIIS
double precision :: rcond, ferr, berr
integer, allocatable :: iwork(:)
integer :: lwork
if(dim_DIIS < 1) then
return
endif
allocate( &
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), &
X_vector_DIIS(dim_DIIS+1), &
C_vector_DIIS(dim_DIIS+1), &
scratch(mo_num,mo_num) &
)
! Compute the matrices B and X
B_matrix_DIIS(:,:) = 0.d0
do j = 1, dim_DIIS
j_DIIS = min(dim_DIIS, mod(iteration_SCF-j, max_dim_DIIS) + 1)
do i = 1, dim_DIIS
i_DIIS = min(dim_DIIS, mod(iteration_SCF-i, max_dim_DIIS) + 1)
! Compute product of two errors vectors
do l = 1, mo_num
do k = 1, mo_num
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + error_matrix_DIIS(k,l,i_DIIS) * error_matrix_DIIS(k,l,j_DIIS)
enddo
enddo
enddo
enddo
! Pad B matrix and build the X matrix
C_vector_DIIS(:) = 0.d0
do i = 1, dim_DIIS
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
enddo
C_vector_DIIS(dim_DIIS+1) = -1.d0
deallocate(scratch)
! Estimate condition number of B
double precision :: anorm
integer :: info
integer,allocatable :: ipiv(:)
double precision, allocatable :: AF(:,:)
double precision, external :: dlange
lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5)
allocate(AF(dim_DIIS+1,dim_DIIS+1))
allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
allocate(scratch(lwork,1))
scratch(:,1) = 0.d0
anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, size(B_matrix_DIIS, 1), scratch(1,1))
AF(:,:) = B_matrix_DIIS(:,:)
call dgetrf(dim_DIIS+1, dim_DIIS+1, AF, size(AF, 1), ipiv, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
call dgecon( '1', dim_DIIS+1, AF, size(AF, 1), anorm, rcond, scratch, iwork, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
if(rcond < 1.d-14) then
dim_DIIS = 0
return
endif
! solve the linear system C = B.X
X_vector_DIIS = C_vector_DIIS
call dgesv(dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS, 1), ipiv, X_vector_DIIS, size(X_vector_DIIS, 1), info)
deallocate(scratch, AF, iwork)
if(info < 0) then
stop 'bug in DIIS_MO'
endif
! Compute extrapolated Fock matrix
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (mo_num > 200)
do j = 1, mo_num
do i = 1, mo_num
Fock_matrix_MO_(i,j) = 0.d0
enddo
do k = 1, dim_DIIS
if(dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i = 1, mo_num
! FPE here
Fock_matrix_MO_(i,j) = Fock_matrix_MO_(i,j) + X_vector_DIIS(k) * Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end

196
src/scf_utils/rh_scf_modif.irp.f Normal file
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@ -0,0 +1,196 @@
subroutine Roothaan_Hall_SCF_MODIF
BEGIN_DOC
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
END_DOC
implicit none
double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
double precision :: max_error_DIIS,max_error_DIIS_alpha,max_error_DIIS_beta
double precision, allocatable :: Fock_matrix_DIIS(:,:,:),error_matrix_DIIS(:,:,:)
integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
integer :: i,j
logical, external :: qp_stop
double precision, allocatable :: mo_coef_save(:,:)
PROVIDE ao_md5 mo_occ level_shift
allocate(mo_coef_save(ao_num,mo_num), &
Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), &
error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
)
Fock_matrix_DIIS = 0.d0
error_matrix_DIIS = 0.d0
mo_coef_save = 0.d0
call write_time(6)
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = SCF_energy
Delta_energy_SCF = 1.d0
iteration_SCF = 0
dim_DIIS = 0
max_error_DIIS = 1.d0
!
! Start of main SCF loop
!
PROVIDE FPS_SPF_matrix_AO Fock_matrix_AO
do while ( &
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
(dabs(Delta_energy_SCF) > thresh_SCF) &
) .and. (iteration_SCF < n_it_SCF_max) )
! Increment cycle number
iteration_SCF += 1
if(frozen_orb_scf)then
call initialize_mo_coef_begin_iteration
endif
! Current size of the DIIS space
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
if( (scf_algorithm == 'DIIS_MODIF') .and. (dabs(Delta_energy_SCF) > 1.d-6) ) then
!if(scf_algorithm == 'DIIS_MODIF') then
! Store Fock and error matrices at each iteration
index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1
do j=1,ao_num
do i=1,ao_num
Fock_matrix_DIIS (i,j,index_dim_DIIS) = Fock_matrix_AO(i,j)
error_matrix_DIIS(i,j,index_dim_DIIS) = FPS_SPF_matrix_AO(i,j)
enddo
enddo
! Compute the extrapolated Fock matrix
call extrapolate_Fock_matrix( &
error_matrix_DIIS,Fock_matrix_DIIS, &
Fock_matrix_AO,size(Fock_matrix_AO,1), &
iteration_SCF,dim_DIIS &
)
call ao_to_mo(Fock_matrix_AO, size(Fock_matrix_AO, 1), Fock_matrix_MO, size(Fock_matrix_MO, 1))
do i = 1, mo_num
Fock_matrix_diag_MO(i) = Fock_matrix_MO(i,i)
enddo
TOUCH Fock_matrix_MO Fock_matrix_diag_MO
!Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
!Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
!TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
MO_coef = eigenvectors_Fock_matrix_MO
if(frozen_orb_scf)then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH MO_coef
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! SCF energy
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
if( (SCF_algorithm == 'DIIS_MODIF') .and. (Delta_energy_SCF > 0.d0) ) then
Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS(1:ao_num,1:ao_num,index_dim_DIIS)
call ao_to_mo(Fock_matrix_AO, size(Fock_matrix_AO, 1), Fock_matrix_MO, size(Fock_matrix_MO, 1))
do i = 1, mo_num
Fock_matrix_diag_MO(i) = Fock_matrix_MO(i,i)
enddo
TOUCH Fock_matrix_MO Fock_matrix_diag_MO
!Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
!Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
!TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
double precision :: level_shift_save
level_shift_save = level_shift
mo_coef_save(1:ao_num,1:mo_num) = mo_coef(1:ao_num,1:mo_num)
do while (Delta_energy_SCF > 0.d0)
mo_coef(1:ao_num,1:mo_num) = mo_coef_save
if (level_shift <= .1d0) then
level_shift = 1.d0
else
level_shift = level_shift * 3.0d0
endif
TOUCH mo_coef level_shift
mo_coef(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_num)
if(frozen_orb_scf)then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
Delta_energy_SCF = SCF_energy - energy_SCF_previous
energy_SCF = SCF_energy
if (level_shift-level_shift_save > 40.d0) then
level_shift = level_shift_save * 4.d0
SOFT_TOUCH level_shift
exit
endif
dim_DIIS=0
enddo
level_shift = level_shift * 0.5d0
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Print results at the end of each iteration
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
if (Delta_energy_SCF < 0.d0) then
call save_mos
endif
if (qp_stop()) exit
enddo
if (iteration_SCF < n_it_SCF_max) then
mo_label = 'Canonical'
endif
!
! End of Main SCF loop
!
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,*)
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
size(Fock_matrix_mo,2),mo_label,1,.true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)
end

129
src/scf_utils/rh_scf_simple.irp.f Normal file
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@ -0,0 +1,129 @@
subroutine Roothaan_Hall_SCF_Simple
BEGIN_DOC
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
END_DOC
implicit none
integer :: iteration_SCF, dim_DIIS
double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
double precision :: max_error_DIIS
integer :: i,j
logical, external :: qp_stop
double precision, allocatable :: mo_coef_save(:,:)
PROVIDE ao_md5 mo_occ level_shift
allocate(mo_coef_save(ao_num,mo_num))
dim_DIIS = 0
mo_coef_save = 0.d0
call write_time(6)
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = SCF_energy
Delta_energy_SCF = 1.d0
iteration_SCF = 0
max_error_DIIS = 1.d0
do while ( &
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
(dabs(Delta_energy_SCF) > thresh_SCF) &
) .and. (iteration_SCF < n_it_SCF_max) )
iteration_SCF += 1
if(frozen_orb_scf)then
call initialize_mo_coef_begin_iteration
endif
MO_coef = eigenvectors_Fock_matrix_MO
if(frozen_orb_scf)then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH MO_coef
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! SCF energy
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
!double precision :: level_shift_save
!level_shift_save = level_shift
!mo_coef_save(1:ao_num,1:mo_num) = mo_coef(1:ao_num,1:mo_num)
!do while (Delta_energy_SCF > 0.d0)
! mo_coef(1:ao_num,1:mo_num) = mo_coef_save
! if (level_shift <= .1d0) then
! level_shift = 1.d0
! else
! level_shift = level_shift * 3.0d0
! endif
! TOUCH mo_coef level_shift
! mo_coef(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_num)
! if(frozen_orb_scf)then
! call reorder_core_orb
! call initialize_mo_coef_begin_iteration
! endif
! TOUCH mo_coef
! Delta_energy_SCF = SCF_energy - energy_SCF_previous
! energy_SCF = SCF_energy
! if (level_shift-level_shift_save > 40.d0) then
! level_shift = level_shift_save * 4.d0
! SOFT_TOUCH level_shift
! exit
! endif
!enddo
!level_shift = level_shift * 0.5d0
!SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Print results at the end of each iteration
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
if(Delta_energy_SCF < 0.d0) then
call save_mos()
endif
if(qp_stop()) exit
enddo
if (iteration_SCF < n_it_SCF_max) then
mo_label = 'Canonical'
endif
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,*)
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
size(Fock_matrix_mo,2),mo_label,1,.true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)
end

33
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -29,11 +29,11 @@ END_DOC
call write_time(6)
print*,'Energy of the guess = ',SCF_energy
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'Energy ', 'Energy diff ', 'DIIS error ', 'Level shift '
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
@ -66,7 +66,8 @@ END_DOC
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
if ( (scf_algorithm == 'DIIS').and.(dabs(Delta_energy_SCF) > 1.d-6) ) then
if( (scf_algorithm == 'DIIS') .and. (dabs(Delta_energy_SCF) > 1.d-6)) then
!if(scf_algorithm == 'DIIS') then
! Store Fock and error matrices at each iteration
index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1
@ -85,10 +86,9 @@ END_DOC
iteration_SCF,dim_DIIS &
)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
Fock_matrix_AO_alpha = Fock_matrix_AO!*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO!*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
MO_coef = eigenvectors_Fock_matrix_MO
@ -99,18 +99,14 @@ END_DOC
TOUCH MO_coef
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! SCF energy
energy_SCF = SCF_energy
Delta_Energy_SCF = energy_SCF - energy_SCF_previous
if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then
Delta_energy_SCF = energy_SCF - energy_SCF_previous
if ( (SCF_algorithm == 'DIIS').and.(Delta_energy_SCF > 0.d0) ) then
Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
Fock_matrix_AO_alpha = Fock_matrix_AO!*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO!*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
@ -131,19 +127,24 @@ END_DOC
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
Delta_Energy_SCF = SCF_energy - energy_SCF_previous
Delta_energy_SCF = SCF_energy - energy_SCF_previous
energy_SCF = SCF_energy
if (level_shift-level_shift_save > 40.d0) then
level_shift = level_shift_save * 4.d0
SOFT_TOUCH level_shift
exit
endif
dim_DIIS=0
enddo
level_shift = level_shift * 0.5d0
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! Print results at the end of each iteration
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
@ -175,7 +176,7 @@ END_DOC
call save_mos
endif
call write_double(6, Energy_SCF, 'SCF energy')
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)

35
src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f
View File

@ -14,21 +14,36 @@ program save_bitcpsileft_for_qmcchem
e_ref = 0.d0
iunit = 13
open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write')
call ezfio_has_fci_energy_pt2(exists)
if(.not.exists) then
call ezfio_has_fci_energy(exists)
open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write')
call ezfio_has_fci_energy_pt2(exists)
if(.not.exists) then
call ezfio_has_tc_scf_bitc_energy(exists)
if(exists) then
call ezfio_get_tc_scf_bitc_energy(e_ref)
call ezfio_has_fci_energy(exists)
if(.not.exists) then
call ezfio_has_cisd_energy(exists)
if(.not.exists) then
call ezfio_has_tc_scf_bitc_energy(exists)
if(exists) then
call ezfio_get_tc_scf_bitc_energy(e_ref)
endif
else
call ezfio_get_cisd_energy(e_ref)
endif
else
call ezfio_get_fci_energy(e_ref)
endif
else
call ezfio_get_fci_energy_pt2(e_ref)
endif
endif
write(iunit,*) e_ref
write(iunit,*) e_ref
close(iunit)
end

3
src/tc_bi_ortho/slater_tc.irp.f
View File

@ -324,6 +324,9 @@ subroutine single_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
call get_single_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
! if(h1==14.and.p1==2)then
! print*,'h1,p1 old = ',h1,p1
! endif
hmono = mo_bi_ortho_tc_one_e(p1,h1) * phase

37
src/tc_bi_ortho/slater_tc_3e.irp.f
View File

@ -49,8 +49,6 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
if(Ne(1)+Ne(2).ge.3)then
!! ! alpha/alpha/beta three-body
double precision :: accu
accu = 0.d0
do i = 1, Ne(1)
ii = occ(i,1)
do j = i+1, Ne(1)
@ -62,14 +60,11 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
hthree += direct_int - exchange_int
accu += direct_int - exchange_int
enddo
enddo
enddo
!print*,'aab = ',accu
! beta/beta/alpha three-body
accu = 0.d0
do i = 1, Ne(2)
ii = occ(i,2)
do j = i+1, Ne(2)
@ -79,14 +74,11 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
hthree += direct_int - exchange_int
accu += direct_int - exchange_int
enddo
enddo
enddo
!print*,'abb = ',accu
! alpha/alpha/alpha three-body
accu = 0.d0
do i = 1, Ne(1)
ii = occ(i,1) ! 1
do j = i+1, Ne(1)
@ -95,14 +87,11 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
mm = occ(m,1) ! 3
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
accu += three_e_diag_parrallel_spin(mm,jj,ii)
enddo
enddo
enddo
!print*,'aaa = ',accu
! beta/beta/beta three-body
accu = 0.d0
do i = 1, Ne(2)
ii = occ(i,2) ! 1
do j = i+1, Ne(2)
@ -111,11 +100,9 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
mm = occ(m,2) ! 3
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
accu += three_e_diag_parrallel_spin(mm,jj,ii)
enddo
enddo
enddo
!print*,'bbb = ',accu
endif
end
@ -269,20 +256,16 @@ subroutine double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
if(Ne(1)+Ne(2).ge.3)then
if(s1==s2)then ! same spin excitation
ispin = other_spin(s1)
! print*,'htilde ij'
do m = 1, Ne(ispin) ! direct(other_spin) - exchange(s1)
mm = occ(m,ispin)
!! direct_int = three_body_ints_bi_ort(mm,p2,p1,mm,h2,h1)
!! exchange_int = three_body_ints_bi_ort(mm,p2,p1,mm,h1,h2)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
! print*,direct_int,exchange_int
hthree += direct_int - exchange_int
enddo
do m = 1, Ne(s1) ! pure contribution from s1
mm = occ(m,s1)
hthree += three_e_double_parrallel_spin(mm,p2,h2,p1,h1)
enddo
do m = 1, Ne(ispin) ! direct(other_spin) - exchange(s1)
mm = occ(m,ispin)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
hthree += direct_int - exchange_int
enddo
do m = 1, Ne(s1) ! pure contribution from s1
mm = occ(m,s1)
hthree += three_e_double_parrallel_spin(mm,p2,h2,p1,h1)
enddo
else ! different spin excitation
do m = 1, Ne(s1)
mm = occ(m,s1) !

