mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
This commit is contained in:
Abdallah Ammar
commit
f437a84adb
@ -97,6 +97,8 @@ if [[ $dets -eq 1 ]] ; then
|
||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
|
||||
rm --force -- ${ezfio}/determinants/n_det_qp_edit
|
||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
|
||||
rm --force -- ${ezfio}/tc_bi_ortho/psi_{l,r}_coef_bi_ortho.gz
|
||||
|
||||
fi
|
||||
|
||||
if [[ $mos -eq 1 ]] ; then
|
||||
|
||||
62
config/flang_avx.cfg
Normal file
62
config/flang_avx.cfg
Normal file
@ -0,0 +1,62 @@
|
||||
# Common flags
|
||||
##############
|
||||
#
|
||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
||||
# -I . : Include the curent directory (Mandatory)
|
||||
#
|
||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : flang -ffree-line-length-none -I . -mavx -g -fPIC
|
||||
LAPACK_LIB : -llapack -lblas
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
|
||||
|
||||
# Global options
|
||||
################
|
||||
#
|
||||
# 1 : Activate
|
||||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 0 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
# Optimization flags
|
||||
####################
|
||||
#
|
||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
||||
# It also enables optimizations that are not valid
|
||||
# for all standard-compliant programs. It turns on
|
||||
# -ffast-math and the Fortran-specific
|
||||
# -fno-protect-parens and -fstack-arrays.
|
||||
[OPT]
|
||||
FCFLAGS : -Ofast -mavx
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -Ofast
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
#
|
||||
[DEBUG]
|
||||
FCFLAGS : -fcheck=all -g
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -fopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
||||
62
config/gfortran10.cfg
Normal file
62
config/gfortran10.cfg
Normal file
@ -0,0 +1,62 @@
|
||||
# Common flags
|
||||
##############
|
||||
#
|
||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
||||
# -I . : Include the curent directory (Mandatory)
|
||||
#
|
||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran-10 -g -ffree-line-length-none -I . -fPIC
|
||||
LAPACK_LIB : -lblas -llapack
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
||||
|
||||
# Global options
|
||||
################
|
||||
#
|
||||
# 1 : Activate
|
||||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 0 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
# Optimization flags
|
||||
####################
|
||||
#
|
||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
||||
# It also enables optimizations that are not valid
|
||||
# for all standard-compliant programs. It turns on
|
||||
# -ffast-math and the Fortran-specific
|
||||
# -fno-protect-parens and -fstack-arrays.
|
||||
[OPT]
|
||||
FCFLAGS : -Ofast
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -Ofast
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
#
|
||||
[DEBUG]
|
||||
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -fopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
||||
62
config/gfortran_mpi_mkl.cfg
Normal file
62
config/gfortran_mpi_mkl.cfg
Normal file
@ -0,0 +1,62 @@
|
||||
# Common flags
|
||||
##############
|
||||
#
|
||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
||||
# -I . : Include the curent directory (Mandatory)
|
||||
#
|
||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
|
||||
LAPACK_LIB : -lblas -llapack
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
|
||||
|
||||
# Global options
|
||||
################
|
||||
#
|
||||
# 1 : Activate
|
||||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 0 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
# Optimization flags
|
||||
####################
|
||||
#
|
||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
||||
# It also enables optimizations that are not valid
|
||||
# for all standard-compliant programs. It turns on
|
||||
# -ffast-math and the Fortran-specific
|
||||
# -fno-protect-parens and -fstack-arrays.
|
||||
[OPT]
|
||||
FCFLAGS : -Ofast -msse4.2
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -Ofast -msse4.2
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
#
|
||||
[DEBUG]
|
||||
FCFLAGS : -fcheck=all -g
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -fopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
||||
63
config/ifort_2019_avx_notz.cfg
Normal file
63
config/ifort_2019_avx_notz.cfg
Normal file
@ -0,0 +1,63 @@
|
||||
# Common flags
|
||||
##############
|
||||
#
|
||||
# -mkl=[parallel|sequential] : Use the MKL library
|
||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL -DSET_NESTED
|
||||
|
||||
# Global options
|
||||
################
|
||||
#
|
||||
# 1 : Activate
|
||||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 0 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
# Optimization flags
|
||||
####################
|
||||
#
|
||||
# -xHost : Compile a binary optimized for the current architecture
|
||||
# -O2 : O3 not better than O2.
|
||||
# -ip : Inter-procedural optimizations
|
||||
# -ftz : Flushes denormal results to zero
|
||||
#
|
||||
[OPT]
|
||||
FC : -traceback
|
||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -traceback : Activate backtrace on runtime
|
||||
# -fpe0 : All floating point exaceptions
|
||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
||||
#
|
||||
[DEBUG]
|
||||
FC : -g -traceback
|
||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -qopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED
|
||||
|
||||
|
||||
63
config/ifort_2021_avx_notz.cfg
Normal file
63
config/ifort_2021_avx_notz.cfg
Normal file
@ -0,0 +1,63 @@
|
||||
# Common flags
|
||||
##############
|
||||
#
|
||||
# -mkl=[parallel|sequential] : Use the MKL library
|
||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL
|
||||
|
||||
# Global options
|
||||
################
|
||||
#
|
||||
# 1 : Activate
|
||||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 0 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
# Optimization flags
|
||||
####################
|
||||
#
|
||||
# -xHost : Compile a binary optimized for the current architecture
|
||||
# -O2 : O3 not better than O2.
|
||||
# -ip : Inter-procedural optimizations
|
||||
# -ftz : Flushes denormal results to zero
|
||||
#
|
||||
[OPT]
|
||||
FC : -traceback
|
||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -traceback : Activate backtrace on runtime
|
||||
# -fpe0 : All floating point exaceptions
|
||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
||||
#
|
||||
[DEBUG]
|
||||
FC : -g -traceback
|
||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -qopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
||||
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
|
||||
|
||||
|
||||
27
configure
vendored
27
configure
vendored
@ -211,9 +211,10 @@ EOF
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
||||
rm -rf trexio-${VERSION}
|
||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --without-hdf5
|
||||
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
|
||||
make -j 8 && make -j 8 check && make -j 8 install
|
||||
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
|
||||
mv ninja "\${QP_ROOT}"/bin/
|
||||
@ -224,20 +225,34 @@ EOF
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
||||
rm -rf trexio-${VERSION}
|
||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT}
|
||||
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
|
||||
make -j 8 && make -j 8 check && make -j 8 install
|
||||
EOF
|
||||
elif [[ ${PACKAGE} = qmckl ]] ; then
|
||||
|
||||
VERSION=0.5.2
|
||||
VERSION=0.5.4
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
|
||||
rm -rf qmckl-${VERSION}
|
||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||
cd qmckl-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
|
||||
make && make -j 4 check && make install
|
||||
EOF
|
||||
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
|
||||
|
||||
VERSION=0.5.4
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
|
||||
rm -rf qmckl-${VERSION}
|
||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||
cd qmckl-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
|
||||
make && make -j 4 check && make install
|
||||
EOF
|
||||
|
||||
@ -378,13 +393,13 @@ fi
|
||||
|
||||
TREXIO=$(find_lib -ltrexio)
|
||||
if [[ ${TREXIO} = $(not_found) ]] ; then
|
||||
error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
|
||||
error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
|
||||
fail
|
||||
fi
|
||||
|
||||
QMCKL=$(find_lib -lqmckl)
|
||||
if [[ ${QMCKL} = $(not_found) ]] ; then
|
||||
error "QMCkl (qmckl) is not installed."
|
||||
error "QMCkl (qmckl | qmckl-intel) is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
920
data/pseudo/def2
Normal file
920
data/pseudo/def2
Normal file
@ -0,0 +1,920 @@
|
||||
$ECP
|
||||
RB-ECP GEN 28 3
|
||||
1 ----- f-ul potential -----
|
||||
-12.3169000 2 3.8431140
|
||||
3 ----- s-f potential -----
|
||||
89.5001980 2 5.0365510
|
||||
0.4937610 2 1.9708490
|
||||
12.3169000 2 3.8431140
|
||||
3 ----- p-f potential -----
|
||||
58.5689740 2 4.2583410
|
||||
0.4317910 2 1.4707090
|
||||
12.3169000 2 3.8431140
|
||||
3 ----- d-f potential -----
|
||||
26.2248980 2 3.0231270
|
||||
0.9628390 2 0.6503830
|
||||
12.3169000 2 3.8431140
|
||||
SR-ECP GEN 28 3
|
||||
1 ----- f-ul potential -----
|
||||
-15.8059920 2 4.6339750
|
||||
3 ----- s-f potential -----
|
||||
135.4794300 2 7.4000740
|
||||
17.5344630 2 3.6063790
|
||||
15.8059920 2 4.6339750
|
||||
3 ----- p-f potential -----
|
||||
88.3597090 2 6.4848680
|
||||
15.3943720 2 3.2880530
|
||||
15.8059920 2 4.6339750
|
||||
3 ----- d-f potential -----
|
||||
29.8889870 2 4.6228410
|
||||
6.6594140 2 2.2469040
|
||||
15.8059920 2 4.6339750
|
||||
Y-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-19.12219811 2 6.5842120
|
||||
-2.43637543 2 3.2921060
|
||||
4 ----- s-f potential -----
|
||||
135.15384412 2 7.4880494
|
||||
15.55244130 2 3.7440247
|
||||
19.12219811 2 6.5842120
|
||||
2.43637543 2 3.2921060
|
||||
4 ----- p-f potential -----
|
||||
87.78499167 2 6.4453772
|
||||
11.56406599 2 3.2226886
|
||||
19.12219811 2 6.5842120
|
||||
2.43637543 2 3.2921060
|
||||
4 ----- d-f potential -----
|
||||
29.70100072 2 4.6584472
|
||||
5.53996847 2 2.3292236
|
||||
19.12219811 2 6.5842120
|
||||
2.43637543 2 3.2921060
|
||||
ZR-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-21.09377605 2 7.5400000
|
||||
-3.08069427 2 3.7700000
|
||||
4 ----- s-f potential -----
|
||||
150.26759106 2 8.2000000
|
||||
18.97621650 2 4.0897278
|
||||
21.09377605 2 7.5400000
|
||||
3.08069427 2 3.7700000
|
||||
4 ----- p-f potential -----
|
||||
99.62212372 2 7.1100000
|
||||
14.16873329 2 3.5967980
|
||||
21.09377605 2 7.5400000
|
||||
3.08069427 2 3.7700000
|
||||
4 ----- d-f potential -----
|
||||
35.04512355 2 5.3500000
|
||||
6.11125948 2 2.4918215
|
||||
21.09377605 2 7.5400000
|
||||
3.08069427 2 3.7700000
|
||||
NB-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-22.92954996 2 8.4900000
|
||||
-3.66630986 2 4.2500000
|
||||
4 ----- s-f potential -----
|
||||
165.17914349 2 8.9000000
|
||||
21.99297437 2 4.4300000
|
||||
22.92954996 2 8.4900000
|
||||
3.66630986 2 4.2500000
|
||||
4 ----- p-f potential -----
|
||||
111.79441445 2 7.7700000
|
||||
16.63348326 2 3.9600000
|
||||
22.92954996 2 8.4900000
|
||||
3.66630986 2 4.2500000
|
||||
4 ----- d-f potential -----
|
||||
38.11224880 2 6.0500000
|
||||
8.03916727 2 2.8400000
|
||||
22.92954996 2 8.4900000
|
||||
3.66630986 2 4.2500000
|
||||
MO-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-24.80517707 2 9.4500000
|
||||
-4.15378155 2 4.7200000
|
||||
4 ----- s-f potential -----
|
||||
180.10310850 2 9.7145938
|
||||
24.99722791 2 4.6805004
|
||||
24.80517707 2 9.4500000
|
||||
4.15378155 2 4.7200000
|
||||
4 ----- p-f potential -----
|
||||
123.77275231 2 8.1421366
|
||||
19.53022800 2 4.6259863
|
||||
24.80517707 2 9.4500000
|
||||
4.15378155 2 4.7200000
|
||||
4 ----- d-f potential -----
|
||||
48.37502229 2 6.6184148
|
||||
8.89205274 2 3.2487516
|
||||
24.80517707 2 9.4500000
|
||||
4.15378155 2 4.7200000
|
||||
TC-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-26.56244747 2 10.4000000
|
||||
-4.58568054 2 5.2000000
|
||||
4 ----- s-f potential -----
|
||||
195.15916591 2 10.4223462
|
||||
28.09260333 2 5.0365160
|
||||
26.56244747 2 10.4000000
|
||||
4.58568054 2 5.2000000
|
||||
4 ----- p-f potential -----
|
||||
135.28456622 2 8.9504494
|
||||
21.80650430 2 4.8544394
|
||||
26.56244747 2 10.4000000
|
||||
4.58568054 2 5.2000000
|
||||
4 ----- d-f potential -----
|
||||
54.32972942 2 6.9456968
|
||||
11.15506795 2 3.9705849
|
||||
26.56244747 2 10.4000000
|
||||
4.58568054 2 5.2000000
|
||||
RU-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-28.34061627 2 11.3600000
|
||||
-4.94462923 2 5.6800000
|
||||
4 ----- s-f potential -----
|
||||
209.82297122 2 11.1052693
|
||||
30.65472642 2 5.4147454
|
||||
28.34061627 2 11.3600000
|
||||
4.94462923 2 5.6800000
|
||||
4 ----- p-f potential -----
|
||||
146.33618228 2 9.7712707
|
||||
24.12787723 2 5.0739908
|
||||
28.34061627 2 11.3600000
|
||||
4.94462923 2 5.6800000
|
||||
4 ----- d-f potential -----
|
||||
67.51589667 2 7.6714231
|
||||
9.87010415 2 4.1365647
|
||||
28.34061627 2 11.3600000
|
||||
4.94462923 2 5.6800000
|
||||
RH-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-30.09345572 2 12.3100000
|
||||
-5.21848192 2 6.1600000
|
||||
4 ----- s-f potential -----
|
||||
225.34775353 2 11.7200000
|
||||
32.82318898 2 5.8200000
|
||||
30.09345572 2 12.3100000
|
||||
5.21848192 2 6.1600000
|
||||
4 ----- p-f potential -----
|
||||
158.70941159 2 10.4200000
|
||||
26.44410049 2 5.4500000
|
||||
30.09345572 2 12.3100000
|
||||
5.21848192 2 6.1600000
|
||||
4 ----- d-f potential -----
|
||||
62.75862572 2 8.8200000
|
||||
10.97871947 2 3.8700000
|
||||
30.09345572 2 12.3100000
|
||||
5.21848192 2 6.1600000
|
||||
PD-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-31.92955431 2 13.2700000
|
||||
-5.39821694 2 6.6300000
|
||||
4 ----- s-f potential -----
|
||||
240.22904033 2 12.4300000
|
||||
35.17194347 2 6.1707594
|
||||
31.92955431 2 13.2700000
|
||||
5.39821694 2 6.6300000
|
||||
4 ----- p-f potential -----
|
||||
170.41727605 2 11.0800000
|
||||
28.47213287 2 5.8295541
|
||||
31.92955431 2 13.2700000
|
||||
5.39821694 2 6.6300000
|
||||
4 ----- d-f potential -----
|
||||
69.01384488 2 9.5100000
|
||||
11.75086158 2 4.1397811
|
||||
31.92955431 2 13.2700000
|