86
src/tc_bi_ortho/slater_tc_opt.irp.f Normal file
View File

@ -0,0 +1,86 @@
subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the detail of the matrix element in terms of single, two and three electron contribution.
!! WARNING !!
!
! Non hermitian !!
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hmono, htwoe, hthree, htot
integer :: degree
hmono = 0.d0
htwoe = 0.d0
htot = 0.d0
hthree = 0.D0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.gt.2) return
if(degree == 0)then
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
else if (degree == 1)then
call single_htilde_mu_mat_fock_bi_ortho(Nint,key_j, key_i , hmono, htwoe, hthree, htot)
else if(degree == 2)then
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
endif
if(degree==0) then
htot += nuclear_repulsion
endif
end
! ---
subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
!! WARNING !!
!
! Non hermitian !!
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: htot
integer :: degree
htot = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.gt.2) return
if(degree == 0)then
call diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_i,htot)
else if (degree == 1)then
call single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint,key_j, key_i , htot)
else if(degree == 2)then
call double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
endif
if(degree==0) then
htot += nuclear_repulsion
endif
end
! ---

473
src/tc_bi_ortho/slater_tc_opt_diag.irp.f Normal file
View File

@ -0,0 +1,473 @@
BEGIN_PROVIDER [ double precision, ref_tc_energy_tot]
&BEGIN_PROVIDER [ double precision, ref_tc_energy_1e]
&BEGIN_PROVIDER [ double precision, ref_tc_energy_2e]
&BEGIN_PROVIDER [ double precision, ref_tc_energy_3e]
implicit none
BEGIN_DOC
! Various component of the TC energy for the reference "HF" Slater determinant
END_DOC
double precision :: hmono, htwoe, htot, hthree
call diag_htilde_mu_mat_bi_ortho(N_int,HF_bitmask , hmono, htwoe, htot)
ref_tc_energy_1e = hmono
ref_tc_energy_2e = htwoe
if(three_body_h_tc)then
call diag_htilde_three_body_ints_bi_ort(N_int, HF_bitmask, hthree)
ref_tc_energy_3e = hthree
else
ref_tc_energy_3e = 0.d0
endif
ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e
END_PROVIDER
subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)
implicit none
BEGIN_DOC
! Computes $\langle i|H|i \rangle$.
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
double precision, intent(out) :: hmono,htwoe,htot,hthree
integer(bit_kind) :: hole(Nint,2)
integer(bit_kind) :: particle(Nint,2)
integer :: i, nexc(2), ispin
integer :: occ_particle(Nint*bit_kind_size,2)
integer :: occ_hole(Nint*bit_kind_size,2)
integer(bit_kind) :: det_tmp(Nint,2)
integer :: na, nb
ASSERT (Nint > 0)
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
nexc(1) = 0
nexc(2) = 0
do i=1,Nint
hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
particle(i,1) = iand(hole(i,1),det_in(i,1))
particle(i,2) = iand(hole(i,2),det_in(i,2))
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
nexc(1) = nexc(1) + popcnt(hole(i,1))
nexc(2) = nexc(2) + popcnt(hole(i,2))
enddo
if (nexc(1)+nexc(2) == 0) then
hmono = ref_tc_energy_1e
htwoe = ref_tc_energy_2e
hthree= ref_tc_energy_3e
htot = ref_tc_energy_tot
return
endif
!call debug_det(det_in,Nint)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
!DIR$ FORCEINLINE
call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
det_tmp = ref_bitmask
hmono = ref_tc_energy_1e
htwoe = ref_tc_energy_2e
hthree= ref_tc_energy_3e
do ispin=1,2
na = elec_num_tab(ispin)
nb = elec_num_tab(iand(ispin,1)+1)
do i=1,nexc(ispin)
!DIR$ FORCEINLINE
call ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, hmono,htwoe,hthree, Nint,na,nb)
!DIR$ FORCEINLINE
call a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, hmono,htwoe,hthree, Nint,na,nb)
enddo
enddo
htot = hmono+htwoe+hthree
end
subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes one- and two-body energy corresponding
!
! to the ADDITION of an electron in an orbital 'iorb' of spin 'ispin'
!
! onto a determinant 'key'.
!
! in output, the determinant key is changed by the ADDITION of that electron
!
! and the quantities hmono,htwoe,hthree are INCREMENTED
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hmono,htwoe,hthree
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i,jj,mm,j,m
double precision :: direct_int, exchange_int
if (iorb < 1) then
print *, irp_here, ': iorb < 1'
print *, iorb, mo_num
stop -1
endif
if (iorb > mo_num) then
print *, irp_here, ': iorb > mo_num'
print *, iorb, mo_num
stop -1
endif
ASSERT (ispin > 0)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
ASSERT (tmp(1) == elec_alpha_num)
ASSERT (tmp(2) == elec_beta_num)
k = shiftr(iorb-1,bit_kind_shift)+1
ASSERT (k >0)
l = iorb - shiftl(k-1,bit_kind_shift)-1
ASSERT (l >= 0)
key(k,ispin) = ibset(key(k,ispin),l)
other_spin = iand(ispin,1)+1
hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
! Same spin
do i=1,na
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
enddo
if(three_body_h_tc)then
!!!!! 3-e part
!! same-spin/same-spin
do j = 1, na
jj = occ(j,ispin)
do m = j+1, na
mm = occ(m,ispin)
hthree += three_e_diag_parrallel_spin_prov(mm,jj,iorb)
enddo
enddo
!! same-spin/oposite-spin
do j = 1, na
jj = occ(j,ispin)
do m = 1, nb
mm = occ(m,other_spin)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
hthree += direct_int - exchange_int
enddo
enddo
!! oposite-spin/opposite-spin
do j = 1, nb
jj = occ(j,other_spin)
do m = j+1, nb
mm = occ(m,other_spin)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
hthree += direct_int - exchange_int
enddo
enddo
endif
na = na+1
end
subroutine a_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes one- and two-body energy corresponding
!
! to the REMOVAL of an electron in an orbital 'iorb' of spin 'ispin'
!
! onto a determinant 'key'.
!
! in output, the determinant key is changed by the REMOVAL of that electron
!
! and the quantities hmono,htwoe,hthree are INCREMENTED
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hmono,htwoe,hthree
double precision :: direct_int, exchange_int
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i,jj,mm,j,m
integer :: tmp(2)
ASSERT (iorb > 0)
ASSERT (ispin > 0)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
k = shiftr(iorb-1,bit_kind_shift)+1
ASSERT (k>0)
l = iorb - shiftl(k-1,bit_kind_shift)-1
key(k,ispin) = ibclr(key(k,ispin),l)
other_spin = iand(ispin,1)+1
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
na = na-1
hmono = hmono - mo_bi_ortho_tc_one_e(iorb,iorb)
! Same spin
do i=1,na
htwoe= htwoe- mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
htwoe= htwoe- mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
enddo
if(three_body_h_tc)then
!!!!! 3-e part
!! same-spin/same-spin
do j = 1, na
jj = occ(j,ispin)
do m = j+1, na
mm = occ(m,ispin)
hthree -= three_e_diag_parrallel_spin_prov(mm,jj,iorb)
enddo
enddo
!! same-spin/oposite-spin
do j = 1, na
jj = occ(j,ispin)
do m = 1, nb
mm = occ(m,other_spin)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
hthree -= (direct_int - exchange_int)
enddo
enddo
!! oposite-spin/opposite-spin
do j = 1, nb
jj = occ(j,other_spin)
do m = j+1, nb
mm = occ(m,other_spin)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
hthree -= (direct_int - exchange_int)
enddo
enddo
endif
end
subroutine diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, det_in,htot)
implicit none
BEGIN_DOC
! Computes $\langle i|H|i \rangle$. WITHOUT ANY CONTRIBUTIONS FROM 3E TERMS
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
double precision, intent(out) :: htot
double precision :: hmono,htwoe
integer(bit_kind) :: hole(Nint,2)
integer(bit_kind) :: particle(Nint,2)
integer :: i, nexc(2), ispin
integer :: occ_particle(Nint*bit_kind_size,2)
integer :: occ_hole(Nint*bit_kind_size,2)
integer(bit_kind) :: det_tmp(Nint,2)
integer :: na, nb
ASSERT (Nint > 0)
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
nexc(1) = 0
nexc(2) = 0
do i=1,Nint
hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
particle(i,1) = iand(hole(i,1),det_in(i,1))
particle(i,2) = iand(hole(i,2),det_in(i,2))
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
nexc(1) = nexc(1) + popcnt(hole(i,1))
nexc(2) = nexc(2) + popcnt(hole(i,2))
enddo
if (nexc(1)+nexc(2) == 0) then
hmono = ref_tc_energy_1e
htwoe = ref_tc_energy_2e
htot = ref_tc_energy_tot
return
endif
!call debug_det(det_in,Nint)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
!DIR$ FORCEINLINE
call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
det_tmp = ref_bitmask
hmono = ref_tc_energy_1e
htwoe = ref_tc_energy_2e
do ispin=1,2
na = elec_num_tab(ispin)
nb = elec_num_tab(iand(ispin,1)+1)
do i=1,nexc(ispin)
!DIR$ FORCEINLINE
call ac_tc_operator_no_3e( occ_particle(i,ispin), ispin, det_tmp, hmono,htwoe, Nint,na,nb)
!DIR$ FORCEINLINE
call a_tc_operator_no_3e ( occ_hole (i,ispin), ispin, det_tmp, hmono,htwoe, Nint,na,nb)
enddo
enddo
htot = hmono+htwoe
end
subroutine ac_tc_operator_no_3e(iorb,ispin,key,hmono,htwoe,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes one- and two-body energy corresponding
!
! to the ADDITION of an electron in an orbital 'iorb' of spin 'ispin'
!
! onto a determinant 'key'.
!
! in output, the determinant key is changed by the ADDITION of that electron
!
! and the quantities hmono,htwoe are INCREMENTED
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hmono,htwoe
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i,jj,mm,j,m
double precision :: direct_int, exchange_int
if (iorb < 1) then
print *, irp_here, ': iorb < 1'
print *, iorb, mo_num
stop -1
endif
if (iorb > mo_num) then
print *, irp_here, ': iorb > mo_num'
print *, iorb, mo_num
stop -1
endif
ASSERT (ispin > 0)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
ASSERT (tmp(1) == elec_alpha_num)
ASSERT (tmp(2) == elec_beta_num)
k = shiftr(iorb-1,bit_kind_shift)+1
ASSERT (k >0)
l = iorb - shiftl(k-1,bit_kind_shift)-1
ASSERT (l >= 0)
key(k,ispin) = ibset(key(k,ispin),l)
other_spin = iand(ispin,1)+1
hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
! Same spin
do i=1,na
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
enddo
na = na+1
end
subroutine a_tc_operator_no_3e(iorb,ispin,key,hmono,htwoe,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes one- and two-body energy corresponding
!
! to the REMOVAL of an electron in an orbital 'iorb' of spin 'ispin'
!
! onto a determinant 'key'.
!
! in output, the determinant key is changed by the REMOVAL of that electron
!
! and the quantities hmono,htwoe are INCREMENTED
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hmono,htwoe
double precision :: direct_int, exchange_int
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i,jj,mm,j,m
integer :: tmp(2)
ASSERT (iorb > 0)
ASSERT (ispin > 0)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
k = shiftr(iorb-1,bit_kind_shift)+1
ASSERT (k>0)
l = iorb - shiftl(k-1,bit_kind_shift)-1
key(k,ispin) = ibclr(key(k,ispin),l)
other_spin = iand(ispin,1)+1
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
na = na-1
hmono = hmono - mo_bi_ortho_tc_one_e(iorb,iorb)
! Same spin
do i=1,na
htwoe= htwoe- mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
htwoe= htwoe- mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
enddo
end

476
src/tc_bi_ortho/slater_tc_opt_double.irp.f Normal file
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@ -0,0 +1,476 @@
subroutine double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: hmono, htwoe, hthree, htot
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: get_mo_two_e_integral_tc_int,phase
call get_excitation_degree(key_i, key_j, degree, Nint)
hmono = 0.d0
htwoe = 0.d0
hthree = 0.d0
htot = 0.d0
if(degree.ne.2)then
return
endif
integer :: degree_i,degree_j
call get_excitation_degree(ref_bitmask,key_i,degree_i,N_int)
call get_excitation_degree(ref_bitmask,key_j,degree_j,N_int)
call get_double_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
if(s1.ne.s2)then
! opposite spin two-body
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
if(three_body_h_tc)then
if(.not.double_normal_ord)then
if(degree_i>degree_j)then
call three_comp_two_e_elem(key_j,h1,h2,p1,p2,s1,s2,hthree)
else
call three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
endif
elseif(double_normal_ord.and.elec_num+elec_num.gt.2)then
htwoe += normal_two_body_bi_orth(p2,h2,p1,h1)!!! WTF ???
endif
endif
else
! same spin two-body
! direct terms
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! exchange terms
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
if(three_body_h_tc)then
if(.not.double_normal_ord)then
if(degree_i>degree_j)then
call three_comp_two_e_elem(key_j,h1,h2,p1,p2,s1,s2,hthree)
else
call three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
endif
elseif(double_normal_ord.and.elec_num+elec_num.gt.2)then
htwoe -= normal_two_body_bi_orth(h2,p1,h1,p2)!!! WTF ???
htwoe += normal_two_body_bi_orth(h1,p1,h2,p2)!!! WTF ???
endif
endif
endif
hthree *= phase
htwoe *= phase
htot = htwoe + hthree
end
subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
implicit none
integer(bit_kind), intent(in) :: key_i(N_int,2)
integer, intent(in) :: h1,h2,p1,p2,s1,s2
double precision, intent(out) :: hthree
integer :: nexc(2),i,ispin,na,nb
integer(bit_kind) :: hole(N_int,2)
integer(bit_kind) :: particle(N_int,2)
integer :: occ_hole(N_int*bit_kind_size,2)
integer :: occ_particle(N_int*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
integer(bit_kind) :: det_tmp(N_int,2)
integer :: ipart, ihole
double precision :: direct_int, exchange_int
nexc(1) = 0
nexc(2) = 0
!! Get all the holes and particles of key_i with respect to the ROHF determinant
do i=1,N_int
hole(i,1) = xor(key_i(i,1),ref_bitmask(i,1))
hole(i,2) = xor(key_i(i,2),ref_bitmask(i,2))
particle(i,1) = iand(hole(i,1),key_i(i,1))
particle(i,2) = iand(hole(i,2),key_i(i,2))
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
nexc(1) = nexc(1) + popcnt(hole(i,1))
nexc(2) = nexc(2) + popcnt(hole(i,2))
enddo
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(particle, occ_particle, tmp, N_int)
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
!DIR$ FORCEINLINE
call bitstring_to_list_ab(hole, occ_hole, tmp, N_int)
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
if(s1==s2.and.s1==1)then
!!!!!!!!!!!!!!!!!!!!!!!!!! alpha/alpha double exc
hthree = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
!!!!!!!!!!!!! Holes and particles !!!!!!!!!!!!!!!!!!!!!!!
ispin = 1 ! i==alpha ==> pure same spin terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
ipart=occ_particle(i,ispin)
hthree += three_e_double_parrallel_spin_prov(ipart,p2,h2,p1,h1)
ihole=occ_hole(i,ispin)
hthree -= three_e_double_parrallel_spin_prov(ihole,p2,h2,p1,h1)
enddo
ispin = 2 ! i==beta ==> alpha/alpha/beta terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
! exchange between (h1,p1) and (h2,p2)
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
hthree += direct_int - exchange_int
ihole=occ_hole(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
hthree -= direct_int - exchange_int
enddo
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
elseif(s1==s2.and.s1==2)then
!!!!!!!!!!!!!!!!!!!!!!!!!! beta/beta double exc
hthree = eff_2_e_from_3_e_bb(p2,p1,h2,h1)
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
!!!!!!!!!!!!! Holes and particles !!!!!!!!!!!!!!!!!!!!!!!
ispin = 2 ! i==beta ==> pure same spin terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
ipart=occ_particle(i,ispin)
hthree += three_e_double_parrallel_spin_prov(ipart,p2,h2,p1,h1)
ihole=occ_hole(i,ispin)
hthree -= three_e_double_parrallel_spin_prov(ihole,p2,h2,p1,h1)
enddo
ispin = 1 ! i==alpha==> beta/beta/alpha terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
! exchange between (h1,p1) and (h2,p2)
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
hthree += direct_int - exchange_int
ihole=occ_hole(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
hthree -= direct_int - exchange_int
enddo
else ! (h1,p1) == alpha/(h2,p2) == beta
hthree = eff_2_e_from_3_e_ab(p2,p1,h2,h1)
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
!!!!!!!!!!!!! Holes and particles !!!!!!!!!!!!!!!!!!!!!!!
ispin = 1 ! i==alpha ==> alpha/beta/alpha terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
! exchange between (h1,p1) and i
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch13_bi_ort(ipart,p2,h2,p1,h1)
hthree += direct_int - exchange_int
ihole=occ_hole(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch13_bi_ort(ihole,p2,h2,p1,h1)
hthree -= direct_int - exchange_int
enddo
ispin = 2 ! i==beta ==> alpha/beta/beta terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
! exchange between (h2,p2) and i
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch23_bi_ort(ipart,p2,h2,p1,h1)
hthree += direct_int - exchange_int
ihole=occ_hole(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch23_bi_ort(ihole,p2,h2,p1,h1)
hthree -= direct_int - exchange_int
enddo
endif
end
BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_ab, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for alpha/beta double excitations
!
! from contraction with HF density = a^{dagger}_p1_alpha a^{dagger}_p2_beta a_h2_beta a_h1_alpha
END_DOC
integer :: i,h1,p1,h2,p2
integer :: hh1,hh2,pp1,pp2,m,mm
integer :: Ne(2)
integer, allocatable :: occ(:,:)
double precision :: contrib
allocate( occ(N_int*bit_kind_size,2) )
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
call give_contrib_for_abab(1,1,1,1,occ,Ne,contrib)
eff_2_e_from_3_e_ab = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP SHARED (n_act_orb, list_act, Ne,occ, eff_2_e_from_3_e_ab)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! alpha
h1 = list_act(hh1)
do hh2 = 1, n_act_orb !! beta
h2 = list_act(hh2)
do pp1 = 1, n_act_orb !! alpha
p1 = list_act(pp1)
do pp2 = 1, n_act_orb !! beta
p2 = list_act(pp2)
call give_contrib_for_abab(h1,h2,p1,p2,occ,Ne,contrib)
eff_2_e_from_3_e_ab(p2,p1,h2,h1) = contrib
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
subroutine give_contrib_for_abab(h1,h2,p1,p2,occ,Ne,contrib)
implicit none
BEGIN_DOC
! gives the contribution for a double excitation (h1,p1)_alpha (h2,p2)_beta
!
! on top of a determinant whose occupied orbitals is in (occ, Ne)
END_DOC
integer, intent(in) :: h1,h2,p1,p2,occ(N_int*bit_kind_size,2),Ne(2)
double precision, intent(out) :: contrib
integer :: mm,m
double precision :: direct_int, exchange_int
!! h1,p1 == alpha
!! h2,p2 == beta
contrib = 0.d0
do mm = 1, Ne(1) !! alpha
m = occ(mm,1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and m
exchange_int = three_e_5_idx_exch13_bi_ort(mm,p2,h2,p1,h1)
contrib += direct_int - exchange_int
enddo
do mm = 1, Ne(2) !! beta
m = occ(mm,2)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h2,p2) and m
exchange_int = three_e_5_idx_exch23_bi_ort(mm,p2,h2,p1,h1)
contrib += direct_int - exchange_int
enddo
end
BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_aa, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for alpha/alpha double excitations
!
! from contractionelec_alpha_num with HF density = a^{dagger}_p1_alpha a^{dagger}_p2_alpha a_h2_alpha a_h1_alpha
!
! WARNING :: to be coherent with the phase convention used in the Hamiltonian matrix elements, you must fulfill
!
! |||| h2>h1, p2>p1 ||||
END_DOC
integer :: i,h1,p1,h2,p2
integer :: hh1,hh2,pp1,pp2,m,mm
integer :: Ne(2)
integer, allocatable :: occ(:,:)
double precision :: contrib
allocate( occ(N_int*bit_kind_size,2) )
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
call give_contrib_for_aaaa(1 ,1 ,1 ,1 ,occ,Ne,contrib)
eff_2_e_from_3_e_aa = 100000000.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP SHARED (n_act_orb, list_act, Ne,occ, eff_2_e_from_3_e_aa)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! alpha
h1 = list_act(hh1)
do hh2 = hh1+1, n_act_orb !! alpha
h2 = list_act(hh2)
do pp1 = 1, n_act_orb !! alpha
p1 = list_act(pp1)
do pp2 = pp1+1, n_act_orb !! alpha
p2 = list_act(pp2)
call give_contrib_for_aaaa(h1,h2,p1,p2,occ,Ne,contrib)
eff_2_e_from_3_e_aa(p2,p1,h2,h1) = contrib
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
subroutine give_contrib_for_aaaa(h1,h2,p1,p2,occ,Ne,contrib)
implicit none
BEGIN_DOC
! gives the contribution for a double excitation (h1,p1)_alpha (h2,p2)_alpha
!
! on top of a determinant whose occupied orbitals is in (occ, Ne)
END_DOC
integer, intent(in) :: h1,h2,p1,p2,occ(N_int*bit_kind_size,2),Ne(2)
double precision, intent(out) :: contrib
integer :: mm,m
double precision :: direct_int, exchange_int
!! h1,p1 == alpha
!! h2,p2 == alpha
contrib = 0.d0
do mm = 1, Ne(1) !! alpha ==> pure parallele spin contribution
m = occ(mm,1)
contrib += three_e_double_parrallel_spin_prov(m,p2,h2,p1,h1)
enddo
do mm = 1, Ne(2) !! beta
m = occ(mm,2)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and (h2,p2)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
contrib += direct_int - exchange_int
enddo
end
BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_bb, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for beta/beta double excitations
!
! from contractionelec_beta_num with HF density = a^{dagger}_p1_beta a^{dagger}_p2_beta a_h2_beta a_h1_beta
!
! WARNING :: to be coherent with the phase convention used in the Hamiltonian matrix elements, you must fulfill
!
! |||| h2>h1, p2>p1 ||||
END_DOC
integer :: i,h1,p1,h2,p2
integer :: hh1,hh2,pp1,pp2,m,mm
integer :: Ne(2)
integer, allocatable :: occ(:,:)
double precision :: contrib
allocate( occ(N_int*bit_kind_size,2) )
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
call give_contrib_for_bbbb(1,1 ,1 ,1 ,occ,Ne,contrib)
eff_2_e_from_3_e_bb = 100000000.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP SHARED (n_act_orb, list_act, Ne,occ, eff_2_e_from_3_e_bb)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! beta
h1 = list_act(hh1)
do hh2 = hh1+1, n_act_orb !! beta
h2 = list_act(hh2)
do pp1 = 1, n_act_orb !! beta
p1 = list_act(pp1)
do pp2 = pp1+1, n_act_orb !! beta
p2 = list_act(pp2)
call give_contrib_for_bbbb(h1,h2,p1,p2,occ,Ne,contrib)
eff_2_e_from_3_e_bb(p2,p1,h2,h1) = contrib
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
subroutine give_contrib_for_bbbb(h1,h2,p1,p2,occ,Ne,contrib)
implicit none
BEGIN_DOC
! gives the contribution for a double excitation (h1,p1)_beta (h2,p2)_beta
!
! on top of a determinant whose occupied orbitals is in (occ, Ne)
END_DOC
integer, intent(in) :: h1,h2,p1,p2,occ(N_int*bit_kind_size,2),Ne(2)
double precision, intent(out) :: contrib
integer :: mm,m
double precision :: direct_int, exchange_int
!! h1,p1 == beta
!! h2,p2 == beta
contrib = 0.d0
do mm = 1, Ne(2) !! beta ==> pure parallele spin contribution
m = occ(mm,1)
contrib += three_e_double_parrallel_spin_prov(m,p2,h2,p1,h1)
enddo
do mm = 1, Ne(1) !! alpha
m = occ(mm,1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and (h2,p2)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
contrib += direct_int - exchange_int
enddo
end
subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: htot
double precision :: hmono, htwoe
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: get_mo_two_e_integral_tc_int,phase
call get_excitation_degree(key_i, key_j, degree, Nint)
hmono = 0.d0
htwoe = 0.d0
htot = 0.d0
if(degree.ne.2)then
return
endif
integer :: degree_i,degree_j
call get_excitation_degree(ref_bitmask,key_i,degree_i,N_int)
call get_excitation_degree(ref_bitmask,key_j,degree_j,N_int)
call get_double_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
if(s1.ne.s2)then
! opposite spin two-body
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
else
! same spin two-body
! direct terms
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! exchange terms
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
endif
htwoe *= phase
htot = htwoe
end