||||
5.39821694 2 6.6300000
|
||||
AG-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-33.68992012 2 14.2200000
|
||||
-5.53112021 2 7.1100000
|
||||
4 ----- s-f potential -----
|
||||
255.13936452 2 13.1300000
|
||||
36.86612154 2 6.5100000
|
||||
33.68992012 2 14.2200000
|
||||
5.53112021 2 7.1100000
|
||||
4 ----- p-f potential -----
|
||||
182.18186871 2 11.7400000
|
||||
30.35775148 2 6.2000000
|
||||
33.68992012 2 14.2200000
|
||||
5.53112021 2 7.1100000
|
||||
4 ----- d-f potential -----
|
||||
73.71926087 2 10.2100000
|
||||
12.50211712 2 4.3800000
|
||||
33.68992012 2 14.2200000
|
||||
5.53112021 2 7.1100000
|
||||
CD-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-35.47662555 2 15.1847957
|
||||
-5.61767685 2 7.5923978
|
||||
4 ----- s-f potential -----
|
||||
270.00948324 2 13.8358689
|
||||
38.76730798 2 6.8572704
|
||||
35.47662555 2 15.1847957
|
||||
5.61767685 2 7.5923978
|
||||
4 ----- p-f potential -----
|
||||
193.82962939 2 12.4049710
|
||||
31.89652523 2 6.5677995
|
||||
35.47662555 2 15.1847957
|
||||
5.61767685 2 7.5923978
|
||||
4 ----- d-f potential -----
|
||||
79.19364700 2 10.8969253
|
||||
13.23082674 2 4.6411649
|
||||
35.47662555 2 15.1847957
|
||||
5.61767685 2 7.5923978
|
||||
IN-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-13.72807800 2 12.53905600
|
||||
-18.20686600 2 12.55256100
|
||||
4 ----- s-f potential -----
|
||||
281.12235000 2 15.39282200
|
||||
61.90147000 2 8.05586400
|
||||
13.72807800 2 12.53905600
|
||||
18.20686600 2 12.55256100
|
||||
6 ----- p-f potential -----
|
||||
67.46215400 2 13.92867200
|
||||
134.94925000 2 13.34723400
|
||||
14.74614000 2 7.61413200
|
||||
29.63926200 2 7.31836500
|
||||
13.72807800 2 12.53905600
|
||||
18.20686600 2 12.55256100
|
||||
6 ----- d-f potential -----
|
||||
35.49325400 2 14.03471500
|
||||
53.17877300 2 14.51161600
|
||||
9.17728100 2 5.55055000
|
||||
12.39241000 2 5.05941500
|
||||
13.72807800 2 12.53905600
|
||||
18.20686600 2 12.55256100
|
||||
SN-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-12.57633300 2 12.28234800
|
||||
-16.59594400 2 12.27215000
|
||||
4 ----- s-f potential -----
|
||||
279.98868200 2 17.42041400
|
||||
62.37781000 2 7.63115500
|
||||
12.57633300 2 12.28234800
|
||||
16.59594400 2 12.27215000
|
||||
6 ----- p-f potential -----
|
||||
66.16252300 2 16.13102400
|
||||
132.17439600 2 15.62807700
|
||||
16.33941700 2 7.32560800
|
||||
32.48895900 2 6.94251900
|
||||
12.57633300 2 12.28234800
|
||||
16.59594400 2 12.27215000
|
||||
6 ----- d-f potential -----
|
||||
36.38744100 2 15.51497600
|
||||
54.50784100 2 15.18816000
|
||||
8.69682300 2 5.45602400
|
||||
12.84020800 2 5.36310500
|
||||
12.57633300 2 12.28234800
|
||||
16.59594400 2 12.27215000
|
||||
SB-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-15.36680100 2 14.44497800
|
||||
-20.29613800 2 14.44929500
|
||||
4 ----- s-f potential -----
|
||||
281.07158100 2 16.33086500
|
||||
61.71660400 2 8.55654200
|
||||
15.36680100 2 14.44497800
|
||||
20.29613800 2 14.44929500
|
||||
6 ----- p-f potential -----
|
||||
67.45738000 2 14.47033700
|
||||
134.93350300 2 13.81619400
|
||||
14.71634400 2 8.42492400
|
||||
29.51851200 2 8.09272800
|
||||
15.36680100 2 14.44497800
|
||||
20.29613800 2 14.44929500
|
||||
6 ----- d-f potential -----
|
||||
35.44781500 2 14.88633100
|
||||
53.14346600 2 15.14631900
|
||||
9.17922300 2 5.90826700
|
||||
13.24025300 2 5.59432200
|
||||
15.36680100 2 14.44497800
|
||||
20.29613800 2 14.44929500
|
||||
TE-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-15.74545000 2 15.20616800
|
||||
-20.74244800 2 15.20170200
|
||||
4 ----- s-f potential -----
|
||||
281.04584300 2 16.81447300
|
||||
61.62065600 2 8.79352600
|
||||
15.74545000 2 15.20616800
|
||||
20.74244800 2 15.20170200
|
||||
6 ----- p-f potential -----
|
||||
67.44946400 2 14.87780100
|
||||
134.90430400 2 14.26973100
|
||||
14.68954700 2 8.72443500
|
||||
29.41506300 2 8.29151500
|
||||
15.74545000 2 15.20616800
|
||||
20.74244800 2 15.20170200
|
||||
6 ----- d-f potential -----
|
||||
35.43205700 2 15.20500800
|
||||
53.13568700 2 15.22584800
|
||||
9.06980200 2 6.07176900
|
||||
13.12230400 2 5.80476000
|
||||
15.74545000 2 15.20616800
|
||||
20.74244800 2 15.20170200
|
||||
I-ECP GEN 28 3
|
||||
4 ----- f-ul potential -----
|
||||
-21.84204000 2 19.45860900
|
||||
-28.46819100 2 19.34926000
|
||||
-0.24371300 2 4.82376700
|
||||
-0.32080400 2 4.88431500
|
||||
7 ----- s-f potential -----
|
||||
49.99429300 2 40.01583500
|
||||
281.02531700 2 17.42974700
|
||||
61.57332600 2 9.00548400
|
||||
21.84204000 2 19.45860900
|
||||
28.46819100 2 19.34926000
|
||||
0.24371300 2 4.82376700
|
||||
0.32080400 2 4.88431500
|
||||
8 ----- p-f potential -----
|
||||
67.44284100 2 15.35546600
|
||||
134.88113700 2 14.97183300
|
||||
14.67505100 2 8.96016400
|
||||
29.37566600 2 8.25909600
|
||||
21.84204000 2 19.45860900
|
||||
28.46819100 2 19.34926000
|
||||
0.24371300 2 4.82376700
|
||||
0.32080400 2 4.88431500
|
||||
10 ----- d-f potential -----
|
||||
35.43952900 2 15.06890800
|
||||
53.17605700 2 14.55532200
|
||||
9.06719500 2 6.71864700
|
||||
13.20693700 2 6.45639300
|
||||
0.08933500 2 1.19177900
|
||||
0.05238000 2 1.29115700
|
||||
21.84204000 2 19.45860900
|
||||
28.46819100 2 19.34926000
|
||||
0.24371300 2 4.82376700
|
||||
0.32080400 2 4.88431500
|
||||
XE-ECP GEN 28 3
|
||||
4 ----- f-ul potential -----
|
||||
-23.08929500 2 20.88155700
|
||||
-30.07447500 2 20.78344300
|
||||
-0.28822700 2 5.25338900
|
||||
-0.38692400 2 5.36118800
|
||||
7 ----- s-f potential -----
|
||||
49.99796200 2 40.00518400
|
||||
281.01330300 2 17.81221400
|
||||
61.53825500 2 9.30415000
|
||||
23.08929500 2 20.88155700
|
||||
30.07447500 2 20.78344300
|
||||
0.28822700 2 5.25338900
|
||||
0.38692400 2 5.36118800
|
||||
8 ----- p-f potential -----
|
||||
67.43914200 2 15.70177200
|
||||
134.87471100 2 15.25860800
|
||||
14.66330000 2 9.29218400
|
||||
29.35473000 2 8.55900300
|
||||
23.08929500 2 20.88155700
|
||||
30.07447500 2 20.78344300
|
||||
0.28822700 2 5.25338900
|
||||
0.38692400 2 5.36118800
|
||||
10 ----- d-f potential -----
|
||||
35.43690800 2 15.18560000
|
||||
53.19577200 2 14.28450000
|
||||
9.04623200 2 7.12188900
|
||||
13.22368100 2 6.99196300
|
||||
0.08485300 2 0.62394600
|
||||
0.04415500 2 0.64728400
|
||||
23.08929500 2 20.88155700
|
||||
30.07447500 2 20.78344300
|
||||
0.28822700 2 5.25338900
|
||||
0.38692400 2 5.36118800
|
||||
CS-ECP GEN 46 3
|
||||
1 ----- f-ul potential -----
|
||||
-28.8843090 2 3.1232690
|
||||
3 ----- s-f potential -----
|
||||
84.5477300 2 4.0797500
|
||||
16.6541730 2 2.4174060
|
||||
28.8843090 2 3.1232690
|
||||
3 ----- p-f potential -----
|
||||
157.0490590 2 5.5140800
|
||||
26.4233070 2 2.1603160
|
||||
28.8843090 2 3.1232690
|
||||
3 ----- d-f potential -----
|
||||
13.1727530 2 1.8074100
|
||||
3.3428330 2 0.8581820
|
||||
28.8843090 2 3.1232690
|
||||
BA-ECP GEN 46 3
|
||||
1 ----- f-ul potential -----
|
||||
-33.4731740 2 3.5894650
|
||||
3 ----- s-f potential -----
|
||||
427.8458160 2 9.5269860
|
||||
204.4175300 2 4.4875100
|
||||
33.4731740 2 3.5894650
|
||||
3 ----- p-f potential -----
|
||||
293.6058640 2 8.3159300
|
||||
294.1933160 2 4.2922170
|
||||
33.4731740 2 3.5894650
|
||||
3 ----- d-f potential -----
|
||||
112.5504020 2 5.9161080
|
||||
181.7826210 2 2.8748420
|
||||
33.4731740 2 3.5894650
|
||||
LA-ECP GEN 46 3
|
||||
1 ----- f-ul potential -----
|
||||
-36.0100160 2 4.0286000
|
||||
3 ----- s-f potential -----
|
||||
91.9321770 2 3.3099000
|
||||
-3.7887640 2 1.6550000
|
||||
36.0100160 2 4.0286000
|
||||
3 ----- p-f potential -----
|
||||
63.7594860 2 2.8368000
|
||||
-0.6479580 2 1.4184000
|
||||
36.0100160 2 4.0286000
|
||||
3 ----- d-f potential -----
|
||||
36.1161730 2 2.0213000
|
||||
0.2191140 2 1.0107000
|
||||
36.0100160 2 4.0286000
|
||||
CE-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
580.08345700 2 20.13782900
|
||||
1 ----- p-h potential -----
|
||||
310.30283300 2 15.99848200
|
||||
1 ----- d-h potential -----
|
||||
167.81394400 2 14.97418700
|
||||
1 ----- f-h potential -----
|
||||
-49.39022900 2 23.40245500
|
||||
1 ----- g-h potential -----
|
||||
-21.33187900 2 16.57055300
|
||||
PR-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
577.57312200 2 20.76627800
|
||||
1 ----- p-h potential -----
|
||||
295.78584600 2 16.07844800
|
||||
1 ----- d-h potential -----
|
||||
150.86705500 2 14.70508900
|
||||
1 ----- f-h potential -----
|
||||
-48.73676600 2 23.37896900
|
||||
1 ----- g-h potential -----
|
||||
-22.32948800 2 17.44713800
|
||||
ND-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
574.37098000 2 21.35226700
|
||||
1 ----- p-h potential -----
|
||||
280.94644000 2 16.11926500
|
||||
1 ----- d-h potential -----
|
||||
138.67062700 2 14.49410300
|
||||
1 ----- f-h potential -----
|
||||
-47.52266800 2 23.18386000
|
||||
1 ----- g-h potential -----
|
||||
-23.34458700 2 18.34417400
|
||||
PM-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
575.39574900 2 21.94286500
|
||||
1 ----- p-h potential -----
|
||||
281.70451400 2 16.55516100
|
||||
1 ----- d-h potential -----
|
||||
123.52473700 2 13.96030800
|
||||
1 ----- f-h potential -----
|
||||
-50.74151100 2 24.03354600
|
||||
1 ----- g-h potential -----
|
||||
-24.37251000 2 19.26024500
|
||||
SM-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
572.98533200 2 22.34447100
|
||||
1 ----- p-h potential -----
|
||||
272.35914500 2 16.69459000
|
||||
1 ----- d-h potential -----
|
||||
115.29390000 2 13.72770500
|
||||
1 ----- f-h potential -----
|
||||
-51.10839200 2 24.05909200
|
||||
1 ----- g-h potential -----
|
||||
-25.42188500 2 20.19724900
|
||||
EU-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
607.65933100 2 23.47138400
|
||||
1 ----- p-h potential -----
|
||||
264.38547600 2 16.77247900
|
||||
1 ----- d-h potential -----
|
||||
115.38137500 2 13.98134300
|
||||
1 ----- f-h potential -----
|
||||
-49.40079400 2 23.96288800
|
||||
1 ----- g-h potential -----
|
||||
-26.74827300 2 21.23245800
|
||||
GD-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
637.20086900 2 24.60215100
|
||||
1 ----- p-h potential -----
|
||||
261.68960100 2 16.88925000
|
||||
1 ----- d-h potential -----
|
||||
106.85653300 2 13.64335800
|
||||
1 ----- f-h potential -----
|
||||
-50.68359000 2 24.12691700
|
||||
1 ----- g-h potential -----
|
||||
-27.57963000 2 22.13188700
|
||||
TB-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
668.59715500 2 24.95295600
|
||||
1 ----- p-h potential -----
|
||||
266.98047500 2 17.61089900
|
||||
1 ----- d-h potential -----
|
||||
97.50659600 2 12.97600900
|
||||
1 ----- f-h potential -----
|
||||
-52.17575700 2 24.24886900
|
||||
1 ----- g-h potential -----
|
||||
-28.69426800 2 23.13067200
|
||||
DY-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
705.67122100 2 26.42958600
|
||||
1 ----- p-h potential -----
|
||||
254.86698900 2 17.31703400
|
||||
1 ----- d-h potential -----
|
||||
95.04518700 2 12.91359900
|
||||
1 ----- f-h potential -----
|
||||
-54.57409300 2 24.90787800
|
||||
1 ----- g-h potential -----
|
||||
-29.82827700 2 24.14875300
|
||||
HO-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
755.70313600 2 28.39725700
|
||||
1 ----- p-h potential -----
|
||||
253.55199800 2 17.43863300
|
||||
1 ----- d-h potential -----
|
||||
89.63567700 2 12.43421200
|
||||
1 ----- f-h potential -----
|
||||
-55.48203600 2 25.38701000
|
||||
1 ----- g-h potential -----
|
||||
-30.99112500 2 25.18850100
|
||||
ER-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
800.95287600 2 29.79859200
|
||||
1 ----- p-h potential -----
|
||||
262.01986900 2 18.11423700
|
||||
1 ----- d-h potential -----
|
||||
80.17055200 2 11.36958700
|
||||
1 ----- f-h potential -----
|
||||
-42.33628500 2 21.82123300
|
||||
1 ----- g-h potential -----
|
||||
-32.18527800 2 26.25073500
|
||||
TM-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
845.51074300 2 31.14412200
|
||||
1 ----- p-h potential -----
|
||||
258.58523900 2 18.09235300
|
||||
1 ----- d-h potential -----
|
||||
80.72905900 2 11.46915900
|
||||
1 ----- f-h potential -----
|
||||
-48.70126600 2 23.60554400
|
||||
1 ----- g-h potential -----
|
||||
-33.39549600 2 27.32978100
|
||||
YB-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
891.01377700 2 32.42448400
|
||||
1 ----- p-h potential -----
|
||||
264.03695300 2 18.65623200
|
||||
1 ----- d-h potential -----
|
||||
73.92391900 2 10.49022200
|
||||
1 ----- f-h potential -----
|
||||
-39.59217300 2 20.77418300
|
||||
1 ----- g-h potential -----
|
||||
-34.63863800 2 28.43102800
|
||||
LU-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
989.99558400 2 35.16209700
|
||||
1 ----- p-h potential -----
|
||||
278.86565200 2 19.46440200
|
||||
1 ----- d-h potential -----
|
||||
71.00917800 2 10.00686500
|
||||
1 ----- f-h potential -----
|
||||
-47.40589000 2 23.51793200
|
||||
1 ----- g-h potential -----
|
||||
-35.55714600 2 29.41223800
|
||||
HF-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
10.04672251 2 1.78576984
|
||||
3 ----- s-f potential -----
|
||||
1499.28471073 2 14.76995900
|
||||
40.28210136 2 7.38497940
|
||||
-10.04672251 2 1.78576984
|
||||
3 ----- p-f potential -----
|
||||
397.73300533 2 9.84948950
|
||||
19.31640586 2 4.92474450
|
||||
-10.04672251 2 1.78576984
|
||||
3 ----- d-f potential -----
|
||||
101.32980526 2 6.09675640
|
||||
5.87343821 2 3.04837820
|
||||
-10.04672251 2 1.78576984
|
||||
TA-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
12.01796094 2 2.01788111
|
||||
3 ----- s-f potential -----
|
||||
1345.88064703 2 14.54640770
|
||||
36.76680620 2 7.27320380
|
||||
-12.01796094 2 2.01788111
|
||||
3 ----- p-f potential -----
|
||||
378.42530145 2 9.93556529
|
||||
22.29309086 2 4.96778243
|
||||
-12.01796094 2 2.01788111
|
||||
3 ----- d-f potential -----
|
||||
104.88395571 2 6.34737691
|
||||
8.75584805 2 3.17368846
|
||||
-12.01796094 2 2.01788111
|
||||
W-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
14.15257947 2 2.25888846
|
||||
3 ----- s-f potential -----
|
||||
1192.39588226 2 14.32285640
|
||||
32.52293315 2 7.16142810
|
||||
-14.15257947 2 2.25888846
|
||||
3 ----- p-f potential -----
|
||||
359.03196711 2 10.02164110
|
||||
24.03038019 2 5.01082040
|
||||
-14.15257947 2 2.25888846
|
||||
3 ----- d-f potential -----
|
||||
108.30134897 2 6.59799743
|
||||
10.98252827 2 3.29899871
|
||||
-14.15257947 2 2.25888846
|
||||
RE-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