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src/tc_bi_ortho/slater_tc_opt_single.irp.f Normal file
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subroutine single_htilde_mu_mat_fock_bi_ortho (Nint, key_j, key_i, hmono, htwoe, hthree, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: hmono, htwoe, hthree, htot
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: get_mo_two_e_integral_tc_int, phase
double precision :: direct_int, exchange_int_12, exchange_int_23, exchange_int_13
integer :: other_spin(2)
integer(bit_kind) :: key_j_core(Nint,2), key_i_core(Nint,2)
other_spin(1) = 2
other_spin(2) = 1
hmono = 0.d0
htwoe = 0.d0
hthree = 0.d0
htot = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.ne.1)then
return
endif
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
call get_single_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
call get_single_excitation_from_fock_tc(key_i,key_j,h1,p1,s1,phase,hmono,htwoe,hthree,htot)
end
subroutine get_single_excitation_from_fock_tc(key_i,key_j,h,p,spin,phase,hmono,htwoe,hthree,htot)
use bitmasks
implicit none
integer,intent(in) :: h,p,spin
double precision, intent(in) :: phase
integer(bit_kind), intent(in) :: key_i(N_int,2), key_j(N_int,2)
double precision, intent(out) :: hmono,htwoe,hthree,htot
integer(bit_kind) :: differences(N_int,2)
integer(bit_kind) :: hole(N_int,2)
integer(bit_kind) :: partcl(N_int,2)
integer :: occ_hole(N_int*bit_kind_size,2)
integer :: occ_partcl(N_int*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
integer :: i0,i
double precision :: buffer_c(mo_num),buffer_x(mo_num)
do i=1, mo_num
buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
enddo
do i = 1, N_int
differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
partcl(i,1) = iand(differences(i,1),key_i(i,1))
partcl(i,2) = iand(differences(i,2),key_i(i,2))
enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
hmono = mo_bi_ortho_tc_one_e(p,h)
htwoe = fock_op_2_e_tc_closed_shell(p,h)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)
htwoe -= buffer_c(i)
enddo
do i0 = 1, n_occ_ab_hole(2)
i = occ_hole(i0,2)
htwoe -= buffer_c(i)
enddo
! holes :: exchange terms
do i0 = 1, n_occ_ab_hole(spin)
i = occ_hole(i0,spin)
htwoe += buffer_x(i)
enddo
! particles :: direct terms
do i0 = 1, n_occ_ab_partcl(1)
i = occ_partcl(i0,1)
htwoe += buffer_c(i)
enddo
do i0 = 1, n_occ_ab_partcl(2)
i = occ_partcl(i0,2)
htwoe += buffer_c(i)
enddo
! particles :: exchange terms
do i0 = 1, n_occ_ab_partcl(spin)
i = occ_partcl(i0,spin)
htwoe -= buffer_x(i)
enddo
hthree = 0.d0
if (three_body_h_tc)then
call three_comp_fock_elem(key_i,h,p,spin,hthree)
endif
htwoe = htwoe * phase
hmono = hmono * phase
hthree = hthree * phase
htot = htwoe + hmono + hthree
end
subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
implicit none
integer,intent(in) :: h_fock,p_fock,ispin_fock
integer(bit_kind), intent(in) :: key_i(N_int,2)
double precision, intent(out) :: hthree
integer :: nexc(2),i,ispin,na,nb
integer(bit_kind) :: hole(N_int,2)
integer(bit_kind) :: particle(N_int,2)
integer :: occ_hole(N_int*bit_kind_size,2)
integer :: occ_particle(N_int*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
integer(bit_kind) :: det_tmp(N_int,2)
nexc(1) = 0
nexc(2) = 0
!! Get all the holes and particles of key_i with respect to the ROHF determinant
do i=1,N_int
hole(i,1) = xor(key_i(i,1),ref_bitmask(i,1))
hole(i,2) = xor(key_i(i,2),ref_bitmask(i,2))
particle(i,1) = iand(hole(i,1),key_i(i,1))
particle(i,2) = iand(hole(i,2),key_i(i,2))
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
nexc(1) = nexc(1) + popcnt(hole(i,1))
nexc(2) = nexc(2) + popcnt(hole(i,2))
enddo
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(particle, occ_particle, tmp, N_int)
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
!DIR$ FORCEINLINE
call bitstring_to_list_ab(hole, occ_hole, tmp, N_int)
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
!! Initialize the matrix element with the reference ROHF Slater determinant Fock element
if(ispin_fock==1)then
hthree = fock_a_tot_3e_bi_orth(p_fock,h_fock)
else
hthree = fock_b_tot_3e_bi_orth(p_fock,h_fock)
endif
det_tmp = ref_bitmask
do ispin=1,2
na = elec_num_tab(ispin)
nb = elec_num_tab(iand(ispin,1)+1)
do i=1,nexc(ispin)
!DIR$ FORCEINLINE
call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
!DIR$ FORCEINLINE
call fock_a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
enddo
enddo
end
subroutine fock_ac_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes the contribution to the three-electron part of the Fock operator
!
! a^dagger_{p_fock} a_{h_fock} of spin ispin_fock
!
! on top of a determinant 'key' on which you ADD an electron of spin ispin in orbital iorb
!
! in output, the determinant key is changed by the ADDITION of that electron
!
! the output hthree is INCREMENTED
END_DOC
integer, intent(in) :: iorb, ispin, Nint, h_fock,p_fock, ispin_fock
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hthree
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i,jj,j
double precision :: direct_int, exchange_int
if (iorb < 1) then
print *, irp_here, ': iorb < 1'
print *, iorb, mo_num
stop -1
endif
if (iorb > mo_num) then
print *, irp_here, ': iorb > mo_num'
print *, iorb, mo_num
stop -1
endif
ASSERT (ispin > 0)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
ASSERT (tmp(1) == elec_alpha_num)
ASSERT (tmp(2) == elec_beta_num)
k = shiftr(iorb-1,bit_kind_shift)+1
ASSERT (k >0)
l = iorb - shiftl(k-1,bit_kind_shift)-1
ASSERT (l >= 0)
key(k,ispin) = ibset(key(k,ispin),l)
other_spin = iand(ispin,1)+1
!! spin of other electrons == ispin
if(ispin == ispin_fock)then
!! in what follows :: jj == other electrons in the determinant
!! :: iorb == electron that has been added of spin ispin
!! :: p_fock, h_fock == hole particle of spin ispin_fock
!! jj = ispin = ispin_fock >> pure parallel spin
do j = 1, na
jj = occ(j,ispin)
hthree += three_e_single_parrallel_spin_prov(jj,iorb,p_fock,h_fock)
enddo
!! spin of jj == other spin than ispin AND ispin_fock
!! exchange between the iorb and (h_fock, p_fock)
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch12_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree += direct_int - exchange_int
enddo
else !! ispin NE to ispin_fock
!! jj = ispin BUT NON EQUAL TO ispin_fock
!! exchange between the jj and iorb
do j = 1, na
jj = occ(j,ispin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch23_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree += direct_int - exchange_int
enddo
!! jj = other_spin than ispin BUT jj == ispin_fock
!! exchange between jj and (h_fock,p_fock)
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch13_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree += direct_int - exchange_int
enddo
endif
na = na+1
end
subroutine fock_a_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes the contribution to the three-electron part of the Fock operator
!
! a^dagger_{p_fock} a_{h_fock} of spin ispin_fock
!
! on top of a determinant 'key' on which you REMOVE an electron of spin ispin in orbital iorb
!
! in output, the determinant key is changed by the REMOVAL of that electron
!
! the output hthree is INCREMENTED
END_DOC
integer, intent(in) :: iorb, ispin, Nint, h_fock,p_fock, ispin_fock
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hthree
double precision :: direct_int, exchange_int
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i,jj,mm,j,m
integer :: tmp(2)
ASSERT (iorb > 0)
ASSERT (ispin > 0)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
k = shiftr(iorb-1,bit_kind_shift)+1
ASSERT (k>0)
l = iorb - shiftl(k-1,bit_kind_shift)-1
key(k,ispin) = ibclr(key(k,ispin),l)
other_spin = iand(ispin,1)+1
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
na = na-1
!! spin of other electrons == ispin
if(ispin == ispin_fock)then
!! in what follows :: jj == other electrons in the determinant
!! :: iorb == electron that has been added of spin ispin
!! :: p_fock, h_fock == hole particle of spin ispin_fock
!! jj = ispin = ispin_fock >> pure parallel spin
do j = 1, na
jj = occ(j,ispin)
hthree -= three_e_single_parrallel_spin_prov(jj,iorb,p_fock,h_fock)
enddo
!! spin of jj == other spin than ispin AND ispin_fock
!! exchange between the iorb and (h_fock, p_fock)
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch12_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree -= direct_int - exchange_int
enddo
else !! ispin NE to ispin_fock
!! jj = ispin BUT NON EQUAL TO ispin_fock
!! exchange between the jj and iorb
do j = 1, na
jj = occ(j,ispin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch23_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree -= direct_int - exchange_int
enddo
!! jj = other_spin than ispin BUT jj == ispin_fock
!! exchange between jj and (h_fock,p_fock)
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch13_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree -= direct_int - exchange_int
enddo
endif
end
BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Closed-shell part of the Fock operator for the TC operator
END_DOC
integer :: h0,p0,h,p,k0,k,i
integer :: n_occ_ab(2)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab_virt(2)
integer :: occ_virt(N_int*bit_kind_size,2)
integer(bit_kind) :: key_test(N_int)
integer(bit_kind) :: key_virt(N_int,2)
double precision :: accu
fock_op_2_e_tc_closed_shell = -1000.d0
call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
do i = 1, N_int
key_virt(i,1) = full_ijkl_bitmask(i)
key_virt(i,2) = full_ijkl_bitmask(i)
key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
! docc ---> virt single excitations
do h0 = 1, n_occ_ab(1)
h=occ(h0,1)
do p0 = 1, n_occ_ab_virt(1)
p = occ_virt(p0,1)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
enddo
fock_op_2_e_tc_closed_shell(p,h) = accu
enddo
enddo
do h0 = 1, n_occ_ab_virt(1)
h = occ_virt(h0,1)
do p0 = 1, n_occ_ab(1)
p=occ(p0,1)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
enddo
fock_op_2_e_tc_closed_shell(p,h) = accu
enddo
enddo
! virt ---> virt single excitations
do h0 = 1, n_occ_ab_virt(1)
h=occ_virt(h0,1)
do p0 = 1, n_occ_ab_virt(1)
p = occ_virt(p0,1)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
enddo
fock_op_2_e_tc_closed_shell(p,h) = accu
enddo
enddo
do h0 = 1, n_occ_ab_virt(1)
h = occ_virt(h0,1)
do p0 = 1, n_occ_ab_virt(1)
p=occ_virt(p0,1)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
enddo
fock_op_2_e_tc_closed_shell(p,h) = accu
enddo
enddo
! docc ---> docc single excitations
do h0 = 1, n_occ_ab(1)
h=occ(h0,1)
do p0 = 1, n_occ_ab(1)
p = occ(p0,1)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
enddo
fock_op_2_e_tc_closed_shell(p,h) = accu
enddo
enddo
do h0 = 1, n_occ_ab(1)
h = occ(h0,1)
do p0 = 1, n_occ_ab(1)
p=occ(p0,1)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
enddo
fock_op_2_e_tc_closed_shell(p,h) = accu
enddo
enddo
! do i = 1, mo_num
! write(*,'(100(F10.5,X))')fock_op_2_e_tc_closed_shell(:,i)
! enddo
END_PROVIDER
subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: htot
double precision :: hmono, htwoe
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: get_mo_two_e_integral_tc_int, phase
double precision :: direct_int, exchange_int_12, exchange_int_23, exchange_int_13
integer :: other_spin(2)
integer(bit_kind) :: key_j_core(Nint,2), key_i_core(Nint,2)
other_spin(1) = 2
other_spin(2) = 1
hmono = 0.d0
htwoe = 0.d0
htot = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.ne.1)then
return
endif
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
call get_single_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
call get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h1,p1,s1,phase,hmono,htwoe,htot)
end
subroutine get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h,p,spin,phase,hmono,htwoe,htot)
use bitmasks
implicit none
integer,intent(in) :: h,p,spin
double precision, intent(in) :: phase
integer(bit_kind), intent(in) :: key_i(N_int,2), key_j(N_int,2)
double precision, intent(out) :: hmono,htwoe,htot
integer(bit_kind) :: differences(N_int,2)
integer(bit_kind) :: hole(N_int,2)
integer(bit_kind) :: partcl(N_int,2)
integer :: occ_hole(N_int*bit_kind_size,2)
integer :: occ_partcl(N_int*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
integer :: i0,i
double precision :: buffer_c(mo_num),buffer_x(mo_num)
do i=1, mo_num
buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
enddo
do i = 1, N_int
differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
partcl(i,1) = iand(differences(i,1),key_i(i,1))
partcl(i,2) = iand(differences(i,2),key_i(i,2))
enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
hmono = mo_bi_ortho_tc_one_e(p,h)
htwoe = fock_op_2_e_tc_closed_shell(p,h)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)
htwoe -= buffer_c(i)
enddo
do i0 = 1, n_occ_ab_hole(2)
i = occ_hole(i0,2)
htwoe -= buffer_c(i)
enddo
! holes :: exchange terms
do i0 = 1, n_occ_ab_hole(spin)
i = occ_hole(i0,spin)
htwoe += buffer_x(i)
enddo
! particles :: direct terms
do i0 = 1, n_occ_ab_partcl(1)
i = occ_partcl(i0,1)
htwoe += buffer_c(i)
enddo
do i0 = 1, n_occ_ab_partcl(2)
i = occ_partcl(i0,2)
htwoe += buffer_c(i)
enddo
! particles :: exchange terms
do i0 = 1, n_occ_ab_partcl(spin)
i = occ_partcl(i0,spin)
htwoe -= buffer_x(i)
enddo
htwoe = htwoe * phase
hmono = hmono * phase
htot = htwoe + hmono
end

140
src/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f Normal file
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@ -0,0 +1,140 @@
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
!
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
!
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, m
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
three_e_diag_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) &
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do j = 1, mo_num
do m = j, mo_num
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do i = 1, mo_num
do j = 1, mo_num
do m = 1, j
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
three_e_single_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
integral = three_e_single_parrallel_spin(1,1,1,1)
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (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_double_parrallel_spin_prov(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 :: integral, wall1, wall0, three_e_double_parrallel_spin
three_e_double_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
call wall_time(wall0)
integral = three_e_double_parrallel_spin(1,1,1,1,1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
END_PROVIDER

70
src/tc_bi_ortho/tc_som.irp.f Normal file
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@ -0,0 +1,70 @@
! ---
program tc_som
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, ' starting ...'
print *, ' do not forget to do tc-scf first'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
! my_n_pt_r_grid = 10 ! small grid for quick debug
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
PROVIDE mu_erf
print *, ' mu = ', mu_erf
PROVIDE j1b_type
print *, ' j1b_type = ', j1b_type
print *, j1b_pen
read_wf = .true.
touch read_wf
call main()
end
! ---
subroutine main()
implicit none
integer :: i, i_HF, degree
double precision :: hmono_1, htwoe_1, hthree_1, htot_1
double precision :: hmono_2, htwoe_2, hthree_2, htot_2
double precision :: U_SOM
PROVIDE N_int N_det
do i = 1, N_det
call get_excitation_degree(HF_bitmask, psi_det(1,1,i), degree, N_int)
if(degree == 0) then
i_HF = i
exit
endif
enddo
print *, ' HF determinants:', i_HF
print *, ' N_det :', N_det
U_SOM = 0.d0
do i = 1, N_det
if(i == i_HF) cycle
call htilde_mu_mat_bi_ortho(psi_det(1,1,i_HF), psi_det(1,1,i), N_int, hmono_1, htwoe_1, hthree_1, htot_1)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,i_HF), N_int, hmono_2, htwoe_2, hthree_2, htot_2)
U_SOM += htot_1 * htot_2
enddo
U_SOM = 0.5d0 * U_SOM
print *, ' U_SOM = ', U_SOM
return
end subroutine main
! ---

102
src/tc_bi_ortho/test_normal_order.irp.f
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@ -10,6 +10,7 @@ program test_normal_order
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call provide_all_three_ints_bi_ortho
call test
end
@ -28,7 +29,7 @@ subroutine test
s2 = 2
accu = 0.d0
do h1 = 1, elec_beta_num
do p1 = elec_beta_num+1, mo_num
do p1 = elec_alpha_num+1, mo_num
do h2 = 1, elec_beta_num
do p2 = elec_beta_num+1, mo_num
det_i = ref_bitmask
@ -38,36 +39,93 @@ subroutine test
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree *= phase
normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
! !normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
call three_comp_two_e_elem(det_i,h1,h2,p1,p2,s1,s2,normal)
! normal = eff_2_e_from_3_e_ab(p2,p1,h2,h1)
accu += dabs(hthree-normal)
enddo
enddo
enddo
enddo
print*,'accu opposite spin = ',accu
print*,'accu opposite spin = ',accu
stop
s1 = 2
s2 = 2
accu = 0.d0
do h1 = 1, elec_beta_num
do p1 = elec_beta_num+1, mo_num
do h2 = h1+1, elec_beta_num
do p2 = elec_beta_num+1, mo_num
det_i = ref_bitmask
call do_single_excitation(det_i,h1,p1,s1,i_ok)
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree *= phase
normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
accu += dabs(hthree-normal)
enddo
! p2=6
! p1=5
! h2=2
! h1=1
s1 = 1
s2 = 1
accu = 0.d0
do h1 = 1, elec_alpha_num
do p1 = elec_alpha_num+1, mo_num
do p2 = p1+1, mo_num
do h2 = h1+1, elec_alpha_num
det_i = ref_bitmask
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
integer :: hh1, pp1, hh2, pp2, ss1, ss2
call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
hthree *= phase
! normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
normal = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
print*,pp2,pp1,hh2,hh1
print*,p2,p1,h2,h1
print*,hthree,normal,dabs(hthree-normal)
stop
endif
! print*,hthree,normal,dabs(hthree-normal)
accu += dabs(hthree-normal)
enddo
enddo
enddo
print*,'accu same spin = ',accu
enddo
print*,'accu same spin alpha = ',accu
s1 = 2
s2 = 2
accu = 0.d0
do h1 = 1, elec_beta_num
do p1 = elec_beta_num+1, mo_num
do p2 = p1+1, mo_num
do h2 = h1+1, elec_beta_num
det_i = ref_bitmask
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
hthree *= phase
! normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
normal = eff_2_e_from_3_e_bb(p2,p1,h2,h1)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
print*,pp2,pp1,hh2,hh1
print*,p2,p1,h2,h1
print*,hthree,normal,dabs(hthree-normal)
stop
endif
! print*,hthree,normal,dabs(hthree-normal)
accu += dabs(hthree-normal)
enddo
enddo
enddo
enddo
print*,'accu same spin beta = ',accu
end

303
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
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@ -11,121 +11,210 @@ program tc_bi_ortho
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call routine_2
call test_rout
! call test_slater_tc_opt
call timing_tot
! call timing_diag
! call timing_single
! call timing_double
end
subroutine test_rout
subroutine test_slater_tc_opt
implicit none
integer :: i,j,ii,jj
use bitmasks ! you need to include the bitmasks_module.f90 features
integer(bit_kind), allocatable :: det_i(:,:)
allocate(det_i(N_int,2))
det_i(:,:)= psi_det(:,:,1)
call debug_det(det_i,N_int)
integer, allocatable :: occ(:,:)
integer :: n_occ_ab(2)
allocate(occ(N_int*bit_kind_size,2))
call bitstring_to_list_ab(det_i, occ, n_occ_ab, N_int)
double precision :: hmono, htwoe, htot
call diag_htilde_mu_mat_bi_ortho(N_int, det_i, hmono, htwoe, htot)
print*,'hmono, htwoe, htot'
print*, hmono, htwoe, htot
print*,'alpha electrons orbital occupancy'
do i = 1, n_occ_ab(1) ! browsing the alpha electrons
j = occ(i,1)
print*,j,mo_bi_ortho_tc_one_e(j,j)
enddo
print*,'beta electrons orbital occupancy'
do i = 1, n_occ_ab(2) ! browsing the beta electrons
j = occ(i,2)
print*,j,mo_bi_ortho_tc_one_e(j,j)
enddo
print*,'alpha beta'
do i = 1, n_occ_ab(1)
ii = occ(i,1)
do j = 1, n_occ_ab(2)
jj = occ(j,2)
print*,ii,jj,mo_bi_ortho_tc_two_e(jj,ii,jj,ii)
enddo
enddo
print*,'alpha alpha'
do i = 1, n_occ_ab(1)
ii = occ(i,1)
do j = 1, n_occ_ab(1)
jj = occ(j,1)
print*,ii,jj,mo_bi_ortho_tc_two_e(jj,ii,jj,ii), mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
enddo
enddo
print*,'beta beta'
do i = 1, n_occ_ab(2)
ii = occ(i,2)
do j = 1, n_occ_ab(2)
jj = occ(j,2)
print*,ii,jj,mo_bi_ortho_tc_two_e(jj,ii,jj,ii), mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
enddo
enddo
end
subroutine routine_2
implicit none
integer :: i
double precision :: bi_ortho_mo_ints
print*,'H matrix'
integer :: i,j,degree
double precision :: hmono, htwoe, htot, hthree
double precision :: hnewmono, hnewtwoe, hnewthree, hnewtot
double precision :: accu_d ,i_count, accu
accu = 0.d0
accu_d = 0.d0
i_count = 0.d0
do i = 1, N_det
write(*,'(1000(F16.5,X))')htilde_matrix_elmt_bi_ortho(:,i)
enddo
i = 1
double precision :: phase
integer :: degree,h1, p1, h2, p2, s1, s2, exc(0:2,2,2)
call get_excitation_degree(ref_bitmask, psi_det(1,1,i), degree, N_int)
if(degree==2)then
call get_double_excitation(ref_bitmask, psi_det(1,1,i), exc, phase, N_int)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
print*,'h1,h2,p1,p2'
print*, h1,h2,p1,p2
print*,mo_bi_ortho_tc_two_e(p1,p2,h1,h2),mo_bi_ortho_tc_two_e(h1,h2,p1,p2)
endif
print*,'coef'
do i = 1, ao_num
print*,i,mo_l_coef(i,8),mo_r_coef(i,8)
enddo
! print*,'mdlqfmlqgmqglj'
! print*,'mo_bi_ortho_tc_two_e()',mo_bi_ortho_tc_two_e(2,2,3,3)
! print*,'bi_ortho_mo_ints ',bi_ortho_mo_ints(2,2,3,3)
print*,'Overlap'
do i = 1, mo_num
write(*,'(100(F16.10,X))')overlap_bi_ortho(:,i)
do j = 1,N_det
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
if(dabs(htot).gt.1.d-15)then
i_count += 1.D0
accu += dabs(htot-hnewtot)
if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
print*,j,i,degree
call debug_det(psi_det(1,1,i),N_int)
call debug_det(psi_det(1,1,j),N_int)
print*,htot,hnewtot,dabs(htot-hnewtot)
print*,hthree,hnewthree,dabs(hthree-hnewthree)
stop
endif
endif
enddo
enddo
print*,'accu = ',accu/i_count
end
subroutine routine
subroutine timing_tot
implicit none
double precision :: hmono,htwoe,hthree,htot
integer(bit_kind), allocatable :: key1(:,:)
integer(bit_kind), allocatable :: key2(:,:)
allocate(key1(N_int,2),key2(N_int,2))
use bitmasks
key1 = ref_bitmask
call htilde_mu_mat_bi_ortho(key1,key1, N_int, hmono,htwoe,hthree,htot)
key2 = key1
integer :: h,p,i_ok
h = 1
p = 8
call do_single_excitation(key2,h,p,1,i_ok)
call debug_det(key2,N_int)
call htilde_mu_mat_bi_ortho(key2,key1, N_int, hmono,htwoe,hthree,htot)
! print*,'fock_matrix_tc_mo_alpha(p,h) = ',fock_matrix_tc_mo_alpha(p,h)
print*,'htot = ',htot
print*,'hmono = ',hmono
print*,'htwoe = ',htwoe
double precision :: bi_ortho_mo_ints
print*,'bi_ortho_mo_ints(1,p,1,h)',bi_ortho_mo_ints(1,p,1,h)
integer :: i,j
double precision :: wall0, wall1
double precision, allocatable :: mat_old(:,:),mat_new(:,:)
double precision :: hmono, htwoe, hthree, htot, i_count
integer :: degree
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = 1, N_det
! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
i_count += 1.d0
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for old hij for total = ',wall1 - wall0
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = 1, N_det
! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
i_count += 1.d0
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for new hij for total = ',wall1 - wall0
call i_H_j(psi_det(1,1,1), psi_det(1,1,2),N_int,htot)
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = 1, N_det
call i_H_j(psi_det(1,1,j), psi_det(1,1,i),N_int,htot)
i_count += 1.d0
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for new hij STANDARD = ',wall1 - wall0
end
subroutine timing_diag
implicit none
integer :: i,j
double precision :: wall0, wall1
double precision, allocatable :: mat_old(:,:),mat_new(:,:)
double precision :: hmono, htwoe, hthree, htot, i_count
integer :: degree
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = i,i
i_count += 1.d0
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for old hij for diagonal= ',wall1 - wall0
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = i,i
i_count += 1.d0
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for new hij for diagonal= ',wall1 - wall0
end
subroutine timing_single
implicit none
integer :: i,j
double precision :: wall0, wall1,accu
double precision, allocatable :: mat_old(:,:),mat_new(:,:)
double precision :: hmono, htwoe, hthree, htot, i_count
integer :: degree
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
i_count = 0.d0
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree.ne.1)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
enddo
print*,'i_count = ',i_count
print*,'time for old hij for singles = ',accu
i_count = 0.d0
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree.ne.1)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
enddo
print*,'i_count = ',i_count
print*,'time for new hij for singles = ',accu
end
subroutine timing_double
implicit none
integer :: i,j
double precision :: wall0, wall1,accu
double precision, allocatable :: mat_old(:,:),mat_new(:,:)
double precision :: hmono, htwoe, hthree, htot, i_count
integer :: degree
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
i_count = 0.d0
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree.ne.2)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
enddo
print*,'i_count = ',i_count
print*,'time for old hij for doubles = ',accu
i_count = 0.d0
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree.ne.2)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for new hij for doubles = ',accu
end

84
src/tc_bi_ortho/test_tc_fock.irp.f
View File

@ -15,7 +15,8 @@ program test_tc_fock
!call routine_2
! call routine_3()
call test_3e
! call test_3e
call routine_tot
end
! ---
@ -32,7 +33,7 @@ subroutine test_3e
print*,'htot = ',htot
print*,''
print*,''
print*,'TC_one= ',TC_HF_one_electron_energy
print*,'TC_one= ',tc_hf_one_e_energy
print*,'TC_two= ',TC_HF_two_e_energy
print*,'TC_3e = ',diag_three_elem_hf
print*,'TC_tot= ',TC_HF_energy
@ -84,8 +85,8 @@ subroutine routine_3()
print*, i, a
stop
endif
!print*, ' excited det'
!call debug_det(det_i, N_int)
print*, ' excited det'
call debug_det(det_i, N_int)
call htilde_mu_mat_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
if(dabs(hthree).lt.1.d-10)cycle
@ -116,3 +117,78 @@ subroutine routine_3()
end subroutine routine_3
! ---
subroutine routine_tot()
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: i, a, i_ok, s1,other_spin(2)
double precision :: hmono, htwoe, hthree, htilde_ij
double precision :: err_ai, err_tot, ref, new
integer(bit_kind), allocatable :: det_i(:,:)
allocate(det_i(N_int,2))
other_spin(1) = 2
other_spin(2) = 1
err_tot = 0.d0
! do s1 = 1, 2
s1 = 2
det_i = ref_bitmask
call debug_det(det_i, N_int)
print*, ' HF det'
call debug_det(det_i, N_int)
! do i = 1, elec_num_tab(s1)
! do a = elec_num_tab(s1)+1, mo_num ! virtual
do i = 1, elec_beta_num
do a = elec_beta_num+1, elec_alpha_num! virtual
! do i = elec_beta_num+1, elec_alpha_num
! do a = elec_alpha_num+1, mo_num! virtual
print*,i,a
det_i = ref_bitmask
call do_single_excitation(det_i, i, a, s1, i_ok)
if(i_ok == -1) then
print*, 'PB !!'
print*, i, a
stop
endif
call htilde_mu_mat_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
print*,htilde_ij
if(dabs(htilde_ij).lt.1.d-10)cycle
print*, ' excited det'
call debug_det(det_i, N_int)
if(s1 == 1)then
new = Fock_matrix_tc_mo_alpha(a,i)
else
new = Fock_matrix_tc_mo_beta(a,i)
endif
ref = htilde_ij
! if(s1 == 1)then
! new = fock_a_tot_3e_bi_orth(a,i)
! else if(s1 == 2)then
! new = fock_b_tot_3e_bi_orth(a,i)
! endif
err_ai = dabs(dabs(ref) - dabs(new))
if(err_ai .gt. 1d-7) then
print*,'s1 = ',s1
print*, ' warning on', i, a
print*, ref,new,err_ai
endif
print*, ref,new,err_ai
err_tot += err_ai
write(22, *) htilde_ij
enddo
enddo
! enddo
print *, ' err_tot = ', err_tot
deallocate(det_i)
end subroutine routine_3

52
src/tc_keywords/EZFIO.cfg
View File

@ -86,7 +86,7 @@ default: False
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-10
default: 1.e-12
[n_it_tcscf_max]
type: Strictly_positive_int
@ -134,5 +134,53 @@ default: False
type: integer
doc: nb of Gaussians used to fit Jastrow fcts
interface: ezfio,provider,ocaml
default: 6
default: 20
[tcscf_algorithm]
type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml
default: Simple
[test_cycle_tc]
type: logical
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
interface: ezfio,provider,ocaml
default: False
[thresh_biorthog_diag]
type: Threshold
doc: Threshold to determine if diagonal elements of the bi-orthogonal condition L.T x R are close enouph to 1
interface: ezfio,provider,ocaml
default: 1.e-6
[thresh_biorthog_nondiag]
type: Threshold
doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph to 0
interface: ezfio,provider,ocaml
default: 1.e-6
[max_dim_diis_tcscf]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[threshold_diis_tcscf]
type: Threshold
doc: Threshold on the convergence of the DIIS error vector during a TCSCF calculation. If 0. is chosen, the square root of thresh_tcscf will be used.
interface: ezfio,provider,ocaml
default: 0.
[level_shift_tcscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve TCSCF convergence
interface: ezfio,provider,ocaml
default: 0.
[im_thresh_tcscf]
type: Threshold
doc: Thresholds on the Imag part of energy
interface: ezfio,provider,ocaml
default: 1.e-7

105
src/tc_scf/diago_bi_ort_tcfock.irp.f
View File

@ -1,3 +1,5 @@
! ---
BEGIN_PROVIDER [ double precision, fock_tc_reigvec_mo, (mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, fock_tc_leigvec_mo, (mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, eigval_fock_tc_mo, (mo_num)]
@ -9,32 +11,46 @@
implicit none
integer :: n_real_tc
integer :: i, k, l
integer :: i, j, k, l
double precision :: accu_d, accu_nd, accu_tmp
double precision :: thr_d, thr_nd
double precision :: norm
double precision, allocatable :: eigval_right_tmp(:)
double precision, allocatable :: F_tmp(:,:)
thr_d = 1d-6
thr_nd = 1d-6
allocate( eigval_right_tmp(mo_num) )
allocate( eigval_right_tmp(mo_num), F_tmp(mo_num,mo_num) )
PROVIDE Fock_matrix_tc_mo_tot
call non_hrmt_bieig( mo_num, Fock_matrix_tc_mo_tot, thr_d, thr_nd &
, fock_tc_leigvec_mo, fock_tc_reigvec_mo &
do i = 1, mo_num
do j = 1, mo_num
F_tmp(j,i) = Fock_matrix_tc_mo_tot(j,i)
enddo
enddo
! insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F_tmp(i,i) += 0.5d0 * level_shift_tcscf
enddo
do i = elec_alpha_num+1, mo_num
F_tmp(i,i) += level_shift_tcscf
enddo
call non_hrmt_bieig( mo_num, F_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
, fock_tc_leigvec_mo, fock_tc_reigvec_mo &
, n_real_tc, eigval_right_tmp )
!if(max_ov_tc_scf)then
! call non_hrmt_fock_mat( mo_num, Fock_matrix_tc_mo_tot, thr_d, thr_nd &
! , fock_tc_leigvec_mo, fock_tc_reigvec_mo &
! call non_hrmt_fock_mat( mo_num, F_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
! , fock_tc_leigvec_mo, fock_tc_reigvec_mo &
! , n_real_tc, eigval_right_tmp )
!else
! call non_hrmt_diag_split_degen_bi_orthog( mo_num, Fock_matrix_tc_mo_tot &
! call non_hrmt_diag_split_degen_bi_orthog( mo_num, F_tmp &
! , fock_tc_leigvec_mo, fock_tc_reigvec_mo &
! , n_real_tc, eigval_right_tmp )
!endif
deallocate(F_tmp)
! if(n_real_tc .ne. mo_num)then
! print*,'n_real_tc ne mo_num ! ',n_real_tc
! stop
@ -42,9 +58,12 @@
eigval_fock_tc_mo = eigval_right_tmp
! print*,'Eigenvalues of Fock_matrix_tc_mo_tot'
! do i = 1, mo_num
! do i = 1, elec_alpha_num
! print*, i, eigval_fock_tc_mo(i)
! enddo
! do i = elec_alpha_num+1, mo_num
! print*, i, eigval_fock_tc_mo(i) - level_shift_tcscf
! enddo
! deallocate( eigval_right_tmp )
! L.T x R
@ -53,6 +72,8 @@
, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
, 0.d0, overlap_fock_tc_eigvec_mo, size(overlap_fock_tc_eigvec_mo, 1) )
! ---
accu_d = 0.d0
accu_nd = 0.d0
do i = 1, mo_num
@ -63,45 +84,80 @@
else
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
accu_nd += accu_tmp * accu_tmp
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thr_nd)then
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
endif
endif
enddo
enddo
accu_nd = dsqrt(accu_nd)/accu_d
if(accu_nd .gt. thr_nd) then
accu_nd = dsqrt(accu_nd) / accu_d
if(accu_nd .gt. thresh_biorthog_nondiag) then
print *, ' bi-orthog failed'
print*,'accu_nd MO = ', accu_nd, thr_nd
print*,'overlap_fock_tc_eigvec_mo = '
print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
print *, ' overlap_fock_tc_eigvec_mo = '
do i = 1, mo_num
write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
enddo
stop
stop
endif
if( dabs(accu_d - dble(mo_num))/dble(mo_num) .gt. thr_d ) then
print *, 'mo_num = ', mo_num
print *, 'accu_d MO = ', accu_d, thr_d
print *, 'normalizing vectors ...'
! ---
if(dabs(accu_d - dble(mo_num))/dble(mo_num) .gt. thresh_biorthog_diag) then
print *, ' mo_num = ', mo_num
print *, ' accu_d MO = ', accu_d, thresh_biorthog_diag
print *, ' normalizing vectors ...'
do i = 1, mo_num
norm = dsqrt(dabs(overlap_fock_tc_eigvec_mo(i,i)))
if(norm .gt. thr_d) then
if(norm .gt. thresh_biorthog_diag) then
do k = 1, mo_num
fock_tc_reigvec_mo(k,i) *= 1.d0/norm
fock_tc_leigvec_mo(k,i) *= 1.d0/norm
enddo
endif
enddo
call dgemm( "T", "N", mo_num, mo_num, mo_num, 1.d0 &
, fock_tc_leigvec_mo, size(fock_tc_leigvec_mo, 1) &
, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
, 0.d0, overlap_fock_tc_eigvec_mo, size(overlap_fock_tc_eigvec_mo, 1) )
accu_d = 0.d0
accu_nd = 0.d0
do i = 1, mo_num
do k = 1, mo_num
if(i==k) then
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
accu_d += dabs(accu_tmp)
else
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
accu_nd += accu_tmp * accu_tmp
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
endif
endif
enddo
enddo
accu_nd = dsqrt(accu_nd) / accu_d
if(accu_nd .gt. thresh_biorthog_diag) then
print *, ' bi-orthog failed'
print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
print *, ' overlap_fock_tc_eigvec_mo = '
do i = 1, mo_num
write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
enddo
stop
endif
endif
! ---
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, fock_tc_reigvec_ao, (ao_num, mo_num)]
&BEGIN_PROVIDER [ double precision, fock_tc_leigvec_ao, (ao_num, mo_num)]
&BEGIN_PROVIDER [ double precision, overlap_fock_tc_eigvec_ao, (mo_num, mo_num) ]
@ -117,6 +173,7 @@ END_PROVIDER
double precision :: accu, accu_d
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
! ! MO_R x R
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &

186
src/tc_scf/diis_tcscf.irp.f Normal file
View File

@ -0,0 +1,186 @@
! ---
BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero_TCSCF ]
implicit none
if(threshold_DIIS_TCSCF == 0.d0) then
threshold_DIIS_nonzero_TCSCF = dsqrt(thresh_tcscf)
else
threshold_DIIS_nonzero_TCSCF = threshold_DIIS_TCSCF
endif
ASSERT(threshold_DIIS_nonzero_TCSCF >= 0.d0)
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, Q_alpha, (ao_num, ao_num) ]
BEGIN_DOC
!
! Q_alpha = mo_r_coef x eta_occ_alpha x mo_l_coef.T
!
! [Q_alpha]_ij = \sum_{k=1}^{elec_alpha_num} [mo_r_coef]_ik [mo_l_coef]_jk
!
END_DOC
implicit none
Q_alpha = 0.d0
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, Q_alpha, size(Q_alpha, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Q_beta, (ao_num, ao_num) ]
BEGIN_DOC
!
! Q_beta = mo_r_coef x eta_occ_beta x mo_l_coef.T
!
! [Q_beta]_ij = \sum_{k=1}^{elec_beta_num} [mo_r_coef]_ik [mo_l_coef]_jk
!
END_DOC
implicit none
Q_beta = 0.d0
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, Q_beta, size(Q_beta, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Q_matrix, (ao_num, ao_num) ]
BEGIN_DOC
!
! Q_matrix = 2 mo_r_coef x eta_occ x mo_l_coef.T
!
! with:
! | 1 if i = j = 1, ..., nb of occ orbitals
! [eta_occ]_ij = |
! | 0 otherwise
!
! the diis error is defines as:
! e = F_ao x Q x ao_overlap - ao_overlap x Q x F_ao
! with:
! mo_l_coef.T x ao_overlap x mo_r_coef = I
! F_mo = mo_l_coef.T x F_ao x mo_r_coef
! F_ao = (ao_overlap x mo_r_coef) x F_mo x (ao_overlap x mo_l_coef).T
!
! ==> e = 2 ao_overlap x mo_r_coef x [ F_mo x eta_occ - eta_occ x F_mo ] x (ao_overlap x mo_l_coef).T
!
! at convergence:
! F_mo x eta_occ - eta_occ x F_mo = 0
! ==> [F_mo]_ij ([eta_occ]_ii - [eta_occ]_jj) = 0
! ==> [F_mo]_ia = [F_mo]_ai = 0 where: i = occ and a = vir
! ==> Brillouin conditions
!
END_DOC
implicit none
if(elec_alpha_num == elec_beta_num) then
Q_matrix = Q_alpha + Q_alpha
else
Q_matrix = Q_alpha + Q_beta
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
implicit none
double precision, allocatable :: tmp(:,:)
allocate(tmp(ao_num,ao_num))
! F x Q
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), Q_matrix, size(Q_matrix, 1) &
, 0.d0, tmp, size(tmp, 1) )
! F x Q x S
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, tmp, size(tmp, 1), ao_overlap, size(ao_overlap, 1) &
, 0.d0, FQS_SQF_ao, size(FQS_SQF_ao, 1) )
! S x Q
tmp = 0.d0
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, ao_overlap, size(ao_overlap, 1), Q_matrix, size(Q_matrix, 1) &
, 0.d0, tmp, size(tmp, 1) )
! F x Q x S - S x Q x F
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, -1.d0 &
, tmp, size(tmp, 1), Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
, 1.d0, FQS_SQF_ao, size(FQS_SQF_ao, 1) )
deallocate(tmp)
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FQS_SQF_mo, (mo_num, mo_num)]
implicit none
call ao_to_mo_bi_ortho( FQS_SQF_ao, size(FQS_SQF_ao, 1) &
, FQS_SQF_mo, size(FQS_SQF_mo, 1) )
END_PROVIDER
! ---
! BEGIN_PROVIDER [ double precision, eigenval_Fock_tc_ao, (ao_num) ]
!&BEGIN_PROVIDER [ double precision, eigenvec_Fock_tc_ao, (ao_num,ao_num) ]
!
! BEGIN_DOC
! !
! ! Eigenvalues and eigenvectors of the Fock matrix over the ao basis
! !
! ! F' = X.T x F x X where X = ao_overlap^(-1/2)
! !
! ! F' x Cr' = Cr' x E ==> F Cr = Cr x E with Cr = X x Cr'
! ! F'.T x Cl' = Cl' x E ==> F.T Cl = Cl x E with Cl = X x Cl'
! !
! END_DOC
!
! implicit none
! double precision, allocatable :: tmp1(:,:), tmp2(:,:)
!
! ! ---
! ! Fock matrix in orthogonal basis: F' = X.T x F x X
!
! allocate(tmp1(ao_num,ao_num))
! call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
! , Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), S_half_inv, size(S_half_inv, 1) &
! , 0.d0, tmp1, size(tmp1, 1) )
!
! allocate(tmp2(ao_num,ao_num))
! call dgemm( 'T', 'N', ao_num, ao_num, ao_num, 1.d0 &
! , S_half_inv, size(S_half_inv, 1), tmp1, size(tmp1, 1) &
! , 0.d0, tmp2, size(tmp2, 1) )
!
! ! ---
!
! ! Diagonalize F' to obtain eigenvectors in orthogonal basis C' and eigenvalues
! ! TODO
!
! ! Back-transform eigenvectors: C =X.C'
!
!END_PROVIDER
! ---
~

405
src/tc_scf/fock_3e_bi_ortho_uhf.irp.f Normal file
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@ -0,0 +1,405 @@
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
call wall_time(ti)
fock_3e_uhf_mo_cs = 0.d0
do a = 1, mo_num
do b = 1, mo_num
do j = 1, elec_beta_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_cs(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- 2.d0 * I_bij_aji &
- 2.d0 * I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
enddo
enddo
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_a ...'
call wall_time(ti)
o = elec_beta_num + 1
fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
do a = 1, mo_num
do b = 1, mo_num
! ---
do j = o, elec_alpha_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
! ---
do j = 1, elec_beta_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- 2.d0 * I_bij_iaj &
- I_bij_jia )
enddo
enddo
! ---
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- I_bij_jia )
enddo
enddo
! ---
enddo
enddo
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_a =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_b ...'
call wall_time(ti)
o = elec_beta_num + 1
fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
do a = 1, mo_num
do b = 1, mo_num
! ---
do j = o, elec_alpha_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_iaj )
enddo
enddo
! ---
do j = 1, elec_beta_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_jia )
enddo
enddo
! ---
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( I_bij_aij &
- I_bij_aji )
enddo
enddo
! ---
enddo
enddo
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_b =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
BEGIN_DOC
!
! Equations (B6) and (B7)
!
! g <--> gamma
! d <--> delta
! e <--> eta
! k <--> kappa
!
END_DOC
implicit none
integer :: g, d, e, k, mu, nu
double precision :: dm_ge_a, dm_ge_b, dm_ge
double precision :: dm_dk_a, dm_dk_b, dm_dk
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
double precision :: ti, tf
double precision, allocatable :: f_tmp(:,:)
print *, ' PROVIDING fock_3e_uhf_ao_a ...'
call wall_time(ti)
fock_3e_uhf_ao_a = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
dm_ge = dm_ge_a + dm_ge_b
do d = 1, ao_num
do k = 1, ao_num
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
dm_dk = dm_dk_a + dm_dk_b
do mu = 1, ao_num
do nu = 1, ao_num
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
+ dm_ge_a * dm_dk_a * i_mugd_eknu &
+ dm_ge_a * dm_dk_a * i_mugd_knue &
- dm_ge_a * dm_dk * i_mugd_enuk &
- dm_ge * dm_dk_a * i_mugd_kenu &
- dm_ge_a * dm_dk_a * i_mugd_nuke &
- dm_ge_b * dm_dk_b * i_mugd_nuke )
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
deallocate(f_tmp)
!$OMP END PARALLEL
call wall_time(tf)
print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
BEGIN_DOC
!
! Equations (B6) and (B7)
!
! g <--> gamma
! d <--> delta
! e <--> eta
! k <--> kappa
!
END_DOC
implicit none
integer :: g, d, e, k, mu, nu
double precision :: dm_ge_a, dm_ge_b, dm_ge
double precision :: dm_dk_a, dm_dk_b, dm_dk
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
double precision :: ti, tf
double precision, allocatable :: f_tmp(:,:)
print *, ' PROVIDING fock_3e_uhf_ao_b ...'
call wall_time(ti)
fock_3e_uhf_ao_b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
dm_ge = dm_ge_a + dm_ge_b
do d = 1, ao_num
do k = 1, ao_num
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
dm_dk = dm_dk_a + dm_dk_b
do mu = 1, ao_num
do nu = 1, ao_num
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
+ dm_ge_b * dm_dk_b * i_mugd_eknu &
+ dm_ge_b * dm_dk_b * i_mugd_knue &
- dm_ge_b * dm_dk * i_mugd_enuk &
- dm_ge * dm_dk_b * i_mugd_kenu &
- dm_ge_b * dm_dk_b * i_mugd_nuke &
- dm_ge_a * dm_dk_a * i_mugd_nuke )
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
deallocate(f_tmp)
!$OMP END PARALLEL
call wall_time(tf)
print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti
END_PROVIDER
! ---