16.44985227 2 2.50865059
|
||||
3 ----- s-f potential -----
|
||||
1038.95157226 2 14.09930510
|
||||
29.56173830 2 7.04965250
|
||||
-16.44985227 2 2.50865059
|
||||
3 ----- p-f potential -----
|
||||
339.54350965 2 10.10771690
|
||||
24.91369646 2 5.05385830
|
||||
-16.44985227 2 2.50865059
|
||||
3 ----- d-f potential -----
|
||||
111.69965275 2 6.84861794
|
||||
12.62432927 2 3.42430897
|
||||
-16.44985227 2 2.50865059
|
||||
OS-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
18.90945701 2 2.76707510
|
||||
3 ----- s-f potential -----
|
||||
885.40571914 2 13.87575390
|
||||
25.96704014 2 6.93787690
|
||||
-18.90945701 2 2.76707510
|
||||
3 ----- p-f potential -----
|
||||
320.08390185 2 10.19379260
|
||||
26.14876493 2 5.09689620
|
||||
-18.90945701 2 2.76707510
|
||||
3 ----- d-f potential -----
|
||||
115.04484313 2 7.09923846
|
||||
13.62257457 2 3.54961923
|
||||
-18.90945701 2 2.76707510
|
||||
IR-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
21.53103107 2 3.03407192
|
||||
3 ----- s-f potential -----
|
||||
732.26919978 2 13.65220260
|
||||
26.48472087 2 6.82610130
|
||||
-21.53103107 2 3.03407192
|
||||
3 ----- p-f potential -----
|
||||
299.48947357 2 10.27986840
|
||||
26.46623354 2 5.13993410
|
||||
-21.53103107 2 3.03407192
|
||||
3 ----- d-f potential -----
|
||||
124.45759451 2 7.34985897
|
||||
14.03599518 2 3.67492949
|
||||
-21.53103107 2 3.03407192
|
||||
PT-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
24.31437573 2 3.30956857
|
||||
3 ----- s-f potential -----
|
||||
579.22386092 2 13.42865130
|
||||
29.66949062 2 6.71432560
|
||||
-24.31437573 2 3.30956857
|
||||
3 ----- p-f potential -----
|
||||
280.86077422 2 10.36594420
|
||||
26.74538204 2 5.18297210
|
||||
-24.31437573 2 3.30956857
|
||||
3 ----- d-f potential -----
|
||||
120.39644429 2 7.60047949
|
||||
15.81092058 2 3.80023974
|
||||
-24.31437573 2 3.30956857
|
||||
AU-ECP GEN 60 3
|
||||
2 ----- f-ul potential -----
|
||||
30.49008890 2 4.78982000
|
||||
5.17107381 2 2.39491000
|
||||
4 ----- s-f potential -----
|
||||
426.84667920 2 13.20510000
|
||||
37.00708285 2 6.60255000
|
||||
-30.49008890 2 4.78982000
|
||||
-5.17107381 2 2.39491000
|
||||
4 ----- p-f potential -----
|
||||
261.19958038 2 10.45202000
|
||||
26.96249604 2 5.22601000
|
||||
-30.49008890 2 4.78982000
|
||||
-5.17107381 2 2.39491000
|
||||
4 ----- d-f potential -----
|
||||
124.79066561 2 7.85110000
|
||||
16.30072573 2 3.92555000
|
||||
-30.49008890 2 4.78982000
|
||||
-5.17107381 2 2.39491000
|
||||
HG-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
30.36499643 2 3.88579112
|
||||
3 ----- s-f potential -----
|
||||
275.73721174 2 12.98154870
|
||||
49.08921249 2 6.49077440
|
||||
-30.36499643 2 3.88579112
|
||||
3 ----- p-f potential -----
|
||||
241.54007398 2 10.53809580
|
||||
27.39659081 2 5.26904790
|
||||
-30.36499643 2 3.88579112
|
||||
3 ----- d-f potential -----
|
||||
127.86700761 2 8.10172051
|
||||
16.60831151 2 4.05086026
|
||||
-30.36499643 2 3.88579112
|
||||
TL-ECP GEN 60 3
|
||||
4 ----- f-ul potential -----
|
||||
15.82548800 2 5.62639900
|
||||
21.10402100 2 5.54895200
|
||||
2.91512700 2 2.87494600
|
||||
3.89690300 2 2.82145100
|
||||
6 ----- s-f potential -----
|
||||
281.28466300 2 12.16780500
|
||||
62.43425100 2 8.29490900
|
||||
-15.82548800 2 5.62639900
|
||||
-21.10402100 2 5.54895200
|
||||
-2.91512700 2 2.87494600
|
||||
-3.89690300 2 2.82145100
|
||||
8 ----- p-f potential -----
|
||||
4.63340800 2 7.15149200
|
||||
9.34175600 2 5.17286500
|
||||
72.29925300 2 9.89107200
|
||||
144.55803700 2 9.00339100
|
||||
-15.82548800 2 5.62639900
|
||||
-21.10402100 2 5.54895200
|
||||
-2.91512700 2 2.87494600
|
||||
-3.89690300 2 2.82145100
|
||||
8 ----- d-f potential -----
|
||||
35.94303900 2 7.13021800
|
||||
53.90959300 2 6.92690600
|
||||
10.38193900 2 5.41757000
|
||||
15.58382200 2 5.13868100
|
||||
-15.82548800 2 5.62639900
|
||||
-21.10402100 2 5.54895200
|
||||
-2.91512700 2 2.87494600
|
||||
-3.89690300 2 2.82145100
|
||||
PB-ECP GEN 60 3
|
||||
2 ----- f-ul potential -----
|
||||
12.20989200 2 3.88751200
|
||||
16.19029100 2 3.81196300
|
||||
4 ----- s-f potential -----
|
||||
281.28549900 2 12.29630300
|
||||
62.52021700 2 8.63263400
|
||||
-12.20989200 2 3.88751200
|
||||
-16.19029100 2 3.81196300
|
||||
6 ----- p-f potential -----
|
||||
72.27689700 2 10.24179000
|
||||
144.59108300 2 8.92417600
|
||||
4.75869300 2 6.58134200
|
||||
9.94062100 2 6.25540300
|
||||
-12.20989200 2 3.88751200
|
||||
-16.19029100 2 3.81196300
|
||||
6 ----- d-f potential -----
|
||||
35.84850700 2 7.75433600
|
||||
53.72434200 2 7.72028100
|
||||
10.11525600 2 4.97026400
|
||||
14.83373100 2 4.56378900
|
||||
-12.20989200 2 3.88751200
|
||||
-16.19029100 2 3.81196300
|
||||
BI-ECP GEN 60 3
|
||||
2 ----- f-ul potential -----
|
||||
13.71338300 2 4.21454600
|
||||
18.19430800 2 4.13340000
|
||||
4 ----- s-f potential -----
|
||||
283.26422700 2 13.04309000
|
||||
62.47195900 2 8.22168200
|
||||
-13.71338300 2 4.21454600
|
||||
-18.19430800 2 4.13340000
|
||||
6 ----- p-f potential -----
|
||||
72.00149900 2 10.46777700
|
||||
144.00227700 2 9.11890100
|
||||
5.00794500 2 6.75479100
|
||||
9.99155000 2 6.25259200
|
||||
-13.71338300 2 4.21454600
|
||||
-18.19430800 2 4.13340000
|
||||
6 ----- d-f potential -----
|
||||
36.39625900 2 8.08147400
|
||||
54.59766400 2 7.89059500
|
||||
9.98429400 2 4.95555600
|
||||
14.98148500 2 4.70455900
|
||||
-13.71338300 2 4.21454600
|
||||
-18.19430800 2 4.13340000
|
||||
PO-ECP GEN 60 3
|
||||
4 ----- f-ul potential -----
|
||||
17.42829500 2 5.01327000
|
||||
23.38035300 2 4.98464000
|
||||
0.16339200 2 1.32676000
|
||||
0.32456600 2 1.52875800
|
||||
6 ----- s-f potential -----
|
||||
283.24470600 2 13.27722700
|
||||
62.39646100 2 8.39951800
|
||||
-17.42829500 2 5.01327000
|
||||
-23.38035300 2 4.98464000
|
||||
-0.16339200 2 1.32676000
|
||||
-0.32456600 2 1.52875800
|
||||
8 ----- p-f potential -----
|
||||
71.99171600 2 10.66568200
|
||||
143.97187100 2 9.28375300
|
||||
4.94961500 2 6.87274900
|
||||
9.74049900 2 6.32615000
|
||||
-17.42829500 2 5.01327000
|
||||
-23.38035300 2 4.98464000
|
||||
-0.16339200 2 1.32676000
|
||||
-0.32456600 2 1.52875800
|
||||
8 ----- d-f potential -----
|
||||
36.37838300 2 8.21486600
|
||||
54.56271500 2 8.00869600
|
||||
9.88949900 2 5.05522700
|
||||
14.69387700 2 4.78255300
|
||||
-17.42829500 2 5.01327000
|
||||
-23.38035300 2 4.98464000
|
||||
-0.16339200 2 1.32676000
|
||||
-0.32456600 2 1.52875800
|
||||
AT-ECP GEN 60 3
|
||||
4 ----- f-ul potential -----
|
||||
19.87019800 2 5.81216300
|
||||
26.41645200 2 5.75371500
|
||||
0.99497000 2 2.51347200
|
||||
1.49070100 2 2.53626100
|
||||
7 ----- s-f potential -----
|
||||
49.95715800 2 30.20083200
|
||||
283.21037100 2 13.61230600
|
||||
62.28105200 2 8.52934000
|
||||
-19.87019800 2 5.81216300
|
||||
-26.41645200 2 5.75371500
|
||||
-0.99497000 2 2.51347200
|
||||
-1.49070100 2 2.53626100
|
||||
8 ----- p-f potential -----
|
||||
71.98237100 2 10.85406500
|
||||
143.90353200 2 9.46822900
|
||||
4.87175900 2 7.03111400
|
||||
8.98305900 2 6.14385800
|
||||
-19.87019800 2 5.81216300
|
||||
-26.41645200 2 5.75371500
|
||||
-0.99497000 2 2.51347200
|
||||
-1.49070100 2 2.53626100
|
||||
8 ----- d-f potential -----
|
||||
36.36323700 2 8.31351500
|
||||
54.54897000 2 7.99896500
|
||||
9.77628500 2 5.17996600
|
||||
14.26475500 2 4.94222600
|
||||
-19.87019800 2 5.81216300
|
||||
-26.41645200 2 5.75371500
|
||||
-0.99497000 2 2.51347200
|
||||
-1.49070100 2 2.53626100
|
||||
RN-ECP GEN 60 3
|
||||
4 ----- f-ul potential -----
|
||||
21.79729000 2 6.34857100
|
||||
28.94680500 2 6.29594900
|
||||
1.44736500 2 2.88211800
|
||||
2.17796400 2 2.90804800
|
||||
7 ----- s-f potential -----
|
||||
49.96555100 2 30.15124200
|
||||
283.07000000 2 14.52124100
|
||||
62.00287000 2 8.05203800
|
||||
-21.79729000 2 6.34857100
|
||||
-28.94680500 2 6.29594900
|
||||
-1.44736500 2 2.88211800
|
||||
-2.17796400 2 2.90804800
|
||||
8 ----- p-f potential -----
|
||||
71.96911900 2 11.00994200
|
||||
143.86055900 2 9.61762500
|
||||
4.71476100 2 7.33600800
|
||||
9.01306500 2 6.40625300
|
||||
-21.79729000 2 6.34857100
|
||||
-28.94680500 2 6.29594900
|
||||
-1.44736500 2 2.88211800
|
||||
-2.17796400 2 2.90804800
|
||||
8 ----- d-f potential -----
|
||||
36.36836500 2 8.36922000
|
||||
54.55176100 2 8.11697500
|
||||
9.63448700 2 5.35365600
|
||||
14.38790200 2 5.09721200
|
||||
-21.79729000 2 6.34857100
|
||||
-28.94680500 2 6.29594900
|
||||
-1.44736500 2 2.88211800
|
||||
-2.17796400 2 2.90804800
|
||||
$END
|
||||
2
external/ezfio
vendored
2
external/ezfio
vendored
@ -1 +1 @@
|
||||
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
|
||||
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3
|
||||
@ -38,9 +38,8 @@ def comp_path(path):
|
||||
|
||||
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
|
||||
|
||||
LIB = " -lz -ltrexio"
|
||||
LIB = " -lz"
|
||||
EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a")
|
||||
ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl"
|
||||
ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja")
|
||||
ROOT_BUILD_NINJA_EXP = join(QP_ROOT, "config", "build.ninja")
|
||||
ROOT_BUILD_NINJA_EXP_tmp = join(QP_ROOT, "config", "build.ninja.tmp")
|
||||
@ -118,7 +117,7 @@ def ninja_create_env_variable(pwd_config_file):
|
||||
lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
|
||||
lib_usr = get_compilation_option(pwd_config_file, "LIB")
|
||||
|
||||
str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr])
|
||||
str_lib = " ".join([lib_lapack, EZFIO_LIB, LIB, lib_usr])
|
||||
|
||||
# Read all LIB files in modules
|
||||
for directory in [real_join(QP_SRC, m) for m in sorted(os.listdir(QP_SRC))]:
|
||||
|
||||
@ -829,4 +829,8 @@ if __name__ == "__main__":
|
||||
# _|
|
||||
|
||||
for (m, dict_ezfio_cfg) in l_dict_ezfio_cfg:
|
||||
if dict_ezfio_cfg == {}:
|
||||
print("Error: Empty EZFIO.cfg in ", arguments["--path_module"])
|
||||
sys.exit(-1)
|
||||
code_generation(arguments, dict_ezfio_cfg, m)
|
||||
|
||||
|
||||
69
scripts/import_champ_jastrow.py
Executable file
69
scripts/import_champ_jastrow.py
Executable file
@ -0,0 +1,69 @@
|
||||
#!/usr/bin/env python3
|
||||
|
||||
conv = [ 0, 0, 2 , 6 , 13 , 23 , 37 , 55 , 78 , 106 , 140 ]
|
||||
|
||||
|
||||
def import_jastrow(jastrow_filename):
|
||||
with open(jastrow_filename,'r') as jastrow_file:
|
||||
lines = [ line.strip() for line in jastrow_file.readlines() ]
|
||||
lines = [ line for line in lines if line != "" ]
|
||||
start = 0
|
||||
end = len(lines)
|
||||
for i,line in enumerate(lines):
|
||||
if line.startswith("jastrow_parameter"):
|
||||
start = i
|
||||
elif line.startswith("end"):
|
||||
end = i
|
||||
lines = lines[start:end]
|
||||
type_num = (len(lines)-4)//2
|
||||
nord_a,nord_b,nord_c = [ int(i) for i in lines[1].split()[:3] ]
|
||||
scale_k = float(lines[2].split()[0])
|
||||
vec_a = []
|
||||
for j in range(type_num):
|
||||
vec_a += [ float(i) for i in lines[3+j].split()[:nord_a+1] ]
|
||||
vec_b = [ float(i) for i in lines[3+type_num].split()[:nord_b+1] ]
|
||||
vec_c = []
|
||||
for j in range(type_num):
|
||||
vec_c += [ float(i) for i in lines[4+type_num+j].split()[:conv[nord_c]] ]
|
||||
|
||||
return {
|
||||
'type_num' : type_num,
|
||||
'scale_k' : scale_k,
|
||||
'nord_a' : nord_a,
|
||||
'nord_b' : nord_b,
|
||||
'nord_c' : nord_c,
|
||||
'vec_a' : vec_a,
|
||||
'vec_b' : vec_b,
|
||||
'vec_c' : vec_c,
|
||||
}
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
import sys
|
||||
from ezfio import ezfio
|
||||
ezfio.set_file(sys.argv[1])
|
||||
jastrow_file = sys.argv[2]
|
||||
jastrow = import_jastrow(jastrow_file)
|
||||
print (jastrow)
|
||||
ezfio.set_jastrow_jast_type("Qmckl")
|
||||
ezfio.set_jastrow_jast_qmckl_type_nucl_num(jastrow['type_num'])
|
||||
charges = ezfio.get_nuclei_nucl_charge()
|
||||
types = {}
|
||||
k = 1
|
||||
for c in charges:
|
||||
if c not in types:
|
||||
types[c] = k
|
||||
k += 1
|
||||
type_nucl_vector = [types[c] for c in charges]
|
||||
print(type_nucl_vector)
|
||||
ezfio.set_jastrow_jast_qmckl_type_nucl_vector(type_nucl_vector)
|
||||
ezfio.set_jastrow_jast_qmckl_rescale_ee(jastrow['scale_k'])
|
||||
ezfio.set_jastrow_jast_qmckl_rescale_en([jastrow['scale_k'] for i in type_nucl_vector])
|
||||
ezfio.set_jastrow_jast_qmckl_aord_num(jastrow['nord_a'])
|
||||
ezfio.set_jastrow_jast_qmckl_bord_num(jastrow['nord_b'])
|
||||
ezfio.set_jastrow_jast_qmckl_cord_num(jastrow['nord_c'])
|
||||
ezfio.set_jastrow_jast_qmckl_c_vector_size(len(jastrow['vec_c']))
|
||||
ezfio.set_jastrow_jast_qmckl_a_vector(jastrow['vec_a'])
|
||||
ezfio.set_jastrow_jast_qmckl_b_vector(jastrow['vec_b'])
|
||||
ezfio.set_jastrow_jast_qmckl_c_vector(jastrow['vec_c'])
|
||||
|
||||
@ -115,9 +115,7 @@ def get_l_module_descendant(d_child, l_module):
|
||||
except KeyError:
|
||||
print("Error: ", file=sys.stderr)
|
||||
print("`{0}` is not a submodule".format(module), file=sys.stderr)
|
||||
print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
|
||||
# pass
|
||||
sys.exit(1)
|
||||
raise
|
||||
|
||||
return list(set(l))
|
||||
|
||||
|
||||
@ -38,6 +38,15 @@ else:
|
||||
QP_ROOT + "/install",
|
||||
QP_ROOT + "/scripts"] + sys.path
|
||||
|
||||
def uint64_to_int64(u):
|
||||
# Check if the most significant bit is set
|
||||
if u & (1 << 63):
|
||||
# Calculate the two's complement
|
||||
result = -int(np.bitwise_not(np.uint64(u))+1)
|
||||
else:
|
||||
# The number is already positive
|
||||
result = u
|
||||
return result
|
||||
|
||||
def generate_xyz(l):
|
||||
|
||||
@ -454,19 +463,40 @@ def write_ezfio(trexio_filename, filename):
|
||||
else:
|
||||
print("None")
|
||||
|
||||
print("Determinant\t\t...\t", end=' ')
|
||||
print("Determinant\t...\t", end=' ')
|
||||
alpha = [ i for i in range(num_alpha) ]
|
||||
beta = [ i for i in range(num_beta) ]
|
||||
if trexio.has_mo_spin(trexio_file):
|
||||
spin = trexio.read_mo_spin(trexio_file)
|
||||
if max(spin) == 1:
|
||||
beta = [ i for i in range(mo_num) if spin[i] == 1 ]
|
||||
alpha = [ i for i in range(len(spin)) if spin[i] == 0 ]
|
||||
alpha = [ alpha[i] for i in range(num_alpha) ]
|
||||
beta = [ i for i in range(len(spin)) if spin[i] == 1 ]
|
||||
beta = [ beta[i] for i in range(num_beta) ]
|
||||
print("Warning -- UHF orbitals --", end=' ')
|
||||
alpha_s = ['0']*mo_num
|
||||
beta_s = ['0']*mo_num
|
||||
for i in alpha:
|
||||
alpha_s[i] = '1'
|
||||
for i in beta:
|
||||
beta_s[i] = '1'
|
||||
alpha_s = ''.join(alpha_s)[::-1]
|
||||
beta_s = ''.join(beta_s)[::-1]
|
||||
def conv(i):
|
||||
try:
|
||||
result = np.int64(i)
|
||||
except:
|
||||
result = np.int64(i-2**63-1)
|
||||
return result
|
||||
|
||||
alpha = qp_bitmasks.BitMask(alpha)
|
||||
beta = qp_bitmasks.BitMask(beta )
|
||||
print(alpha)
|
||||
print(beta)
|
||||
alpha = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(alpha_s) ][::-1]
|
||||
beta = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(beta_s ) ][::-1]
|
||||
ezfio.set_determinants_bit_kind(8)
|
||||
ezfio.set_determinants_n_int(1+mo_num//64)
|
||||
ezfio.set_determinants_n_det(1)
|
||||
ezfio.set_determinants_n_states(1)
|
||||
ezfio.set_determinants_psi_det(alpha+beta)
|
||||
ezfio.set_determinants_psi_coef([[1.0]])
|
||||
print("OK")
|
||||
|
||||
|
||||
|
||||
@ -52,7 +52,7 @@
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
|
||||
!$OMP overlap_y, overlap_z, overlap, &
|
||||
!$OMP alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, &
|
||||
!$OMP alpha, beta, n, l, i,j,c,d_a_2,d_2,deriv_tmp, &
|
||||
!$OMP overlap_x0,overlap_y0,overlap_z0) &
|
||||
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
|
||||
!$OMP ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
ao_two_e_erf_ints
|
||||
ao_two_e_ints
|
||||
mo_one_e_ints
|
||||
ao_many_one_e_ints
|
||||
dft_utils_in_r
|
||||
|
||||
@ -1,13 +0,0 @@
|
||||
[io_ao_two_e_integrals_erf]
|
||||
type: Disk_access
|
||||
doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[mu_erf]
|
||||
type: double precision
|
||||
doc: cutting of the interaction in the range separated model
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.5
|
||||
ezfio_name: mu_erf
|
||||
|
||||
@ -1 +0,0 @@
|
||||
ao_two_e_ints
|
||||
@ -1,19 +0,0 @@
|
||||
======================
|
||||
ao_two_e_erf_ints
|
||||
======================
|
||||
|
||||
Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
|
||||
As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`utils/map_module.f90`.
|
||||
|
||||
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
|
||||
|
||||
To fetch an |AO| integral, use the
|
||||
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
|
||||
|
||||
|
||||
The conventions are:
|
||||
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
|
||||
|
||||
|
||||
|
||||
@ -35,3 +35,15 @@ type: logical
|
||||
doc: Perform Cholesky decomposition of AO integrals
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[io_ao_two_e_integrals_erf]
|
||||
type: Disk_access
|
||||
doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[use_only_lr]
|
||||
type: logical
|
||||
doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
|
||||
interface: ezfio, provider, ocaml
|
||||
default: False
|
||||
|
||||
@ -1,3 +1,4 @@
|
||||
hamiltonian
|
||||
ao_one_e_ints
|
||||
pseudo
|
||||
bitmask
|
||||
|
||||
@ -90,7 +90,7 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_in_map ]
|
||||
if (write_ao_two_e_integrals_erf) then
|
||||
call ezfio_set_work_empty(.False.)
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
|
||||
call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf("Read")
|
||||
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read')
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
@ -4,7 +4,7 @@ subroutine save_erf_two_e_integrals_ao
|
||||
PROVIDE ao_two_e_integrals_erf_in_map
|
||||
call ezfio_set_work_empty(.False.)
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
|
||||
call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf('Read')
|
||||
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read')
|
||||
end
|
||||
|
||||
subroutine save_erf_two_e_ints_ao_into_ints_ao
|
||||
@ -21,9 +21,9 @@ double precision function ao_two_e_integral(i, j, k, l)
|
||||
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
|
||||
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
|
||||
|
||||
double precision :: ao_two_e_integral_schwartz_accel
|
||||
|
||||
double precision :: ao_two_e_integral_cosgtos
|
||||
double precision, external :: ao_two_e_integral_erf
|
||||
double precision, external :: ao_two_e_integral_cosgtos
|
||||
double precision, external :: ao_two_e_integral_schwartz_accel
|
||||
|
||||
|
||||
if(use_cosgtos) then
|
||||
@ -31,13 +31,15 @@ double precision function ao_two_e_integral(i, j, k, l)
|
||||
|
||||
ao_two_e_integral = ao_two_e_integral_cosgtos(i, j, k, l)
|
||||
|
||||
else
|
||||
else if (use_only_lr) then
|
||||
|
||||
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
|
||||
ao_two_e_integral = ao_two_e_integral_erf(i, j, k, l)
|
||||
|
||||
else if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
|
||||
|
||||
ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
|
||||
|
||||
else
|
||||
else
|
||||
|
||||
dim1 = n_pt_max_integrals
|
||||
|
||||
@ -117,8 +119,6 @@ double precision function ao_two_e_integral(i, j, k, l)
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
@ -10,8 +10,8 @@ function run() {
|
||||
qp set perturbation do_pt2 False
|
||||
qp set determinants n_det_max 8000
|
||||
qp set determinants n_states 1
|
||||
qp set davidson threshold_davidson 1.e-10
|
||||
qp set davidson n_states_diag 8
|
||||
qp set davidson_keywords threshold_davidson 1.e-10
|
||||
qp set davidson_keywords n_states_diag 8
|
||||
qp run fci
|
||||
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
|
||||
eq $energy1 $1 $thresh
|
||||
|
||||
@ -18,12 +18,13 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
three_e_3_idx_direct_bi_ort = 0.d0
|
||||
print *, ' Providing the three_e_3_idx_direct_bi_ort ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
@ -79,6 +80,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,m,integral) &
|
||||
@ -135,6 +137,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,m,integral) &
|
||||
@ -191,6 +194,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,m,integral) &
|
||||
@ -247,6 +251,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,m,integral) &
|
||||
@ -303,6 +308,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,m,integral) &
|
||||
@ -349,6 +355,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,m,integral) &
|
||||
|
||||
@ -17,10 +17,10 @@
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
|
||||
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
|
||||
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
|
||||
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
|
||||
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
|
||||
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
|
||||
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -74,8 +74,8 @@
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2, tmp_2d, tmp1, tmp2) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
|
||||
!$OMP PRIVATE (k, i, j, m, n, ipoint, tmp_loc_1, tmp_loc_2, tmp_2d, tmp1, tmp2) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp_aux_1, tmp_aux_2, &
|
||||
@ -125,17 +125,17 @@
|
||||
|
||||
do n = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
|
||||
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
|
||||
tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
|
||||
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2
|
||||
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2
|
||||
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2
|
||||
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n)
|
||||
|
||||
|
||||
tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n)
|
||||
tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n)
|
||||
tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n)
|
||||
@ -225,7 +225,7 @@
|
||||
print *, ' wall time for three_e_4_idx_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
@ -29,6 +29,9 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
|
||||
|
||||
!provide x_W_ki_bi_ortho_erf_rk
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
provide int2_grad1_u12_ao_transp final_grid_points int2_grad1_u12_bimo_t
|
||||
provide mo_l_coef mo_r_coef mos_l_in_r_array_transp mos_r_in_r_array_transp n_points_final_grid
|
||||
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
|
||||
@ -9,8 +9,8 @@ function run_stoch() {
|
||||
test_exe casscf || skip
|
||||
qp set perturbation do_pt2 True
|
||||
qp set determinants n_det_max $3
|
||||
qp set davidson threshold_davidson 1.e-10
|
||||
qp set davidson n_states_diag 4
|
||||
qp set davidson_keywords threshold_davidson 1.e-10
|
||||
qp set davidson_keywords n_states_diag 4
|
||||
qp run casscf | tee casscf.out
|
||||
energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
|
||||
eq $energy1 $1 $thresh
|
||||
|
||||
@ -73,3 +73,9 @@ type: logical
|
||||
doc: If |true|, the pt2_max value in the CIPSI iterations will automatically adapt, otherwise it is fixed at the value given in the EZFIO folder
|
||||
interface: ezfio,provider,ocaml
|
||||
default: True
|
||||
|
||||
[small_active_space]
|
||||
type: logical
|
||||
doc: If |true|, the pt2_max value in the CIPSI is set to 10-10 and will not change
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
@ -3,3 +3,45 @@ casscf
|
||||
======
|
||||
|
||||
|CASSCF| program with the CIPSI algorithm.
|
||||
|
||||
Example of inputs
|
||||
-----------------
|
||||
|
||||
a) Small active space : standard CASSCF
|
||||
---------------------------------------
|
||||
Let's do O2 (triplet) in aug-cc-pvdz with the following geometry (xyz format, Bohr units)
|
||||
3
|
||||
|
||||
O 0.0000000000 0.0000000000 -1.1408000000
|
||||
O 0.0000000000 0.0000000000 1.1408000000
|
||||
|
||||
# Create the ezfio folder
|
||||
qp create_ezfio -b aug-cc-pvdz O2.xyz -m 3 -a -o O2_avdz
|
||||
|
||||
# Start with an ROHF guess
|
||||
qp run scf | tee ${EZFIO_FILE}.rohf.out
|
||||
|
||||
# Get the ROHF energy for check
|
||||
qp get hartree_fock energy # should be -149.4684509
|
||||
|
||||
# Define the full valence active space: the two 1s are doubly occupied, the other 8 valence orbitals are active
|
||||
# CASSCF(12e,10orb)
|
||||
qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
|
||||
|
||||
# Specify that you want an near exact CASSCF, i.e. the CIPSI selection will stop at pt2_max = 10^-10
|
||||
qp set casscf_cipsi small_active_space True
|
||||
# RUN THE CASSCF
|
||||
qp run casscf | tee ${EZFIO_FILE}.casscf.out
|
||||
# you should find around -149.7243542
|
||||
|
||||
|
||||
b) Large active space : Exploit the selected CI in the active space
|
||||
-------------------------------------------------------------------
|
||||
#Let us start from the small active space calculation orbitals and add another 10 virtuals: CASSCF(12e,20orb)
|
||||
qp set_mo_class -c "[1-2]" -a "[3-20]" -v "[21-46]"
|
||||
# As this active space is larger, you unset the small_active_space feature
|
||||
qp set casscf_cipsi small_active_space False
|
||||
# As it is a large active space, the energy convergence thereshold is set to be 0.0001
|
||||
qp run casscf | tee ${EZFIO_FILE}.casscf_large.out
|
||||
# you should find around -149.9046
|
||||
|
||||
|
||||
@ -8,17 +8,23 @@ program casscf
|
||||
! touch no_vvvv_integrals
|
||||
n_det_max_full = 500
|
||||
touch n_det_max_full
|
||||
pt2_relative_error = 0.04
|
||||
if(small_active_space)then
|
||||
pt2_relative_error = 0.00001
|
||||
else
|
||||
thresh_scf = 1.d-4
|
||||
pt2_relative_error = 0.04
|
||||
endif
|
||||
touch pt2_relative_error
|
||||
! call run_stochastic_cipsi
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E
|
||||
double precision :: energy_old, energy, pt2_max_before,delta_E
|
||||
logical :: converged,state_following_casscf_cipsi_save
|
||||
integer :: iteration
|
||||
integer :: iteration,istate
|
||||
double precision, allocatable :: E_PT2(:), PT2(:), Ev(:), ept2_before(:)
|
||||
allocate(E_PT2(N_states), PT2(N_states), Ev(N_states), ept2_before(N_states))
|
||||
converged = .False.
|
||||
|
||||
energy = 0.d0
|
||||
@ -28,13 +34,20 @@ subroutine run
|
||||
state_following_casscf = .True.
|
||||
touch state_following_casscf
|
||||
ept2_before = 0.d0
|
||||
if(adaptive_pt2_max)then
|
||||
pt2_max = 0.005
|
||||
if(small_active_space)then
|
||||
pt2_max = 1.d-10
|
||||
SOFT_TOUCH pt2_max
|
||||
else
|
||||
if(adaptive_pt2_max)then
|
||||
pt2_max = 0.005
|
||||
SOFT_TOUCH pt2_max
|
||||
endif
|
||||
endif
|
||||
do while (.not.converged)
|
||||
print*,'pt2_max = ',pt2_max
|
||||
call run_stochastic_cipsi
|
||||
call run_stochastic_cipsi(Ev,PT2)
|
||||
print*,'Ev,PT2',Ev(1),PT2(1)
|
||||
E_PT2(1:N_states) = Ev(1:N_states) + PT2(1:N_states)
|
||||
energy_old = energy
|
||||
energy = eone+etwo+ecore
|
||||
pt2_max_before = pt2_max
|
||||
@ -42,15 +55,13 @@ subroutine run
|
||||
call write_time(6)
|
||||
call write_int(6,iteration,'CAS-SCF iteration = ')
|
||||
call write_double(6,energy,'CAS-SCF energy = ')
|
||||
if(n_states == 1)then
|
||||
double precision :: E_PT2, PT2
|
||||
call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
|
||||
call ezfio_get_casscf_cipsi_energy(PT2)
|
||||
PT2 -= E_PT2
|
||||
call write_double(6,E_PT2,'E + PT2 energy = ')
|
||||
call write_double(6,PT2,' PT2 = ')
|
||||
! if(n_states == 1)then
|
||||
! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
|
||||
! call ezfio_get_casscf_cipsi_energy(PT2)
|
||||
call write_double(6,E_PT2(1:N_states),'E + PT2 energy = ')
|
||||
call write_double(6,PT2(1:N_states),' PT2 = ')
|
||||
call write_double(6,pt2_max,' PT2_MAX = ')
|
||||
endif
|
||||
! endif
|
||||
|
||||
print*,''
|
||||
call write_double(6,norm_grad_vec2,'Norm of gradients = ')
|
||||
@ -65,15 +76,20 @@ subroutine run
|
||||
else if (criterion_casscf == "gradients")then
|
||||
converged = norm_grad_vec2 < thresh_scf
|
||||
else if (criterion_casscf == "e_pt2")then
|
||||
delta_E = dabs(E_PT2 - ept2_before)
|
||||
delta_E = 0.d0
|
||||
do istate = 1, N_states
|
||||
delta_E += dabs(E_PT2(istate) - ept2_before(istate))
|
||||
enddo
|
||||
converged = dabs(delta_E) < thresh_casscf
|
||||
endif
|
||||
ept2_before = E_PT2
|
||||
if(adaptive_pt2_max)then
|
||||
pt2_max = dabs(energy_improvement / (pt2_relative_error))
|
||||
pt2_max = min(pt2_max, pt2_max_before)
|
||||
if(n_act_orb.ge.n_big_act_orb)then
|
||||
pt2_max = max(pt2_max,pt2_min_casscf)
|
||||
if(.not.small_active_space)then
|
||||
if(adaptive_pt2_max)then
|
||||
pt2_max = dabs(energy_improvement / (pt2_relative_error))
|
||||
pt2_max = min(pt2_max, pt2_max_before)
|
||||
if(n_act_orb.ge.n_big_act_orb)then
|
||||
pt2_max = max(pt2_max,pt2_min_casscf)
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
print*,''
|
||||
@ -94,8 +110,10 @@ subroutine run
|
||||
read_wf = .True.