304
src/tc_scf/fock_tc.irp.f
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@ -1,63 +1,156 @@
! ---
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_beta , (ao_num, ao_num)]
BEGIN_DOC
! two_e_tc_non_hermit_integral_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
END_DOC
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_seq_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_seq_beta , (ao_num, ao_num)]
BEGIN_DOC
!
! two_e_tc_non_hermit_integral_seq_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
!
END_DOC
implicit none
integer :: i, j, k, l
double precision :: density, density_a, density_b
double precision :: t0, t1
two_e_tc_non_hermit_integral_alpha = 0.d0
two_e_tc_non_hermit_integral_beta = 0.d0
!print*, ' providing two_e_tc_non_hermit_integral_seq ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_seq_alpha = 0.d0
two_e_tc_non_hermit_integral_seq_beta = 0.d0
!! TODO :: parallelization properly done
do i = 1, ao_num
do k = 1, ao_num
!!$OMP PARALLEL &
!!$OMP DEFAULT (NONE) &
!!$OMP PRIVATE (j,l,density_a,density_b,density) &
!!$OMP SHARED (i,k,ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,ao_non_hermit_term_chemist) &
!!$OMP SHARED (two_e_tc_non_hermit_integral_alpha,two_e_tc_non_hermit_integral_beta)
!!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
do l = 1, ao_num
density_a = TCSCF_density_matrix_ao_alpha(l,j)
density_b = TCSCF_density_matrix_ao_beta (l,j)
density = density_a + density_b
density = density_a + density_b
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_seq_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_seq_beta (k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho_a(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_seq_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
!! rho_b(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_seq_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_beta (k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho_a(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
!! rho_b(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
! rho(l,j) * < k l| T | i j>
two_e_tc_non_hermit_integral_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
two_e_tc_non_hermit_integral_seq_alpha(k,i) += density * ao_two_e_tc_tot(k,i,l,j)
! rho(l,j) * < k l| T | i j>
two_e_tc_non_hermit_integral_beta (k,i) += density * ao_two_e_tc_tot(l,j,k,i)
! rho_a(l,j) * < l k| T | i j>
two_e_tc_non_hermit_integral_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
! rho_b(l,j) * < l k| T | i j>
two_e_tc_non_hermit_integral_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
two_e_tc_non_hermit_integral_seq_beta (k,i) += density * ao_two_e_tc_tot(k,i,l,j)
! rho_a(l,j) * < k l| T | j i>
two_e_tc_non_hermit_integral_seq_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
! rho_b(l,j) * < k l| T | j i>
two_e_tc_non_hermit_integral_seq_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
enddo
enddo
!!$OMP END DO
!!$OMP END PARALLEL
enddo
enddo
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral_seq after = ', t1 - t0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_beta , (ao_num, ao_num)]
BEGIN_DOC
!
! two_e_tc_non_hermit_integral_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
!
END_DOC
implicit none
integer :: i, j, k, l
double precision :: density, density_a, density_b, I_coul, I_kjli
double precision :: t0, t1
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
!print*, ' providing two_e_tc_non_hermit_integral ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_alpha = 0.d0
two_e_tc_non_hermit_integral_beta = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_tc_tot, &
!$OMP two_e_tc_non_hermit_integral_alpha, two_e_tc_non_hermit_integral_beta)
allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
tmp_a = 0.d0
tmp_b = 0.d0
!$OMP DO
do j = 1, ao_num
do l = 1, ao_num
density_a = TCSCF_density_matrix_ao_alpha(l,j)
density_b = TCSCF_density_matrix_ao_beta (l,j)
density = density_a + density_b
do i = 1, ao_num
do k = 1, ao_num
I_coul = density * ao_two_e_tc_tot(k,i,l,j)
I_kjli = ao_two_e_tc_tot(k,j,l,i)
tmp_a(k,i) += I_coul - density_a * I_kjli
tmp_b(k,i) += I_coul - density_b * I_kjli
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, ao_num
do j = 1, ao_num
two_e_tc_non_hermit_integral_alpha(j,i) += tmp_a(j,i)
two_e_tc_non_hermit_integral_beta (j,i) += tmp_b(j,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp_a, tmp_b)
!$OMP END PARALLEL
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral after = ', t1 - t0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_alpha, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the AO basis
END_DOC
Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot &
+ two_e_tc_non_hermit_integral_alpha
implicit none
Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_tc_non_hermit_integral_alpha
END_PROVIDER
@ -66,102 +159,149 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_beta, (ao_num, ao_num)]
BEGIN_DOC
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
END_DOC
implicit none
Fock_matrix_tc_ao_beta = ao_one_e_integrals_tc_tot &
+ two_e_tc_non_hermit_integral_beta
Fock_matrix_tc_ao_beta = ao_one_e_integrals_tc_tot + two_e_tc_non_hermit_integral_beta
END_PROVIDER
! ---
!BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
! implicit none
! BEGIN_DOC
! ! Total alpha+beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! END_DOC
! Fock_matrix_tc_ao_tot = 0.5d0 * (Fock_matrix_tc_ao_alpha + Fock_matrix_tc_ao_beta)
!END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the MO basis
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the MO basis
END_DOC
if(bi_ortho)then
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
if(three_body_h_tc)then
Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
endif
implicit none
double precision, allocatable :: tmp(:,:)
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_alpha
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_a
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1))
!deallocate(tmp)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
if(three_body_h_tc) then
!Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
Fock_matrix_tc_mo_alpha += fock_3e_uhf_mo_a
endif
else
call ao_to_mo( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
call ao_to_mo( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the MO basis
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the MO basis
END_DOC
if(bi_ortho)then
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc)then
Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
endif
implicit none
double precision, allocatable :: tmp(:,:)
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_beta
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_b
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1))
!deallocate(tmp)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc) then
!Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b
endif
else
call ao_to_mo( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
call ao_to_mo( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
endif
END_PROVIDER
! ---
!BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_tot, (mo_num, mo_num)]
! implicit none
! BEGIN_DOC
! ! Total alpha+beta TC Fock matrix : h_c + Two-e^TC terms on the MO basis
! END_DOC
! Fock_matrix_tc_mo_tot = 0.5d0 * (Fock_matrix_tc_mo_alpha + Fock_matrix_tc_mo_beta)
! if(three_body_h_tc) then
! Fock_matrix_tc_mo_tot += fock_3_mat
! endif
! !call restore_symmetry(mo_num, mo_num, Fock_matrix_tc_mo_tot, mo_num, 1.d-10)
!END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad_non_hermit_left]
&BEGIN_PROVIDER [ double precision, grad_non_hermit_right]
&BEGIN_PROVIDER [ double precision, grad_non_hermit]
implicit none
implicit none
integer :: i, k
grad_non_hermit_left = 0.d0
grad_non_hermit_left = 0.d0
grad_non_hermit_right = 0.d0
do i = 1, elec_beta_num ! doc --> SOMO
do k = elec_beta_num+1, elec_alpha_num
grad_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
!grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
!grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
do i = 1, elec_beta_num ! doc --> virt
do k = elec_alpha_num+1, mo_num
grad_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
do k = elec_alpha_num+1, mo_num
grad_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
grad_non_hermit = grad_non_hermit_left + grad_non_hermit_right
!grad_non_hermit = dsqrt(grad_non_hermit_left) + dsqrt(grad_non_hermit_right)
grad_non_hermit = grad_non_hermit_left + grad_non_hermit_right
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
implicit none
call mo_to_ao_bi_ortho( Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) &
, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) )
END_PROVIDER
! ---

23
src/tc_scf/fock_tc_mo_tot.irp.f
View File

@ -73,6 +73,29 @@
+ (Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
enddo
enddo
if(three_body_h_tc)then
! C-O
do j = 1, elec_beta_num
do i = elec_beta_num+1, elec_alpha_num
Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
! C-V
do j = 1, elec_beta_num
do i = elec_alpha_num+1, mo_num
Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
! O-V
do j = elec_beta_num+1, elec_alpha_num
do i = elec_alpha_num+1, mo_num
Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
endif
endif

106
src/tc_scf/fock_three.irp.f
View File

@ -70,52 +70,76 @@ subroutine give_fock_ia_three_e_total(i,a,contrib)
end
! ---
BEGIN_PROVIDER [double precision, diag_three_elem_hf]
implicit none
integer :: i,j,k,ipoint,mm
double precision :: contrib,weight,four_third,one_third,two_third,exchange_int_231
print*,'providing diag_three_elem_hf'
if(.not.three_body_h_tc)then
diag_three_elem_hf = 0.d0
else
if(.not.bi_ortho)then
one_third = 1.d0/3.d0
two_third = 2.d0/3.d0
four_third = 4.d0/3.d0
diag_three_elem_hf = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body(k,j,i,j,i,k,exchange_int_231)
diag_three_elem_hf += two_third * exchange_int_231
enddo
enddo
enddo
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
-2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
-1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
contrib *= four_third
contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
- four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
diag_three_elem_hf += weight * contrib
enddo
enddo
diag_three_elem_hf = - diag_three_elem_hf
implicit none
integer :: i, j, k, ipoint, mm
double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
PROVIDE mo_l_coef mo_r_coef
!print *, ' providing diag_three_elem_hf'
if(.not. three_body_h_tc) then
diag_three_elem_hf = 0.d0
else
double precision :: integral_aaa,hthree, integral_aab,integral_abb,integral_bbb
provide mo_l_coef mo_r_coef
call give_aaa_contrib(integral_aaa)
call give_aab_contrib(integral_aab)
call give_abb_contrib(integral_abb)
call give_bbb_contrib(integral_bbb)
diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
if(.not. bi_ortho) then
! ---
one_third = 1.d0/3.d0
two_third = 2.d0/3.d0
four_third = 4.d0/3.d0
diag_three_elem_hf = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body(k, j, i, j, i, k,exchange_int_231)
diag_three_elem_hf += two_third * exchange_int_231
enddo
enddo
enddo
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
- 2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
- 1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
contrib *= four_third
contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
-four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
diag_three_elem_hf += weight * contrib
enddo
enddo
diag_three_elem_hf = - diag_three_elem_hf
! ---
else
provide mo_l_coef mo_r_coef
call give_aaa_contrib(integral_aaa)
call give_aab_contrib(integral_aab)
call give_abb_contrib(integral_abb)
call give_bbb_contrib(integral_bbb)
diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
! print*,'integral_aaa + integral_aab + integral_abb + integral_bbb'
! print*,integral_aaa , integral_aab , integral_abb , integral_bbb
endif
endif
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh, (mo_num, mo_num)]
implicit none

400
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
View File

@ -1,202 +1,286 @@
! ---
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
fock_a_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
implicit none
integer :: i, a
PROVIDE mo_l_coef mo_r_coef
fock_a_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth (a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
fock_b_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
implicit none
integer :: i, a
PROVIDE mo_l_coef mo_r_coef
fock_b_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth (a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
fock_cs_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
! call contrib_3e_sss(a,i,j,k,contrib_sss)
! call contrib_3e_soo(a,i,j,k,contrib_soo)
! call contrib_3e_sos(a,i,j,k,contrib_sos)
! contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) &
-1.5d0 * exch_13_int - exch_23_int
fock_cs_3e_bi_orth(a,i) += new
implicit none
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_cs_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
!!call contrib_3e_sss(a,i,j,k,contrib_sss)
!!call contrib_3e_soo(a,i,j,k,contrib_soo)
!!call contrib_3e_sos(a,i,j,k,contrib_sos)
!!contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) -1.5d0 * exch_13_int - exch_23_int
fock_cs_3e_bi_orth(a,i) += new
enddo
enddo
enddo
enddo
enddo
enddo
fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
fock_a_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) &
+ 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
enddo
enddo
implicit none
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_a_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
enddo
enddo
enddo
enddo
enddo
fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss
fock_a_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a,i,j,k,contrib_sss)
fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
implicit none
integer :: i, a, j, k
double precision :: contrib_sss
PROVIDE mo_l_coef mo_r_coef
fock_a_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a, i, j, k, contrib_sss)
fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
double precision :: new
fock_b_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
enddo
enddo
implicit none
integer :: i, a, j, k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_b_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
enddo
enddo
enddo
enddo
enddo
fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_soo
fock_b_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_soo(a,i,j,k,contrib_soo)
fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
implicit none
integer :: i, a, j, k
double precision :: contrib_soo
PROVIDE mo_l_coef mo_r_coef
fock_b_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_soo(a, i, j, k, contrib_soo)
fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
subroutine contrib_3e_sss(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the pure same spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
! ---
subroutine contrib_3e_sss(a, i, j, k, integral)
BEGIN_DOC
! returns the pure same spin contribution to F(a,i) from two orbitals j,k
END_DOC
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
end
! ---
subroutine contrib_3e_soo(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_23_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
integral = direct_int - exch_23_int
integral = -integral
BEGIN_DOC
! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
END_DOC
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_23_int
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
integral = direct_int - exch_23_int
integral = -integral
end
subroutine contrib_3e_sos(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
integral = direct_int - exch_13_int
integral = -integral
! ---
subroutine contrib_3e_sos(a, i, j, k, integral)
BEGIN_DOC
! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
END_DOC
PROVIDE mo_l_coef mo_r_coef
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
integral = direct_int - exch_13_int
integral = -integral
end
! ---