|
||||
call clear_mo_map
|
||||
SOFT_TOUCH mo_coef N_det psi_det psi_coef
|
||||
if(adaptive_pt2_max)then
|
||||
SOFT_TOUCH pt2_max
|
||||
if(.not.small_active_space)then
|
||||
if(adaptive_pt2_max)then
|
||||
SOFT_TOUCH pt2_max
|
||||
endif
|
||||
endif
|
||||
if(iteration .gt. 3)then
|
||||
state_following_casscf = state_following_casscf_cipsi_save
|
||||
@ -104,6 +122,25 @@ subroutine run
|
||||
endif
|
||||
|
||||
enddo
|
||||
integer :: i
|
||||
print*,'Converged CASSCF '
|
||||
print*,'--------------------------'
|
||||
write(6,*) ' occupation numbers of orbitals '
|
||||
do i=1,mo_num
|
||||
write(6,*) i,occnum(i)
|
||||
end do
|
||||
print*,'--------------'
|
||||
!
|
||||
! write(6,*)
|
||||
! write(6,*) ' the diagonal of the inactive effective Fock matrix '
|
||||
! write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
|
||||
! write(6,*)
|
||||
print*,'Fock MCSCF'
|
||||
do i = 1, mo_num
|
||||
write(*,*)i,mcscf_fock_diag_mo(i)
|
||||
! write(*,*)mcscf_fock_alpha_mo(i,i)
|
||||
enddo
|
||||
|
||||
|
||||
end
|
||||
|
||||
|
||||
@ -17,6 +17,35 @@ BEGIN_PROVIDER [real*8, D0tu, (n_act_orb,n_act_orb) ]
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, D0tu_alpha_ao, (ao_num, ao_num)]
|
||||
&BEGIN_PROVIDER [double precision, D0tu_beta_ao, (ao_num, ao_num)]
|
||||
implicit none
|
||||
integer :: i,ii,j,u,t,uu,tt
|
||||
double precision, allocatable :: D0_tmp_alpha(:,:),D0_tmp_beta(:,:)
|
||||
allocate(D0_tmp_alpha(mo_num, mo_num),D0_tmp_beta(mo_num, mo_num))
|
||||
D0_tmp_beta = 0.d0
|
||||
D0_tmp_alpha = 0.d0
|
||||
do i = 1, n_core_inact_orb
|
||||
ii = list_core_inact(i)
|
||||
D0_tmp_alpha(ii,ii) = 1.d0
|
||||
D0_tmp_beta(ii,ii) = 1.d0
|
||||
enddo
|
||||
print*,'Diagonal elements of the 1RDM in the active space'
|
||||
do u=1,n_act_orb
|
||||
uu = list_act(u)
|
||||
print*,uu,one_e_dm_mo_alpha_average(uu,uu),one_e_dm_mo_beta_average(uu,uu)
|
||||
do t=1,n_act_orb
|
||||
tt = list_act(t)
|
||||
D0_tmp_alpha(tt,uu) = one_e_dm_mo_alpha_average(tt,uu)
|
||||
D0_tmp_beta(tt,uu) = one_e_dm_mo_beta_average(tt,uu)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call mo_to_ao_no_overlap(D0_tmp_alpha,mo_num,D0tu_alpha_ao,ao_num)
|
||||
call mo_to_ao_no_overlap(D0_tmp_beta,mo_num,D0tu_beta_ao,ao_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
|
||||
BEGIN_DOC
|
||||
! The second-order density matrix in the basis of the starting MOs ONLY IN THE RANGE OF ACTIVE MOS
|
||||
|
||||
@ -77,4 +77,119 @@ BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mcscf_fock_alpha_ao, (ao_num, ao_num)]
|
||||
&BEGIN_PROVIDER [ double precision, mcscf_fock_beta_ao, (ao_num, ao_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! mcscf_fock_alpha_ao are set to usual Fock like operator but computed with the MCSCF densities on the AO basis
|
||||
END_DOC
|
||||
SCF_density_matrix_ao_alpha = D0tu_alpha_ao
|
||||
SCF_density_matrix_ao_beta = D0tu_beta_ao
|
||||
soft_touch SCF_density_matrix_ao_alpha SCF_density_matrix_ao_beta
|
||||
mcscf_fock_beta_ao = fock_matrix_ao_beta
|
||||
mcscf_fock_alpha_ao = fock_matrix_ao_alpha
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mcscf_fock_alpha_mo, (mo_num, mo_num)]
|
||||
&BEGIN_PROVIDER [ double precision, mcscf_fock_beta_mo, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Mo_mcscf_fock_alpha are set to usual Fock like operator but computed with the MCSCF densities on the MO basis
|
||||
END_DOC
|
||||
|
||||
call ao_to_mo(mcscf_fock_alpha_ao,ao_num,mcscf_fock_alpha_mo,mo_num)
|
||||
call ao_to_mo(mcscf_fock_beta_ao,ao_num,mcscf_fock_beta_mo,mo_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mcscf_fock_mo, (mo_num,mo_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mcscf_fock_diag_mo, (mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! MCSF Fock matrix on the MO basis.
|
||||
! For open shells, the ROHF Fock Matrix is ::
|
||||
!
|
||||
! | Rcc | F^b | Fcv |
|
||||
! |-----------------------|
|
||||
! | F^b | Roo | F^a |
|
||||
! |-----------------------|
|
||||
! | Fcv | F^a | Rvv |
|
||||
!
|
||||
! C: Core, O: Open, V: Virtual
|
||||
!
|
||||
! Rcc = Acc Fcc^a + Bcc Fcc^b
|
||||
! Roo = Aoo Foo^a + Boo Foo^b
|
||||
! Rvv = Avv Fvv^a + Bvv Fvv^b
|
||||
! Fcv = (F^a + F^b)/2
|
||||
!
|
||||
! F^a: Fock matrix alpha (MO), F^b: Fock matrix beta (MO)
|
||||
! A,B: Coupling parameters
|
||||
!
|
||||
! J. Chem. Phys. 133, 141102 (2010), https://doi.org/10.1063/1.3503173
|
||||
! Coupling parameters from J. Chem. Phys. 125, 204110 (2006); https://doi.org/10.1063/1.2393223.
|
||||
! cc oo vv
|
||||
! A -0.5 0.5 1.5
|
||||
! B 1.5 0.5 -0.5
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,n
|
||||
if (elec_alpha_num == elec_beta_num) then
|
||||
mcscf_fock_mo = mcscf_fock_alpha_mo
|
||||
else
|
||||
! Core
|
||||
do j = 1, elec_beta_num
|
||||
! Core
|
||||
do i = 1, elec_beta_num
|
||||
mcscf_fock_mo(i,j) = - 0.5d0 * mcscf_fock_alpha_mo(i,j) &
|
||||
+ 1.5d0 * mcscf_fock_beta_mo(i,j)
|
||||
enddo
|
||||
! Open
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
mcscf_fock_mo(i,j) = mcscf_fock_beta_mo(i,j)
|
||||
enddo
|
||||
! Virtual
|
||||
do i = elec_alpha_num+1, mo_num
|
||||
mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) &
|
||||
+ 0.5d0 * mcscf_fock_beta_mo(i,j)
|
||||
enddo
|
||||
enddo
|
||||
! Open
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
! Core
|
||||
do i = 1, elec_beta_num
|
||||
mcscf_fock_mo(i,j) = mcscf_fock_beta_mo(i,j)
|
||||
enddo
|
||||
! Open
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) &
|
||||
+ 0.5d0 * mcscf_fock_beta_mo(i,j)
|
||||
enddo
|
||||
! Virtual
|
||||
do i = elec_alpha_num+1, mo_num
|
||||
mcscf_fock_mo(i,j) = mcscf_fock_alpha_mo(i,j)
|
||||
enddo
|
||||
enddo
|
||||
! Virtual
|
||||
do j = elec_alpha_num+1, mo_num
|
||||
! Core
|
||||
do i = 1, elec_beta_num
|
||||
mcscf_fock_mo(i,j) = 0.5d0 * mcscf_fock_alpha_mo(i,j) &
|
||||
+ 0.5d0 * mcscf_fock_beta_mo(i,j)
|
||||
enddo
|
||||
! Open
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
mcscf_fock_mo(i,j) = mcscf_fock_alpha_mo(i,j)
|
||||
enddo
|
||||
! Virtual
|
||||
do i = elec_alpha_num+1, mo_num
|
||||
mcscf_fock_mo(i,j) = 1.5d0 * mcscf_fock_alpha_mo(i,j) &
|
||||
- 0.5d0 * mcscf_fock_beta_mo(i,j)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
do i = 1, mo_num
|
||||
mcscf_fock_diag_mo(i) = mcscf_fock_mo(i,i)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,10 +1,11 @@
|
||||
subroutine run_stochastic_cipsi
|
||||
subroutine run_stochastic_cipsi(Ev,PT2)
|
||||
use selection_types
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Selected Full Configuration Interaction with Stochastic selection and PT2.
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
double precision, intent(out) :: Ev(N_states), PT2(N_states)
|
||||
double precision, allocatable :: zeros(:)
|
||||
integer :: to_select
|
||||
type(pt2_type) :: pt2_data, pt2_data_err
|
||||
@ -79,12 +80,14 @@ subroutine run_stochastic_cipsi
|
||||
to_select = max(N_states_diag, to_select)
|
||||
|
||||
|
||||
Ev(1:N_states) = psi_energy_with_nucl_rep(1:N_states)
|
||||
call pt2_dealloc(pt2_data)
|
||||
call pt2_dealloc(pt2_data_err)
|
||||
call pt2_alloc(pt2_data, N_states)
|
||||
call pt2_alloc(pt2_data_err, N_states)
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,pt2_data_err,relative_error,to_select) ! Stochastic PT2 and selection
|
||||
|
||||
PT2(1:N_states) = pt2_data % pt2(1:N_states)
|
||||
correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
|
||||
(psi_energy_with_nucl_rep(1) + pt2_data % rpt2(1) - hf_energy_ref)
|
||||
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
|
||||
|
||||
@ -9,7 +9,7 @@ function run() {
|
||||
qp set_file $1
|
||||
qp edit --check
|
||||
qp set determinants n_states 3
|
||||
qp set davidson threshold_davidson 1.e-12
|
||||
qp set davidson_keywords threshold_davidson 1.e-12
|
||||
qp set mo_two_e_ints io_mo_two_e_integrals Write
|
||||
qp set_frozen_core
|
||||
qp run cis
|
||||
@ -59,7 +59,7 @@ function run() {
|
||||
|
||||
@test "ClO" { # 1.65582s 2.06465s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run clo.ezfio -534.263560525680 -534.256601571199 -534.062020844428
|
||||
run clo.ezfio -534.2635737789097 -534.2566081298855 -534.0620070783308
|
||||
}
|
||||
|
||||
@test "SO" { # 1.9667s 2.91234s
|
||||
@ -69,7 +69,7 @@ function run() {
|
||||
|
||||
@test "OH" { # 2.201s 2.65573s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run oh.ezfio -75.4314648243896 -75.4254639668256 -75.2707675632313
|
||||
run oh.ezfio -75.4314822573358 -75.4254733392003 -75.2707586997333
|
||||
}
|
||||
|
||||
@test "H2O2" { # 2.27079s 3.07875s
|
||||
@ -109,7 +109,7 @@ function run() {
|
||||
|
||||
@test "DHNO" { # 6.42976s 12.9899s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
|
||||
run dhno.ezfio -130.447238897118 -130.357186843611 -130.219626716369
|
||||
}
|
||||
|
||||
@test "CH4" { # 6.4969s 10.9157s
|
||||
@ -129,7 +129,7 @@ function run() {
|
||||
|
||||
@test "[Cu(NH3)4]2+" { # 29.7711s 3.45478m
|
||||
[[ -n ${TRAVIS} ]] && skip
|
||||
run cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
|
||||
run cu_nh3_4_2plus.ezfio -1862.97958844302 -1862.92454785007 -1862.91130869967
|
||||
|
||||
}
|
||||
|
||||
|
||||
@ -8,10 +8,9 @@ function run() {
|
||||
test_exe cisd || skip
|
||||
qp edit --check
|
||||
qp set determinants n_states 2
|
||||
qp set davidson threshold_davidson 1.e-12
|
||||
qp set davidson n_states_diag 24
|
||||
qp run cis
|
||||
qp run cisd
|
||||
qp set davidson_keywords threshold_davidson 1.e-12
|
||||
qp set davidson_keywords n_states_diag 24
|
||||
qp run cisd
|
||||
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
|
||||
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
|
||||
eq $energy1 $1 $thresh
|
||||
@ -19,7 +18,7 @@ function run() {
|
||||
}
|
||||
|
||||
|
||||
@test "B-B" { #
|
||||
@test "B-B" { #
|
||||
qp set_file b2_stretched.ezfio
|
||||
qp set_frozen_core
|
||||
run -49.120607088648597 -49.055152453388231
|
||||
@ -34,7 +33,7 @@ function run() {
|
||||
@test "HBO" { # 4.42968s 19.6099s
|
||||
qp set_file hbo.ezfio
|
||||
qp set_frozen_core
|
||||
run -100.2019254455993 -99.79484127741013
|
||||
run -100.2019254455993 -99.79484127741013
|
||||
}
|
||||
|
||||
@test "HCO" { # 6.6077s 28.6801s
|
||||
@ -46,7 +45,7 @@ function run() {
|
||||
@test "H2O" { # 7.0651s 30.6642s
|
||||
qp set_file h2o.ezfio
|
||||
qp set_frozen_core
|
||||
run -76.22975602077072 -75.80609108747208
|
||||
run -76.22975602077072 -75.80609108747208
|
||||
}
|
||||
|
||||
|
||||
@ -78,7 +77,7 @@ function run() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file oh.ezfio
|
||||
qp set_frozen_core
|
||||
run -75.6087472926588 -75.5370393736601
|
||||
run -75.6088105201621 -75.5370802925698
|
||||
}
|
||||
|
||||
@test "CH4" { # 19.821s 1.38648m
|
||||
@ -105,8 +104,9 @@ function run() {
|
||||
@test "DHNO" { # 24.7077s 1.46487m
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file dhno.ezfio
|
||||
qp set_mo_class --core="[1-7]" --act="[8-64]"
|
||||
run -130.458814562403 -130.356308303681
|
||||
qp set_mo_class --core="[1-7]" --act="[8-64]"
|
||||
run -130.4659881027444 -130.2692384198501
|
||||
# run -130.458814562403 -130.356308303681
|
||||
}
|
||||
|
||||
@test "H3COH" { # 24.7248s 1.85043m
|
||||
@ -120,7 +120,7 @@ function run() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file cu_nh3_4_2plus.ezfio
|
||||
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
|
||||
run -1862.98689579931 -1862.6883044626563
|
||||
run -1862.98310702274 -1862.88506319755
|
||||
|
||||
}
|
||||
|
||||
@ -135,14 +135,14 @@ function run() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file c2h2.ezfio
|
||||
qp set_mo_class --act="[1-30]" --del="[31-36]"
|
||||
run -12.3566731164213 -11.9495394759914
|
||||
run -12.3566731164213 -11.9495394759914
|
||||
}
|
||||
|
||||
@test "ClO" { # 37.6949s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clo.ezfio
|
||||
qp set_frozen_core
|
||||
run -534.5404021326773 -534.3818725793897
|
||||
run -534.540464615019 -534.381904487587
|
||||
}
|
||||
|
||||
@test "F2" { # 45.2078s
|
||||
@ -155,7 +155,7 @@ function run() {
|
||||
@test "SO2" { # 47.6922s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file so2.ezfio
|
||||
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
||||
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
||||
run -41.5746738710350 -41.3800467740750
|
||||
}
|
||||
|
||||
@ -177,7 +177,7 @@ function run() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file n2.ezfio
|
||||
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
|
||||
run -109.275693633982 -108.757794570948
|
||||
run -109.275693633982 -108.757794570948
|
||||
}
|
||||
|
||||
@test "HCN" { # 133.8696s
|
||||
|
||||
@ -286,7 +286,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
|
||||
! Small
|
||||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
h_p(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
! h_p(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
s_(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
@ -340,7 +340,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
exit
|
||||
endif
|
||||
|
||||
do iter=1,itermax-1
|
||||
iter = 0
|
||||
do while (iter < itermax-1)
|
||||
iter += 1
|
||||
! do iter=1,itermax-1
|
||||
|
||||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
@ -430,30 +433,30 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
|
||||
call dgemm('T','N', shift2, shift2, sze, &
|
||||
1.d0, U, size(U,1), W, size(W,1), &
|
||||
0.d0, h, size(h_p,1))
|
||||
0.d0, h, size(h,1))
|
||||
call dgemm('T','N', shift2, shift2, sze, &
|
||||
1.d0, U, size(U,1), U, size(U,1), &
|
||||
0.d0, s_tmp, size(s_tmp,1))
|
||||
|
||||
! Penalty method
|
||||
! --------------
|
||||
|
||||
if (s2_eig) then
|
||||
h_p = s_
|
||||
do k=1,shift2
|
||||
h_p(k,k) = h_p(k,k) - expected_s2
|
||||
enddo
|
||||
if (only_expected_s2) then
|
||||
alpha = 0.1d0
|
||||
h_p = h + alpha*h_p
|
||||
else
|
||||
alpha = 0.0001d0
|
||||
h_p = h + alpha*h_p
|
||||
endif
|
||||
else
|
||||
h_p = h
|
||||
alpha = 0.d0
|
||||
endif
|
||||
! ! Penalty method
|
||||
! ! --------------
|
||||
!
|
||||
! if (s2_eig) then
|
||||
! h_p = s_
|
||||
! do k=1,shift2
|
||||
! h_p(k,k) = h_p(k,k) - expected_s2
|
||||
! enddo
|
||||
! if (only_expected_s2) then
|
||||
! alpha = 0.1d0
|
||||
! h_p = h + alpha*h_p
|
||||
! else
|
||||
! alpha = 0.0001d0
|
||||
! h_p = h + alpha*h_p
|
||||
! endif
|
||||
! else
|
||||
! h_p = h
|
||||
! alpha = 0.d0
|
||||
! endif
|
||||
|
||||
! Diagonalize h_p
|
||||
! ---------------
|
||||
@ -473,8 +476,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
call dsygv(1,'V','U',shift2,y,size(y,1), &
|
||||
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
|
||||
deallocate(work)
|
||||
if (info /= 0) then
|
||||
stop 'DSYGV Diagonalization failed'
|
||||
if (info > 0) then
|
||||
! Numerical errors propagate. We need to reduce the number of iterations
|
||||
itermax = iter-1
|
||||
exit
|
||||
endif
|
||||
|
||||
! Compute Energy for each eigenvector
|
||||
|
||||
@ -493,3 +493,101 @@ subroutine get_occupation_from_dets(istate,occupation)
|
||||
enddo
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [double precision, difference_dm, (mo_num, mo_num, N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! difference_dm(i,j,istate) = dm(i,j,1) - dm(i,j,istate)
|
||||
END_DOC
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
difference_dm(:,:,istate) = one_e_dm_mo_alpha(:,:,1) + one_e_dm_mo_beta(:,:,1) &
|
||||
- (one_e_dm_mo_alpha(:,:,istate) + one_e_dm_mo_beta(:,:,istate))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, difference_dm_eigvect, (mo_num, mo_num, N_states) ]
|
||||
&BEGIN_PROVIDER [double precision, difference_dm_eigval, (mo_num, N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! eigenvalues and eigevenctors of the difference_dm
|
||||
END_DOC
|
||||
integer :: istate,i
|
||||
do istate = 2, N_states
|
||||
call lapack_diag(difference_dm_eigval(1,istate),difference_dm_eigvect(1,1,istate)&
|
||||
,difference_dm(1,1,istate),mo_num,mo_num)
|
||||
print*,'Eigenvalues of difference_dm for state ',istate
|
||||
do i = 1, mo_num
|
||||
print*,i,difference_dm_eigval(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer , n_attachment, (N_states)]
|
||||
&BEGIN_PROVIDER [ integer , n_dettachment, (N_states)]
|
||||
&BEGIN_PROVIDER [ integer , list_attachment, (mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [ integer , list_dettachment, (mo_num,N_states)]
|
||||
implicit none
|
||||
integer :: i,istate
|
||||
integer :: list_attachment_tmp(mo_num)
|
||||
n_attachment = 0
|
||||
n_dettachment = 0
|
||||
do istate = 2, N_states
|
||||
do i = 1, mo_num
|
||||
if(difference_dm_eigval(i,istate).lt.0.d0)then ! dettachment_orbitals
|
||||
n_dettachment(istate) += 1
|
||||
list_dettachment(n_dettachment(istate),istate) = i ! they are already sorted
|
||||
else
|
||||
n_attachment(istate) += 1
|
||||
list_attachment_tmp(n_attachment(istate)) = i ! they are not sorted
|
||||
endif
|
||||
enddo
|
||||
! sorting the attachment
|
||||
do i = 0, n_attachment(istate) - 1
|
||||
list_attachment(i+1,istate) = list_attachment_tmp(n_attachment(istate) - i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, attachment_numbers_sorted, (mo_num, N_states)]
|
||||
&BEGIN_PROVIDER [ double precision, dettachment_numbers_sorted, (mo_num, N_states)]
|
||||
implicit none
|
||||
integer :: i,istate
|
||||
do istate = 2, N_states
|
||||
print*,'dettachment'
|
||||
do i = 1, n_dettachment(istate)
|
||||
dettachment_numbers_sorted(i,istate) = difference_dm_eigval(list_dettachment(i,istate),istate)
|
||||
print*,i,list_dettachment(i,istate),dettachment_numbers_sorted(i,istate)
|
||||
enddo
|
||||
print*,'attachment'
|
||||
do i = 1, n_attachment(istate)
|
||||
attachment_numbers_sorted(i,istate) = difference_dm_eigval(list_attachment(i,istate),istate)
|
||||
print*,i,list_attachment(i,istate),attachment_numbers_sorted(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, attachment_orbitals, (ao_num, mo_num, N_states)]
|
||||
&BEGIN_PROVIDER [ double precision, dettachment_orbitals, (ao_num, mo_num, N_states)]
|
||||
implicit none
|
||||
integer :: i,j,k,istate
|
||||
attachment_orbitals = 0.d0
|
||||
dettachment_orbitals = 0.d0
|
||||
do istate = 2, N_states
|
||||
do i = 1, n_dettachment(istate)
|
||||
do j = 1, mo_num
|
||||
do k = 1, ao_num
|
||||
dettachment_orbitals(k,list_dettachment(i,istate),istate) += mo_coef(k,j) * difference_dm_eigvect(j,list_dettachment(i,istate),istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, n_attachment(istate)
|
||||
do j = 1, mo_num
|
||||
do k = 1, ao_num
|
||||
attachment_orbitals(k,i,istate) += mo_coef(k,j) * difference_dm_eigvect(j,list_attachment(i,istate),istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -26,10 +26,10 @@
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! print*,'electron part for z_dipole = ',z_dipole_moment
|
||||
! print*,'electron part for y_dipole = ',y_dipole_moment
|
||||
! print*,'electron part for x_dipole = ',x_dipole_moment
|
||||
!
|
||||
print*,'electron part for z_dipole = ',z_dipole_moment
|
||||
print*,'electron part for y_dipole = ',y_dipole_moment
|
||||
print*,'electron part for x_dipole = ',x_dipole_moment
|
||||
|
||||
nuclei_part_z = 0.d0
|
||||
nuclei_part_y = 0.d0
|
||||
nuclei_part_x = 0.d0
|
||||
@ -38,10 +38,10 @@
|
||||
nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
|
||||
nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
|
||||
enddo
|
||||
! print*,'nuclei part for z_dipole = ',nuclei_part_z
|
||||
! print*,'nuclei part for y_dipole = ',nuclei_part_y
|
||||
! print*,'nuclei part for x_dipole = ',nuclei_part_x
|
||||
!
|
||||
print*,'nuclei part for z_dipole = ',nuclei_part_z
|
||||
print*,'nuclei part for y_dipole = ',nuclei_part_y
|
||||
print*,'nuclei part for x_dipole = ',nuclei_part_x
|
||||
|
||||
do istate = 1, N_states
|
||||
z_dipole_moment(istate) += nuclei_part_z
|
||||
y_dipole_moment(istate) += nuclei_part_y
|
||||
|
||||
@ -4,6 +4,4 @@ mo_one_e_ints
|
||||
mo_two_e_ints
|
||||
ao_one_e_ints
|
||||
ao_two_e_ints
|
||||
mo_two_e_erf_ints
|
||||
ao_two_e_erf_ints
|
||||
mu_of_r
|
||||
|
||||
@ -3,7 +3,7 @@ BEGIN_PROVIDER [double precision, mu_erf_dft]
|
||||
BEGIN_DOC
|
||||
! range separation parameter used in RS-DFT.
|
||||
!
|
||||
! It is set to mu_erf in order to be consistent with the module "ao_two_e_erf_ints"
|
||||
! It is set to mu_erf in order to be consistent with the module "hamiltonian"
|
||||
END_DOC
|
||||
mu_erf_dft = mu_erf
|
||||
|
||||
|
||||
@ -146,3 +146,51 @@ end
|
||||
|
||||
end subroutine g0_dg0
|
||||
|
||||
subroutine g0_dg0_d2g0(rho, rho_a, rho_b, g0, dg0drho, d2g0drho2)
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Give the on-top pair distribution function g0 second derivative according to rho d2g0drho2
|
||||
END_DOC
|
||||
|
||||
double precision, intent (in) :: rho, rho_a, rho_b
|
||||
double precision, intent (out) :: g0, dg0drho, d2g0drho2
|
||||
double precision :: pi
|
||||
double precision :: g0_UEG_mu_inf, dg0drs, d2g0drs2, d2rsdrho2
|
||||
double precision :: C1, F1, D1, E1, B1, rs
|
||||
|
||||
pi = dacos(-1.d0)
|
||||
C1 = 0.0819306d0
|
||||
F1 = 0.752411d0
|
||||
D1 = -0.0127713d0
|
||||
E1 = 0.00185898d0
|
||||
B1 = 0.7317d0 - F1
|
||||
if(dabs(rho).gt.1.d-20)then
|
||||
rs = (3.d0 / (4.d0*pi*rho))**(1.d0/3.d0)
|
||||
else
|
||||
rs = (3.d0 / (4.d0*pi*1.d-20))**(1.d0/3.d0)
|
||||
endif
|
||||
|
||||
g0 = g0_UEG_mu_inf(rho_a, rho_b)
|
||||
if(dabs(F1*rs).lt.50.d0)then
|
||||
dg0drs = 0.5d0*((-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)-F1*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*dexp(-F1*rs)
|
||||
d2g0drs2 = 0.5d0*((2.d0*C1 + 6.d0*D1*rs + 12*E1*rs**2) - 2.d0*F1*(-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)&
|
||||
&+ (F1**2)*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*dexp(-F1*rs)
|
||||
else
|
||||
dg0drs = 0.d0
|
||||
d2g0drs2 = 0.d0
|
||||
endif
|
||||
|
||||
if(dabs(rho).gt.1.d-20)then
|
||||
dg0drho = -((6.d0*dsqrt(pi)*rho**2)**(-2.d0/3.d0))*dg0drs
|
||||
d2rsdrho2 = -8.d0*dsqrt(pi)*rho*(6.d0*dsqrt(pi)*rho**2)**(-5.d0/3.d0)
|
||||
d2g0drho2 = dg0drho*d2rsdrho2 -((6.d0*dsqrt(pi)*rho**2)**(-4.d0/3.d0))*d2g0drs2
|
||||
else
|
||||
dg0drho = -((6.d0*dsqrt(pi)*1.d-40)**(-2.d0/3.d0))*dg0drs
|
||||
d2rsdrho2 = -8.d0*dsqrt(pi)*(1.d-20)*(6.d0*dsqrt(pi)*1.d-40)**(-5.d0/3.d0)
|
||||
d2g0drho2 = dg0drho*d2rsdrho2 - ((6.d0*dsqrt(pi)*1.d-40)**(-4.d0/3.d0))*d2g0drs2
|
||||
endif
|
||||
|
||||
end subroutine g0_dg0
|
||||
|
||||
|
||||
|
||||
@ -1,6 +1,5 @@
|
||||
ao_basis
|
||||
ao_one_e_ints
|
||||
ao_two_e_erf_ints
|
||||
ao_two_e_ints
|
||||
aux_quantities
|
||||
becke_numerical_grid
|
||||
@ -24,13 +23,13 @@ functionals
|
||||
generators_cas
|
||||
generators_full
|
||||
hartree_fock
|
||||
hamiltonian
|
||||
iterations
|
||||
kohn_sham
|
||||
kohn_sham_rs
|
||||
mo_basis
|
||||
mo_guess
|
||||
mo_one_e_ints
|
||||
mo_two_e_erf_ints
|
||||
mo_two_e_ints
|
||||
mpi
|
||||
nuclei
|
||||
|
||||
@ -41,8 +41,10 @@ program fci
|
||||
|
||||
write(json_unit,json_array_open_fmt) 'fci'
|
||||
|
||||
double precision, allocatable :: Ev(:),PT2(:)
|
||||
allocate(Ev(N_states), PT2(N_states))
|
||||
if (do_pt2) then
|
||||
call run_stochastic_cipsi
|
||||
call run_stochastic_cipsi(Ev,PT2)
|
||||
else
|
||||
call run_cipsi
|
||||
endif
|
||||
|
||||
8
src/hamiltonian/EZFIO.cfg
Normal file
8
src/hamiltonian/EZFIO.cfg
Normal file
@ -0,0 +1,8 @@
|
||||
[mu_erf]
|
||||
type: double precision
|
||||
doc: cutting of the interaction in the range separated model
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.5
|
||||
ezfio_name: mu_erf
|
||||
|
||||
|
||||
0
src/hamiltonian/NEED
Normal file
0
src/hamiltonian/NEED
Normal file
5
src/hamiltonian/README.rst
Normal file
5
src/hamiltonian/README.rst
Normal file
@ -0,0 +1,5 @@
|
||||
===========
|
||||
hamiltonian
|
||||
===========
|
||||
|
||||
Parameters of the Hamiltonian.