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! ---
subroutine rh_tcscf()
BEGIN_DOC
!
! Roothaan-Hall algorithm for TC-SCF calculation
!
END_DOC
implicit none
integer :: i, j
integer :: iteration_TCSCF, dim_DIIS, index_dim_DIIS
double precision :: energy_TCSCF, energy_TCSCF_1e, energy_TCSCF_2e, energy_TCSCF_3e, gradie_TCSCF
double precision :: energy_TCSCF_previous, delta_energy_TCSCF
double precision :: gradie_TCSCF_previous, delta_gradie_TCSCF
double precision :: max_error_DIIS_TCSCF
double precision :: level_shift_save
double precision :: delta_energy_tmp, delta_gradie_tmp
double precision, allocatable :: F_DIIS(:,:,:), e_DIIS(:,:,:)
double precision, allocatable :: mo_r_coef_save(:,:), mo_l_coef_save(:,:)
logical, external :: qp_stop
!PROVIDE ao_md5 mo_occ
PROVIDE level_shift_TCSCF
allocate( mo_r_coef_save(ao_num,mo_num), mo_l_coef_save(ao_num,mo_num) &
, F_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF), e_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF) )
F_DIIS = 0.d0
e_DIIS = 0.d0
mo_l_coef_save = 0.d0
mo_r_coef_save = 0.d0
call write_time(6)
! ---
! Initialize energies and density matrices
energy_TCSCF_previous = TC_HF_energy
energy_TCSCF_1e = TC_HF_one_e_energy
energy_TCSCF_2e = TC_HF_two_e_energy
energy_TCSCF_3e = 0.d0
if(three_body_h_tc) then
energy_TCSCF_3e = diag_three_elem_hf
endif
gradie_TCSCF_previous = grad_non_hermit
delta_energy_TCSCF = 1.d0
delta_gradie_TCSCF = 1.d0
iteration_TCSCF = 0
dim_DIIS = 0
max_error_DIIS_TCSCF = 1.d0
! ---
! Start of main SCF loop
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
do while( (max_error_DIIS_TCSCF > threshold_DIIS_nonzero_TCSCF) .or. &
!(dabs(delta_energy_TCSCF) > thresh_TCSCF) .or. &
(dabs(gradie_TCSCF_previous) > dsqrt(thresh_TCSCF)) )
iteration_TCSCF += 1
if(iteration_TCSCF > n_it_TCSCF_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
stop
endif
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS_TCSCF)
! ---
if((tcscf_algorithm == 'DIIS') .and. (dabs(delta_energy_TCSCF) > 1.d-6)) then
! store Fock and error matrices at each iteration
index_dim_DIIS = mod(dim_DIIS-1, max_dim_DIIS_TCSCF) + 1
do j = 1, ao_num
do i = 1, ao_num
F_DIIS(i,j,index_dim_DIIS) = Fock_matrix_tc_ao_tot(i,j)
e_DIIS(i,j,index_dim_DIIS) = FQS_SQF_ao(i,j)
enddo
enddo
call extrapolate_TC_Fock_matrix(e_DIIS, F_DIIS, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), iteration_TCSCF, dim_DIIS)
Fock_matrix_tc_ao_alpha = 0.5d0 * Fock_matrix_tc_ao_tot
Fock_matrix_tc_ao_beta = 0.5d0 * Fock_matrix_tc_ao_tot
!TOUCH Fock_matrix_tc_ao_alpha Fock_matrix_tc_ao_beta
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta , size(Fock_matrix_tc_ao_beta , 1) &
, Fock_matrix_tc_mo_beta , size(Fock_matrix_tc_mo_beta , 1) )
TOUCH Fock_matrix_tc_mo_alpha Fock_matrix_tc_mo_beta
endif
! ---
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
TOUCH mo_l_coef mo_r_coef
! ---
! calculate error vectors
max_error_DIIS_TCSCF = maxval(abs(FQS_SQF_mo))
! ---
delta_energy_tmp = TC_HF_energy - energy_TCSCF_previous
delta_gradie_tmp = grad_non_hermit - gradie_TCSCF_previous
! ---
do while((delta_gradie_tmp > 1.d-7) .and. (iteration_TCSCF > 1))
!do while((dabs(delta_energy_tmp) > 0.5d0) .and. (iteration_TCSCF > 1))
print *, ' very big or bad step : ', delta_energy_tmp, delta_gradie_tmp
print *, ' TC level shift = ', level_shift_TCSCF
mo_l_coef(1:ao_num,1:mo_num) = mo_l_coef_save(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = mo_r_coef_save(1:ao_num,1:mo_num)
if(level_shift_TCSCF <= .1d0) then
level_shift_TCSCF = 1.d0
else
level_shift_TCSCF = level_shift_TCSCF * 3.0d0
endif
TOUCH mo_l_coef mo_r_coef level_shift_TCSCF
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
TOUCH mo_l_coef mo_r_coef
delta_energy_tmp = TC_HF_energy - energy_TCSCF_previous
delta_gradie_tmp = grad_non_hermit - gradie_TCSCF_previous
if(level_shift_TCSCF - level_shift_save > 40.d0) then
level_shift_TCSCF = level_shift_save * 4.d0
SOFT_TOUCH level_shift_TCSCF
exit
endif
dim_DIIS = 0
enddo
! print *, ' very big step : ', delta_energy_tmp
! print *, ' TC level shift = ', level_shift_TCSCF
! ---
level_shift_TCSCF = 0.d0
!level_shift_TCSCF = level_shift_TCSCF * 0.5d0
SOFT_TOUCH level_shift_TCSCF
gradie_TCSCF = grad_non_hermit
energy_TCSCF = TC_HF_energy
energy_TCSCF_1e = TC_HF_one_e_energy
energy_TCSCF_2e = TC_HF_two_e_energy
energy_TCSCF_3e = 0.d0
if(three_body_h_tc) then
energy_TCSCF_3e = diag_three_elem_hf
endif
delta_energy_TCSCF = energy_TCSCF - energy_TCSCF_previous
delta_gradie_TCSCF = gradie_TCSCF - gradie_TCSCF_previous
energy_TCSCF_previous = energy_TCSCF
gradie_TCSCF_previous = gradie_TCSCF
level_shift_save = level_shift_TCSCF
mo_l_coef_save(1:ao_num,1:mo_num) = mo_l_coef(1:ao_num,1:mo_num)
mo_r_coef_save(1:ao_num,1:mo_num) = mo_r_coef(1:ao_num,1:mo_num)
print *, ' iteration = ', iteration_TCSCF
print *, ' total TC energy = ', energy_TCSCF
print *, ' 1-e TC energy = ', energy_TCSCF_1e
print *, ' 2-e TC energy = ', energy_TCSCF_2e
print *, ' 3-e TC energy = ', energy_TCSCF_3e
print *, ' |delta TC energy| = ', dabs(delta_energy_TCSCF)
print *, ' TC gradient = ', gradie_TCSCF
print *, ' delta TC gradient = ', delta_gradie_TCSCF
print *, ' max TC DIIS error = ', max_error_DIIS_TCSCF
print *, ' TC DIIS dim = ', dim_DIIS
print *, ' TC level shift = ', level_shift_TCSCF
print *, ' '
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
if(qp_stop()) exit
enddo
! ---
print *, ' TCSCF DIIS converged !'
call print_energy_and_mos()
call write_time(6)
deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, e_DIIS)
end
! ---
subroutine extrapolate_TC_Fock_matrix(e_DIIS, F_DIIS, F_ao, size_F_ao, iteration_TCSCF, dim_DIIS)
BEGIN_DOC
!
! Compute the extrapolated Fock matrix using the DIIS procedure
!
! e = \sum_i c_i e_i and \sum_i c_i = 1
! ==> lagrange multiplier with L = |e|^2 - \lambda (\sum_i c_i = 1)
!
END_DOC
implicit none
integer, intent(in) :: iteration_TCSCF, size_F_ao
integer, intent(inout) :: dim_DIIS
double precision, intent(in) :: F_DIIS(ao_num,ao_num,dim_DIIS)
double precision, intent(in) :: e_DIIS(ao_num,ao_num,dim_DIIS)
double precision, intent(inout) :: F_ao(size_F_ao,ao_num)
double precision, allocatable :: B_matrix_DIIS(:,:), X_vector_DIIS(:), C_vector_DIIS(:)
integer :: i, j, k, l, i_DIIS, j_DIIS
integer :: lwork
double precision :: rcond, ferr, berr
integer, allocatable :: iwork(:)
double precision, allocatable :: scratch(:,:)
if(dim_DIIS < 1) then
return
endif
allocate( B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), X_vector_DIIS(dim_DIIS+1) &
, C_vector_DIIS(dim_DIIS+1), scratch(ao_num,ao_num) )
! Compute the matrices B and X
B_matrix_DIIS(:,:) = 0.d0
do j = 1, dim_DIIS
j_DIIS = min(dim_DIIS, mod(iteration_TCSCF-j, max_dim_DIIS_TCSCF)+1)
do i = 1, dim_DIIS
i_DIIS = min(dim_DIIS, mod(iteration_TCSCF-i, max_dim_DIIS_TCSCF)+1)
! Compute product of two errors vectors
do l = 1, ao_num
do k = 1, ao_num
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + e_DIIS(k,l,i_DIIS) * e_DIIS(k,l,j_DIIS)
enddo
enddo
enddo
enddo
! Pad B matrix and build the X matrix
C_vector_DIIS(:) = 0.d0
do i = 1, dim_DIIS
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
enddo
C_vector_DIIS(dim_DIIS+1) = -1.d0
deallocate(scratch)
! Estimate condition number of B
integer :: info
double precision :: anorm
integer, allocatable :: ipiv(:)
double precision, allocatable :: AF(:,:)
double precision, external :: dlange
lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5)
allocate(AF(dim_DIIS+1,dim_DIIS+1))
allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
allocate(scratch(lwork,1))
scratch(:,1) = 0.d0
anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, size(B_matrix_DIIS, 1), scratch(1,1))
AF(:,:) = B_matrix_DIIS(:,:)
call dgetrf(dim_DIIS+1, dim_DIIS+1, AF, size(AF, 1), ipiv, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
call dgecon('1', dim_DIIS+1, AF, size(AF, 1), anorm, rcond, scratch, iwork, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
if(rcond < 1.d-14) then
dim_DIIS = 0
return
endif
! solve the linear system C = B x X
X_vector_DIIS = C_vector_DIIS
call dgesv(dim_DIIS+1, 1, B_matrix_DIIS, size(B_matrix_DIIS, 1), ipiv , X_vector_DIIS, size(X_vector_DIIS, 1), info)
deallocate(scratch, AF, iwork)
if(info < 0) then
stop ' bug in TC-DIIS'
endif
! Compute extrapolated Fock matrix
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
do j = 1, ao_num
do i = 1, ao_num
F_ao(i,j) = 0.d0
enddo
do k = 1, dim_DIIS
if(dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i = 1,ao_num
! FPE here
F_ao(i,j) = F_ao(i,j) + X_vector_DIIS(k) * F_DIIS(i,j,dim_DIIS-k+1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end
! ---

362
src/tc_scf/rh_tcscf_diis.irp.f Normal file
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@ -0,0 +1,362 @@
! ---
subroutine rh_tcscf_diis()
implicit none
integer :: i, j, it
integer :: dim_DIIS, index_dim_DIIS
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
double precision :: tc_grad, g_save, g_delta, g_delta_th
double precision :: level_shift_save, rate_th
double precision :: t0, t1
double precision :: er_DIIS, er_delta, er_save, er_delta_th
double precision, allocatable :: F_DIIS(:,:,:), E_DIIS(:,:,:)
double precision, allocatable :: mo_r_coef_save(:,:), mo_l_coef_save(:,:)
logical, external :: qp_stop
it = 0
e_save = 0.d0
dim_DIIS = 0
g_delta_th = 1d0
er_delta_th = 1d0
rate_th = 100.d0 !0.01d0 !0.2d0
allocate(mo_r_coef_save(ao_num,mo_num), mo_l_coef_save(ao_num,mo_num))
mo_l_coef_save = 0.d0
mo_r_coef_save = 0.d0
allocate(F_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF), E_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF))
F_DIIS = 0.d0
E_DIIS = 0.d0
call write_time(6)
! ---
PROVIDE level_shift_TCSCF
PROVIDE mo_l_coef mo_r_coef
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
, ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
! first iteration (HF orbitals)
call wall_time(t0)
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
g_save = tc_grad
er_save = er_DIIS
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
! ---
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. threshold_DIIS_nonzero_TCSCF))
call wall_time(t0)
it += 1
if(it > n_it_TCSCF_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
stop
endif
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS_TCSCF)
! ---
if(dabs(e_delta) > 1.d-12) then
index_dim_DIIS = mod(dim_DIIS-1, max_dim_DIIS_TCSCF) + 1
do j = 1, ao_num
do i = 1, ao_num
F_DIIS(i,j,index_dim_DIIS) = Fock_matrix_tc_ao_tot(i,j)
E_DIIS(i,j,index_dim_DIIS) = FQS_SQF_ao (i,j)
enddo
enddo
call extrapolate_TC_Fock_matrix(E_DIIS, F_DIIS, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), it, dim_DIIS)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
, Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) )
TOUCH Fock_matrix_tc_mo_tot fock_matrix_tc_diag_mo_tot
endif
! ---
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
!call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
!call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
TOUCH mo_l_coef mo_r_coef
! ---
g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
!if((g_delta > rate_th * g_delta_th) .and. (er_delta > rate_th * er_delta_th) .and. (it > 1)) then
if((g_delta > rate_th * g_delta_th) .and. (it > 1)) then
!if((g_delta > 0.d0) .and. (it > 1)) then
Fock_matrix_tc_ao_tot(1:ao_num,1:ao_num) = F_DIIS(1:ao_num,1:ao_num,index_dim_DIIS)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
, Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) )
TOUCH Fock_matrix_tc_mo_tot fock_matrix_tc_diag_mo_tot
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
!call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
!call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
TOUCH mo_l_coef mo_r_coef
endif
! ---
g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
mo_l_coef_save(1:ao_num,1:mo_num) = mo_l_coef(1:ao_num,1:mo_num)
mo_r_coef_save(1:ao_num,1:mo_num) = mo_r_coef(1:ao_num,1:mo_num)
!do while((g_delta > rate_th * g_delta_th) .and. (er_delta > rate_th * er_delta_th) .and. (it > 1))
do while((g_delta > rate_th * g_delta_th) .and. (it > 1))
print *, ' big or bad step : ', g_delta, rate_th * g_delta_th
mo_l_coef(1:ao_num,1:mo_num) = mo_l_coef_save(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = mo_r_coef_save(1:ao_num,1:mo_num)
if(level_shift_TCSCF <= .1d0) then
level_shift_TCSCF = 1.d0
else
level_shift_TCSCF = level_shift_TCSCF * 3.0d0
endif
TOUCH mo_l_coef mo_r_coef level_shift_TCSCF
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
!call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
!call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
TOUCH mo_l_coef mo_r_coef
g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
if(level_shift_TCSCF - level_shift_save > 40.d0) then
level_shift_TCSCF = level_shift_save * 4.d0
SOFT_TOUCH level_shift_TCSCF
exit
endif
dim_DIIS = 0
enddo
! ---
level_shift_TCSCF = level_shift_TCSCF * 0.5d0
SOFT_TOUCH level_shift_TCSCF
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
g_delta = tc_grad - g_save
er_delta = er_DIIS - er_save
e_save = etc_tot
g_save = tc_grad
level_shift_save = level_shift_TCSCF
er_save = er_DIIS
g_delta_th = dabs(tc_grad) ! g_delta)
er_delta_th = dabs(er_DIIS) !er_delta)
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
if(g_delta .lt. 0.d0) then
call ezfio_set_tc_scf_bitc_energy(etc_tot)
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
endif
if(qp_stop()) exit
enddo
! ---
print *, ' TCSCF DIIS converged !'
call print_energy_and_mos()
call write_time(6)
deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)
call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
end
! ---
subroutine extrapolate_TC_Fock_matrix(E_DIIS, F_DIIS, F_ao, size_F_ao, it, dim_DIIS)
BEGIN_DOC
!
! Compute the extrapolated Fock matrix using the DIIS procedure
!
! e = \sum_i c_i e_i and \sum_i c_i = 1
! ==> lagrange multiplier with L = |e|^2 - \lambda (\sum_i c_i = 1)
!
END_DOC
implicit none
integer, intent(in) :: it, size_F_ao
integer, intent(inout) :: dim_DIIS
double precision, intent(in) :: F_DIIS(ao_num,ao_num,dim_DIIS)
double precision, intent(in) :: E_DIIS(ao_num,ao_num,dim_DIIS)
double precision, intent(inout) :: F_ao(size_F_ao,ao_num)
double precision, allocatable :: B_matrix_DIIS(:,:), X_vector_DIIS(:), C_vector_DIIS(:)
integer :: i, j, k, l, i_DIIS, j_DIIS
integer :: lwork
double precision :: rcond, ferr, berr
integer, allocatable :: iwork(:)
double precision, allocatable :: scratch(:,:)
if(dim_DIIS < 1) then
return
endif
allocate( B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), X_vector_DIIS(dim_DIIS+1) &
, C_vector_DIIS(dim_DIIS+1), scratch(ao_num,ao_num) )
! Compute the matrices B and X
B_matrix_DIIS(:,:) = 0.d0
do j = 1, dim_DIIS
j_DIIS = min(dim_DIIS, mod(it-j, max_dim_DIIS_TCSCF)+1)
do i = 1, dim_DIIS
i_DIIS = min(dim_DIIS, mod(it-i, max_dim_DIIS_TCSCF)+1)
! Compute product of two errors vectors
do l = 1, ao_num
do k = 1, ao_num
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + E_DIIS(k,l,i_DIIS) * E_DIIS(k,l,j_DIIS)
enddo
enddo
enddo
enddo
! Pad B matrix and build the X matrix
C_vector_DIIS(:) = 0.d0
do i = 1, dim_DIIS
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
enddo
C_vector_DIIS(dim_DIIS+1) = -1.d0
deallocate(scratch)
! Estimate condition number of B
integer :: info
double precision :: anorm
integer, allocatable :: ipiv(:)
double precision, allocatable :: AF(:,:)
double precision, external :: dlange
lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5)
allocate(AF(dim_DIIS+1,dim_DIIS+1))
allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
allocate(scratch(lwork,1))
scratch(:,1) = 0.d0
anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, size(B_matrix_DIIS, 1), scratch(1,1))
AF(:,:) = B_matrix_DIIS(:,:)
call dgetrf(dim_DIIS+1, dim_DIIS+1, AF, size(AF, 1), ipiv, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
call dgecon('1', dim_DIIS+1, AF, size(AF, 1), anorm, rcond, scratch, iwork, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
if(rcond < 1.d-14) then
dim_DIIS = 0
return
endif
! solve the linear system C = B x X
X_vector_DIIS = C_vector_DIIS
call dgesv(dim_DIIS+1, 1, B_matrix_DIIS, size(B_matrix_DIIS, 1), ipiv , X_vector_DIIS, size(X_vector_DIIS, 1), info)
deallocate(scratch, AF, iwork)
if(info < 0) then
stop ' bug in TC-DIIS'
endif
! Compute extrapolated Fock matrix
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
do j = 1, ao_num
do i = 1, ao_num
F_ao(i,j) = 0.d0
enddo
do k = 1, dim_DIIS
if(dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i = 1,ao_num
! FPE here
F_ao(i,j) = F_ao(i,j) + X_vector_DIIS(k) * F_DIIS(i,j,dim_DIIS-k+1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end
! ---

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