|
||||
@ -37,7 +37,7 @@ subroutine print_extrapolated_energy
|
||||
write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
|
||||
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
|
||||
do k=2,N_iter_p
|
||||
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,k), extrapolated_energy(k,i), &
|
||||
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter_p+1-k), extrapolated_energy(k,i), &
|
||||
extrapolated_energy(k,i) - extrapolated_energy(k,1), &
|
||||
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
|
||||
enddo
|
||||
|
||||
69
src/jastrow/EZFIO.cfg
Normal file
69
src/jastrow/EZFIO.cfg
Normal file
@ -0,0 +1,69 @@
|
||||
[jast_type]
|
||||
doc: Type of Jastrow [None| Mu | Qmckl]
|
||||
type: character*(32)
|
||||
interface: ezfio, provider, ocaml
|
||||
default: None
|
||||
|
||||
[jast_qmckl_type_nucl_num]
|
||||
doc: Number of different nuclei types in QMCkl jastrow
|
||||
type: integer
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_type_nucl_vector]
|
||||
doc: Nucleus type in QMCkl jastrow
|
||||
type: integer
|
||||
size: (nuclei.nucl_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_rescale_ee]
|
||||
doc: Rescaling factor for electron-electron in QMCkl Jastrow
|
||||
type: double precision
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_rescale_en]
|
||||
doc: Rescaling factor for electron-nucleus in QMCkl Jastrow
|
||||
type: double precision
|
||||
size: (jastrow.jast_qmckl_type_nucl_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_aord_num]
|
||||
doc: Order of polynomials in e-n parameters of QMCkl jastrow
|
||||
type: integer
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_bord_num]
|
||||
doc: Order of polynomials in e-e parameters of QMCkl jastrow
|
||||
type: integer
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_cord_num]
|
||||
doc: Order of polynomials in e-e-n parameters of QMCkl jastrow
|
||||
type: integer
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_c_vector_size]
|
||||
doc: Number of parameters for c_vector
|
||||
type: integer
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_a_vector]
|
||||
doc: electron-nucleus parameters in QMCkl Jastrow
|
||||
type: double precision
|
||||
size: (jastrow.jast_qmckl_type_nucl_num*jastrow.jast_qmckl_aord_num+jastrow.jast_qmckl_type_nucl_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_b_vector]
|
||||
doc: electron-electron parameters in QMCkl Jastrow
|
||||
type: double precision
|
||||
size: (jastrow.jast_qmckl_bord_num+1)
|
||||
interface: ezfio, provider
|
||||
|
||||
[jast_qmckl_c_vector]
|
||||
doc: electron-electron-nucleus parameters in QMCkl Jastrow
|
||||
type: double precision
|
||||
size: (jastrow.jast_qmckl_c_vector_size)
|
||||
interface: ezfio, provider
|
||||
|
||||
|
||||
|
||||
|
||||
2
src/jastrow/NEED
Normal file
2
src/jastrow/NEED
Normal file
@ -0,0 +1,2 @@
|
||||
nuclei
|
||||
electrons
|
||||
3
src/jastrow/README.md
Normal file
3
src/jastrow/README.md
Normal file
@ -0,0 +1,3 @@
|
||||
# Jastrow
|
||||
|
||||
Information relative to the Jastrow factor in trans-correlated calculations.
|
||||
@ -13,7 +13,7 @@ function run() {
|
||||
qp set scf_utils thresh_scf 1.e-10
|
||||
qp set dft_keywords exchange_functional $functional
|
||||
qp set dft_keywords correlation_functional $functional
|
||||
qp set ao_two_e_erf_ints mu_erf 0.5
|
||||
qp set hamiltonian mu_erf 0.5
|
||||
qp set becke_numerical_grid grid_type_sgn 1
|
||||
qp_reset --mos $1
|
||||
qp run rs_ks_scf
|
||||
|
||||
@ -11,11 +11,13 @@ subroutine run_optimization
|
||||
implicit none
|
||||
|
||||
double precision :: e_cipsi, e_opt, delta_e
|
||||
double precision, allocatable :: Ev(:),PT2(:)
|
||||
integer :: nb_iter,i
|
||||
logical :: not_converged
|
||||
character (len=100) :: filename
|
||||
|
||||
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map ao_pseudo_integrals
|
||||
allocate(Ev(N_states),PT2(N_states))
|
||||
|
||||
not_converged = .True.
|
||||
nb_iter = 0
|
||||
@ -38,7 +40,7 @@ subroutine run_optimization
|
||||
print*,''
|
||||
print*,'********** cipsi step **********'
|
||||
! cispi calculation
|
||||
call run_stochastic_cipsi
|
||||
call run_stochastic_cipsi(Ev,PT2)
|
||||
|
||||
! State average energy after the cipsi step
|
||||
call state_average_energy(e_cipsi)
|
||||
|
||||
@ -1,6 +0,0 @@
|
||||
[io_mo_two_e_integrals_erf]
|
||||
type: Disk_access
|
||||
doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
@ -1,3 +0,0 @@
|
||||
ao_two_e_erf_ints
|
||||
mo_two_e_ints
|
||||
mo_basis
|
||||
@ -1,20 +0,0 @@
|
||||
======================
|
||||
mo_two_e_erf_ints
|
||||
======================
|
||||
|
||||
Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
|
||||
As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`Utils/map_module.f90`.
|
||||
|
||||
The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
|
||||
|
||||
To fetch an |MO| integral, use
|
||||
`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
|
||||
|
||||
The conventions are:
|
||||
|
||||
* For |MO| integrals : <ij|kl> = <12|12>
|
||||
|
||||
Be aware that it might not be the same conventions for |MO| and |AO| integrals.
|
||||
|
||||
|
||||
@ -17,3 +17,10 @@ doc: If `True`, computes all integrals except for the integrals having 3 or 4 vi
|
||||
interface: ezfio,provider,ocaml
|
||||
default: false
|
||||
|
||||
[io_mo_two_e_integrals_erf]
|
||||
type: Disk_access
|
||||
doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
|
||||
|
||||
@ -55,7 +55,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ]
|
||||
if (write_mo_two_e_integrals_erf) then
|
||||
call ezfio_set_work_empty(.False.)
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
||||
call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf("Read")
|
||||
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf("Read")
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
@ -4,7 +4,7 @@ subroutine save_erf_two_e_integrals_mo
|
||||
PROVIDE mo_two_e_integrals_erf_in_map
|
||||
call ezfio_set_work_empty(.False.)
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
||||
call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf('Read')
|
||||
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf('Read')
|
||||
end
|
||||
|
||||
|
||||
@ -1,3 +1,4 @@
|
||||
qmckl
|
||||
jastrow
|
||||
ao_tc_eff_map
|
||||
bi_ortho_mos
|
||||
|
||||
@ -51,7 +51,7 @@
|
||||
r1(2) = final_grid_points(2,ipoint)
|
||||
r1(3) = final_grid_points(3,ipoint)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
@ -63,9 +63,9 @@
|
||||
dy = grad1_u2b(2)
|
||||
dz = grad1_u2b(3)
|
||||
|
||||
grad1_u12_num(jpoint,ipoint,1) = dx
|
||||
grad1_u12_num(jpoint,ipoint,2) = dy
|
||||
grad1_u12_num(jpoint,ipoint,3) = dz
|
||||
grad1_u12_num(jpoint,ipoint,1) = dx
|
||||
grad1_u12_num(jpoint,ipoint,2) = dy
|
||||
grad1_u12_num(jpoint,ipoint,3) = dz
|
||||
|
||||
grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
|
||||
enddo
|
||||
@ -92,7 +92,7 @@
|
||||
v1b_r1 = j1b_nucl(r1)
|
||||
call grad1_j1b_nucl(r1, grad1_v1b)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
@ -106,9 +106,9 @@
|
||||
dy = (grad1_u2b(2) * v1b_r1 + u2b_r12 * grad1_v1b(2)) * v1b_r2
|
||||
dz = (grad1_u2b(3) * v1b_r1 + u2b_r12 * grad1_v1b(3)) * v1b_r2
|
||||
|
||||
grad1_u12_num(jpoint,ipoint,1) = dx
|
||||
grad1_u12_num(jpoint,ipoint,2) = dy
|
||||
grad1_u12_num(jpoint,ipoint,3) = dz
|
||||
grad1_u12_num(jpoint,ipoint,1) = dx
|
||||
grad1_u12_num(jpoint,ipoint,2) = dy
|
||||
grad1_u12_num(jpoint,ipoint,3) = dz
|
||||
|
||||
grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
|
||||
enddo
|
||||
@ -121,86 +121,109 @@
|
||||
double precision :: f
|
||||
f = 1.d0 / dble(elec_num - 1)
|
||||
|
||||
integer*8 :: n_points, n_points_max, k
|
||||
integer :: ipoint_block, ipoint_end
|
||||
|
||||
n_points_max = n_points_extra_final_grid * n_points_final_grid
|
||||
n_points = 100_8*n_points_extra_final_grid
|
||||
|
||||
double precision, allocatable :: rij(:,:,:)
|
||||
allocate( rij(3, 2, n_points_extra_final_grid) )
|
||||
allocate( rij(3, 2, n_points) )
|
||||
|
||||
use qmckl
|
||||
integer(qmckl_exit_code) :: rc
|
||||
|
||||
integer*8 :: npoints
|
||||
npoints = n_points_extra_final_grid
|
||||
|
||||
double precision, allocatable :: gl(:,:,:)
|
||||
allocate( gl(2,4,n_points_extra_final_grid) )
|
||||
|
||||
do ipoint = 1, n_points_final_grid ! r1
|
||||
allocate( gl(2,4,n_points) )
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
rij(1:3, 1, jpoint) = final_grid_points (1:3, ipoint)
|
||||
rij(1:3, 2, jpoint) = final_grid_points_extra(1:3, jpoint)
|
||||
do ipoint_block = 1, n_points_final_grid, 100 ! r1
|
||||
ipoint_end = min(n_points_final_grid, ipoint_block+100)
|
||||
|
||||
k=0
|
||||
do ipoint = ipoint_block, ipoint_end
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
k=k+1
|
||||
rij(1:3, 1, k) = final_grid_points (1:3, ipoint)
|
||||
rij(1:3, 2, k) = final_grid_points_extra(1:3, jpoint)
|
||||
end do
|
||||
enddo
|
||||
|
||||
|
||||
rc = qmckl_set_electron_coord(qmckl_ctx_jastrow, 'N', npoints, rij, npoints*6_8)
|
||||
rc = qmckl_set_electron_coord(qmckl_ctx_jastrow, 'N', n_points, rij, n_points*6_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in set_electron_coord'
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
|
||||
! ---
|
||||
! e-e term
|
||||
|
||||
rc = qmckl_get_jastrow_champ_factor_ee_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
|
||||
rc = qmckl_get_jastrow_champ_factor_ee_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in fact_ee_gl'
|
||||
print *, irp_here, ' qmckl error in fact_ee_gl'
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
grad1_u12_num(jpoint,ipoint,1) = gl(1,1,jpoint)
|
||||
grad1_u12_num(jpoint,ipoint,2) = gl(1,2,jpoint)
|
||||
grad1_u12_num(jpoint,ipoint,3) = gl(1,3,jpoint)
|
||||
k=0
|
||||
do ipoint = ipoint_block, ipoint_end
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
k=k+1
|
||||
grad1_u12_num(jpoint,ipoint,1) = gl(1,1,k)
|
||||
grad1_u12_num(jpoint,ipoint,2) = gl(1,2,k)
|
||||
grad1_u12_num(jpoint,ipoint,3) = gl(1,3,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
! e-e-n term
|
||||
! ---
|
||||
! e-e-n term
|
||||
|
||||
! rc = qmckl_get_jastrow_champ_factor_een_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
|
||||
! if (rc /= QMCKL_SUCCESS) then
|
||||
! print *, irp_here, 'qmckl error in fact_een_gl'
|
||||
! stop -1
|
||||
! endif
|
||||
! rc = qmckl_get_jastrow_champ_factor_een_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
|
||||
! if (rc /= QMCKL_SUCCESS) then
|
||||
! print *, irp_here, 'qmckl error in fact_een_gl'
|
||||
! rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
! stop -1
|
||||
! endif
|
||||
!
|
||||
! do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
! grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + gl(1,1,jpoint)
|
||||
! grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + gl(1,2,jpoint)
|
||||
! grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + gl(1,3,jpoint)
|
||||
! enddo
|
||||
! k=0
|
||||
! do ipoint = 1, n_points_final_grid ! r1
|
||||
! do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
! k=k+1
|
||||
! grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + gl(1,1,k)
|
||||
! grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + gl(1,2,k)
|
||||
! grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + gl(1,3,k)
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
! ---
|
||||
! e-n term
|
||||
|
||||
rc = qmckl_get_jastrow_champ_factor_en_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
|
||||
rc = qmckl_get_jastrow_champ_factor_en_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in fact_en_gl'
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + f * gl(1,1,jpoint)
|
||||
grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + f * gl(1,2,jpoint)
|
||||
grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + f * gl(1,3,jpoint)
|
||||
k=0
|
||||
do ipoint = ipoint_block, ipoint_end ! r1
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
k = k+1
|
||||
grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + f * gl(1,1,k)
|
||||
grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + f * gl(1,2,k)
|
||||
grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + f * gl(1,3,k)
|
||||
|
||||
dx = grad1_u12_num(jpoint,ipoint,1)
|
||||
dy = grad1_u12_num(jpoint,ipoint,2)
|
||||
dz = grad1_u12_num(jpoint,ipoint,3)
|
||||
grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
dx = grad1_u12_num(jpoint,ipoint,1)
|
||||
dy = grad1_u12_num(jpoint,ipoint,2)
|
||||
dz = grad1_u12_num(jpoint,ipoint,3)
|
||||
grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
|
||||
enddo
|
||||
enddo !ipoint_block
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(gl, rij)
|
||||
|
||||
@ -212,7 +235,7 @@
|
||||
endif
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for grad1_u12_num & grad1_u12_squared_num (min) =', (time1-time0)/60.d0
|
||||
print*, ' Wall time for grad1_u12_num & grad1_u12_squared_num (min) =', (time1-time0)/60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
|
||||
use qmckl
|
||||
use iso_c_binding
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Context for the QMCKL library
|
||||
@ -8,6 +9,10 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
|
||||
|
||||
qmckl_ctx_jastrow = qmckl_context_create()
|
||||
|
||||
rc = qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, 1)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
rc = qmckl_set_nucleus_num(qmckl_ctx_jastrow, nucl_num*1_8)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
@ -26,77 +31,47 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
|
||||
|
||||
|
||||
! Jastrow parameters
|
||||
rc = qmckl_set_jastrow_champ_type_nucl_num (qmckl_ctx_jastrow, 2_8)
|
||||
rc = qmckl_set_jastrow_champ_type_nucl_num(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_num)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
rc = qmckl_set_jastrow_champ_type_nucl_vector (qmckl_ctx_jastrow, (/0_8,1_8,1_8/), 1_8*nucl_num)
|
||||
rc = qmckl_set_jastrow_champ_type_nucl_vector(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_vector-1_8, 1_8*nucl_num)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
rc = qmckl_set_jastrow_champ_rescale_factor_ee (qmckl_ctx_jastrow, 0.6d0)
|
||||
rc = qmckl_set_jastrow_champ_rescale_factor_ee(qmckl_ctx_jastrow, jast_qmckl_rescale_ee)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
rc = qmckl_set_jastrow_champ_rescale_factor_en (qmckl_ctx_jastrow, (/0.6d0, 0.6d0 /), 2_8 )
|
||||
rc = qmckl_set_jastrow_champ_rescale_factor_en(qmckl_ctx_jastrow, jast_qmckl_rescale_en, 1_8*jast_qmckl_type_nucl_num)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
rc = qmckl_set_jastrow_champ_aord_num (qmckl_ctx_jastrow, 5_8)
|
||||
rc = qmckl_set_jastrow_champ_aord_num(qmckl_ctx_jastrow, jast_qmckl_aord_num*1_8)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
rc = qmckl_set_jastrow_champ_bord_num (qmckl_ctx_jastrow, 5_8)
|
||||
rc = qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, jast_qmckl_a_vector, 1_8*size(jast_qmckl_a_vector))
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
rc = qmckl_set_jastrow_champ_cord_num (qmckl_ctx_jastrow, 0_8)
|
||||
rc = qmckl_set_jastrow_champ_bord_num(qmckl_ctx_jastrow, jast_qmckl_bord_num*1_8)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
! double precision :: a_vector(12) = dble(&
|
||||
! (/ 0.00000000, 0.00000000, -0.71168405, -0.44415699, -0.13865109, 0.07002267 , &
|
||||
! 0.00000000, 0.00000000, -0.11379992, 0.04542846, 0.01696997, -0.01809299 /) )
|
||||
|
||||
! double precision :: b_vector(6) = dble(&
|
||||
! (/ 0.00000000, 0.65603311, 0.14581988, 0.03138163, 0.00153156, -0.00447302 /) )
|
||||
|
||||
! double precision :: c_vector(46) = &
|
||||
! (/ 1.06384279d0, -1.44303973d0, -0.92409833d0, 0.11845356d0, -0.02980776d0, &
|
||||
! 1.07048863d0, 0.06009623d0, -0.01854872d0, -0.00915398d0, 0.01324198d0, &
|
||||
! -0.00504959d0, -0.01202497d0, -0.00531644d0, 0.15101629d0, -0.00723831d0, &
|
||||
! -0.00384182d0, -0.00295036d0, -0.00114583d0, 0.00158107d0, -0.00078107d0, &
|
||||
! -0.00080000d0, -0.14140576d0, -0.00237271d0, -0.03006706d0, 0.01537009d0, &
|
||||
! -0.02327226d0, 0.16502789d0, -0.01458259d0, -0.09946065d0, 0.00850029d0, &
|
||||
! -0.02969361d0, -0.01159547d0, 0.00516313d0, 0.00405247d0, -0.02200886d0, &
|
||||
! 0.03376709d0, 0.01277767d0, -0.01523013d0, -0.00739224d0, -0.00463953d0, &
|
||||
! 0.00003174d0, -0.01421128d0, 0.00808140d0, 0.00612988d0, -0.00610632d0, &
|
||||
! 0.01926215d0 /)
|
||||
|
||||
! a_vector = 0.d0
|
||||
! b_vector = 0.d0
|
||||
! c_vector = 0.d0
|
||||
|
||||
double precision :: a_vector(12) = dble(&
|
||||
(/ 0.00000000 , 0.00000000, -0.45105821, -0.23519218, -0.03825391, 0.10072866, &
|
||||
0.00000000 , 0.00000000, -0.06930592, -0.02909224, -0.00134650, 0.01477242 /) )
|
||||
|
||||
double precision :: b_vector(6) = dble(&
|
||||
(/ 0.00000000, 0.00000000, 0.29217862, -0.00450671, -0.02925982, -0.01381532 /) )
|
||||
|
||||
double precision :: c_vector(46)
|
||||
c_vector = 0.d0
|
||||
|
||||
rc = qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, a_vector, 12_8)
|
||||
rc = qmckl_set_jastrow_champ_b_vector(qmckl_ctx_jastrow, jast_qmckl_b_vector, 1_8*size(jast_qmckl_b_vector))
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
rc = qmckl_set_jastrow_champ_b_vector(qmckl_ctx_jastrow, b_vector, 6_8)
|
||||
|
||||
rc = qmckl_set_jastrow_champ_cord_num(qmckl_ctx_jastrow, jast_qmckl_cord_num*1_8)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
|
||||
! rc = qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, c_vector, 46_8)
|
||||
! rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
! if (rc /= QMCKL_SUCCESS) stop -1
|
||||
if (jast_qmckl_cord_num > 0) then
|
||||
rc = qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, jast_qmckl_c_vector, 1_8*jast_qmckl_c_vector_size)
|
||||
rc = qmckl_check(qmckl_ctx_jastrow, rc)
|
||||
if (rc /= QMCKL_SUCCESS) stop -1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -270,7 +270,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
|
||||
integer, intent(out) :: n_real_eigv
|
||||
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
|
||||
|
||||
integer :: i, j
|
||||
integer :: i, j,k
|
||||
integer :: n_good
|
||||
double precision :: thr, thr_cut, thr_diag, thr_norm
|
||||
double precision :: accu_d, accu_nd
|
||||
@ -278,6 +278,8 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
|
||||
integer, allocatable :: list_good(:), iorder(:)
|
||||
double precision, allocatable :: WR(:), WI(:), VL(:,:), VR(:,:)
|
||||
double precision, allocatable :: S(:,:)
|
||||
double precision, allocatable :: phi_1_tilde(:),phi_2_tilde(:),chi_1_tilde(:),chi_2_tilde(:)
|
||||
allocate(phi_1_tilde(n),phi_2_tilde(n),chi_1_tilde(n),chi_2_tilde(n))
|
||||
|
||||
|
||||
! -------------------------------------------------------------------------------------
|
||||
@ -301,11 +303,78 @@ 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'
|
||||
i = 1
|
||||
do while(i .le. n)
|
||||
write(*, '(I3,X,1000(F16.10,X))')i, WR(i), WI(i)
|
||||
if(.false.)then
|
||||
if(WI(i).ne.0.d0)then
|
||||
print*,'*****************'
|
||||
print*,'WARNING ! IMAGINARY EIGENVALUES !!!'
|
||||
write(*, '(1000(F16.10,X))') WR(i), WI(i+1)
|
||||
! phi = VR(:,i), psi = VR(:,i+1), |Phi_i> = phi + j psi , |Phi_i+1> = phi - j psi
|
||||
! chi = VL(:,i), xhi = VL(:,i+1), |Chi_i> = chi + j xhi , |Chi_i+1> = chi - j xhi
|
||||
!
|
||||
accu_chi_phi = 0.d0
|
||||
accu_xhi_psi = 0.d0
|
||||
accu_chi_psi = 0.d0
|
||||
accu_xhi_phi = 0.d0
|
||||
double precision :: accu_chi_phi, accu_xhi_psi, accu_chi_psi, accu_xhi_phi
|
||||
double precision :: mat_ovlp(2,2),eigval_tmp(2),eigvec(2,2),mat_ovlp_orig(2,2)
|
||||
do j = 1, n
|
||||
accu_chi_phi += VL(j,i) * VR(j,i)
|
||||
accu_xhi_psi += VL(j,i+1) * VR(j,i+1)
|
||||
accu_chi_psi += VL(j,i) * VR(j,i+1)
|
||||
accu_xhi_phi += VL(j,i+1) * VR(j,i)
|
||||
enddo
|
||||
mat_ovlp_orig(1,1) = accu_chi_phi
|
||||
mat_ovlp_orig(2,1) = accu_xhi_phi
|
||||
mat_ovlp_orig(1,2) = accu_chi_psi
|
||||
mat_ovlp_orig(2,2) = accu_xhi_psi
|
||||
print*,'old overlap matrix '
|
||||
write(*,'(100(F16.10,X))')mat_ovlp_orig(1:2,1)
|
||||
write(*,'(100(F16.10,X))')mat_ovlp_orig(1:2,2)
|
||||
|
||||
|
||||
mat_ovlp(1,1) = accu_xhi_phi
|
||||
mat_ovlp(2,1) = accu_chi_phi
|
||||
mat_ovlp(1,2) = accu_xhi_psi
|
||||
mat_ovlp(2,2) = accu_chi_psi
|
||||
!print*,'accu_chi_phi = ',accu_chi_phi
|
||||
!print*,'accu_xhi_psi = ',accu_xhi_psi
|
||||
!print*,'accu_chi_psi = ',accu_chi_psi
|
||||
!print*,'accu_xhi_phi = ',accu_xhi_phi
|
||||
print*,'new overlap matrix '
|
||||
write(*,'(100(F16.10,X))')mat_ovlp(1:2,1)
|
||||
write(*,'(100(F16.10,X))')mat_ovlp(1:2,2)
|
||||
call lapack_diag(eigval_tmp,eigvec,mat_ovlp,2,2)
|
||||
print*,'eigval_tmp(1) = ',eigval_tmp(1)
|
||||
print*,'eigvec(1) = ',eigvec(1:2,1)
|
||||
print*,'eigval_tmp(2) = ',eigval_tmp(2)
|
||||
print*,'eigvec(2) = ',eigvec(1:2,2)
|
||||
print*,'*****************'
|
||||
phi_1_tilde = 0.d0
|
||||
phi_2_tilde = 0.d0
|
||||
chi_1_tilde = 0.d0
|
||||
chi_2_tilde = 0.d0
|
||||
do j = 1, n
|
||||
phi_1_tilde(j) += VR(j,i) * eigvec(1,1) + VR(j,i+1) * eigvec(2,1)
|
||||
phi_2_tilde(j) += VR(j,i) * eigvec(1,2) + VR(j,i+1) * eigvec(2,2)
|
||||
chi_1_tilde(j) += VL(j,i+1) * eigvec(1,1) + VL(j,i) * eigvec(2,1)
|
||||
chi_2_tilde(j) += VL(j,i+1) * eigvec(1,2) + VL(j,i) * eigvec(2,2)
|
||||
enddo
|
||||
VR(1:n,i) = phi_1_tilde(1:n)
|
||||
VR(1:n,i+1) = phi_2_tilde(1:n)
|
||||
! Vl(1:n,i) = -chi_1_tilde(1:n)
|
||||
! Vl(1:n,i+1) = chi_2_tilde(1:n)
|
||||
i+=1
|
||||
endif
|
||||
endif
|
||||
i+=1
|
||||
enddo
|
||||
!print *, ' right eigenvect bef'
|
||||
!do i = 1, n
|
||||
! write(*, '(1000(F16.10,X))') VR(:,i)
|
||||
@ -331,7 +400,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
|
||||
!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
|
||||
@ -405,7 +474,7 @@ 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
|
||||
|
||||
@ -422,13 +491,14 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
|
||||
|
||||
else
|
||||
|
||||
!print *, ' lapack vectors are not normalized neither bi-orthogonalized'
|
||||
print *, ' lapack vectors are not normalized neither bi-orthogonalized'
|
||||
|
||||
! ---
|
||||
|
||||
! call impose_orthog_degen_eigvec(n, eigval, reigvec)
|
||||
! call impose_orthog_degen_eigvec(n, eigval, leigvec)
|
||||
|
||||
call reorder_degen_eigvec(n, eigval, leigvec, reigvec)
|
||||
call impose_biorthog_degen_eigvec(n, eigval, leigvec, reigvec)
|
||||
|
||||
|
||||
|
||||
@ -1857,7 +1857,7 @@ 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'
|
||||
|
||||
! ---
|
||||
|
||||
@ -1865,10 +1865,10 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
|
||||
, 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
|
||||
@ -1883,8 +1883,8 @@ 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)
|
||||
|
||||
! ---
|
||||
|
||||
@ -1944,6 +1944,96 @@ subroutine check_orthog(n, m, V, accu_d, accu_nd, S)
|
||||
end subroutine check_orthog
|
||||
|
||||
! ---
|
||||
subroutine reorder_degen_eigvec(n, e0, L0, R0)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: e0(n)
|
||||
double precision, intent(inout) :: L0(n,n), R0(n,n)
|
||||
|
||||
logical :: complex_root
|
||||
integer :: i, j, k, m
|
||||
double precision :: ei, ej, de, de_thr
|
||||
double precision :: accu_d, accu_nd
|
||||
integer, allocatable :: deg_num(:)
|
||||
double precision, allocatable :: L(:,:), R(:,:), S(:,:), S_inv_half(:,:)
|
||||
|
||||
! ---
|
||||
|
||||
allocate( deg_num(n) )
|
||||
do i = 1, n
|
||||
deg_num(i) = 1
|
||||
enddo
|
||||
|
||||
de_thr = thr_degen_tc
|
||||
|
||||
do i = 1, n-1
|
||||
ei = e0(i)
|
||||
|
||||
! already considered in degen vectors
|
||||
if(deg_num(i).eq.0) cycle
|
||||
|
||||
do j = i+1, n
|
||||
ej = e0(j)
|
||||
de = dabs(ei - ej)
|
||||
|
||||
if(de .lt. de_thr) then
|
||||
deg_num(i) = deg_num(i) + 1
|
||||
deg_num(j) = 0
|
||||
endif
|
||||
|
||||
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
|
||||
m = deg_num(i)
|
||||
|
||||
if(m .gt. 1) then
|
||||
|
||||
allocate(L(n,m))
|
||||
allocate(R(n,m),S(m,m))
|
||||
|
||||
do j = 1, m
|
||||
L(1:n,j) = L0(1:n,i+j-1)
|
||||
R(1:n,j) = R0(1:n,i+j-1)
|
||||
enddo
|
||||
|
||||
call dgemm( 'T', 'N', m, m, n, 1.d0 &
|
||||
, L, size(L, 1), R, size(R, 1) &
|
||||
, 0.d0, S, size(S, 1) )
|
||||
print*,'Overlap matrix '
|
||||
accu_nd = 0.D0
|
||||
do j = 1, m
|
||||
write(*,'(100(F16.10,X))')S(1:m,j)
|
||||
do k = 1, m
|
||||
if(j==k)cycle
|
||||
accu_nd += dabs(S(j,k))
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_nd = ',accu_nd
|
||||
! if(accu_nd .gt.1.d-10)then
|
||||
! stop
|
||||
! endif
|
||||
do j = 1, m
|
||||
L0(1:n,i+j-1) = L(1:n,j)
|
||||
R0(1:n,i+j-1) = R(1:n,j)
|
||||
enddo
|
||||
|
||||
deallocate(L, R,S)
|
||||
|
||||
endif
|
||||
enddo
|
||||
|
||||
end subroutine reorder_degen_eigvec
|
||||
|
||||
subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
|
||||
|
||||
@ -1987,11 +2077,11 @@ 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
|
||||
|
||||
! ---
|
||||
|
||||
@ -2010,7 +2100,7 @@ subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
|
||||
|
||||
! ---
|
||||
|
||||
call impose_orthog_svd(n, m, L)
|
||||
! call impose_orthog_svd(n, m, L)
|
||||
call impose_orthog_svd(n, m, R)
|
||||
!call impose_orthog_GramSchmidt(n, m, L)
|
||||
!call impose_orthog_GramSchmidt(n, m, R)
|
||||
@ -2031,6 +2121,7 @@ subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
|
||||
!deallocate(S, S_inv_half)
|
||||
|
||||
call impose_biorthog_svd(n, m, L, R)
|
||||
! call impose_biorthog_inverse(n, m, L, R)
|
||||
|
||||
!call impose_biorthog_qr(n, m, thr_d, thr_nd, L, R)
|
||||
|
||||
@ -2045,6 +2136,7 @@ subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
|
||||
|
||||
endif
|
||||
enddo
|
||||
! call impose_biorthog_inverse(n, n, L0, R0)
|
||||
|
||||
end subroutine impose_biorthog_degen_eigvec
|
||||
|
||||
@ -2420,10 +2512,10 @@ 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
|
||||
|
||||
! ---
|
||||
|
||||
@ -2495,10 +2587,10 @@ subroutine impose_biorthog_svd(n, m, L, R)
|
||||
, L, size(L, 1), R, size(R, 1) &
|
||||
, 0.d0, S, size(S, 1) )
|
||||
|
||||
!print *, ' overlap 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)
|
||||
|
||||
@ -2506,6 +2598,50 @@ subroutine impose_biorthog_svd(n, m, L, R)
|
||||
|
||||
end subroutine impose_biorthog_svd
|
||||
|
||||
subroutine impose_biorthog_inverse(n, m, L, R)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n, m
|
||||
double precision, intent(inout) :: L(n,m)
|
||||
double precision, intent(in) :: R(n,m)
|
||||
double precision, allocatable :: Lt(:,:),S(:,:)
|
||||
integer :: i,j
|
||||
allocate(Lt(m,n))
|
||||
allocate(S(m,m))
|
||||
|
||||
call dgemm( 'T', 'N', m, m, n, 1.d0 &
|
||||
, 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
|
||||
|
||||
call get_pseudo_inverse(R,n,n,m,Lt,m,1.d-6)
|
||||
do i = 1, m
|
||||
do j = 1, n
|
||||
L(j,i) = Lt(i,j)
|
||||
enddo
|
||||
enddo
|
||||
! ---
|
||||
|
||||
call dgemm( 'T', 'N', m, m, n, 1.d0 &
|
||||
, 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
|
||||
|
||||
deallocate(S,Lt)
|
||||
|
||||
|
||||
end subroutine impose_biorthog_svd
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
subroutine impose_weighted_biorthog_qr(m, n, thr_d, thr_nd, Vl, W, Vr)
|
||||
|
||||
@ -5,7 +5,7 @@ interface: ezfio, provider
|
||||
|
||||
[nucl_label]
|
||||
doc: Nuclear labels
|
||||
type: character*(32)
|
||||
type: character*(32)
|
||||
size: (nuclei.nucl_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
@ -17,7 +17,7 @@ interface: ezfio, provider
|
||||
|
||||
[nucl_coord]
|
||||
doc: Nuclear coordinates in the format (:, {x,y,z})
|
||||
type: double precision
|
||||
type: double precision
|
||||
size: (nuclei.nucl_num,3)
|
||||
interface: ezfio
|
||||
|
||||
@ -37,11 +37,12 @@ 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
|
||||
default: 0
|
||||
|
||||
[pts_charge_z]
|
||||
type: double precision
|
||||
|
||||
@ -15,13 +15,27 @@ program tc_natorb_bi_ortho
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
if(j1b_type .ge. 100) then
|
||||
my_extra_grid_becke = .True.
|
||||
PROVIDE tc_grid2_a tc_grid2_r
|
||||
my_n_pt_r_extra_grid = tc_grid2_r
|
||||
my_n_pt_a_extra_grid = tc_grid2_a
|
||||
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
|
||||
|
||||
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
|
||||
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
|
||||
endif
|
||||
|
||||
|
||||
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
||||
call print_energy_and_mos()
|
||||
call save_tc_natorb()
|
||||
call print_angles_tc()
|
||||
!call minimize_tc_orb_angles()
|
||||
|
||||
end
|
||||
@ -35,9 +49,12 @@ subroutine save_tc_natorb()
|
||||
print*,'Saving the natorbs '
|
||||
|
||||
provide natorb_tc_leigvec_ao natorb_tc_reigvec_ao
|
||||
mo_l_coef = natorb_tc_leigvec_ao
|
||||
mo_r_coef = natorb_tc_reigvec_ao
|
||||
touch mo_l_coef mo_r_coef
|
||||
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(natorb_tc_leigvec_ao)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(natorb_tc_reigvec_ao)
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
call save_ref_determinant_nstates_1()
|
||||
call ezfio_set_determinants_read_wf(.False.)
|
||||
|
||||
|
||||
@ -4,10 +4,11 @@
|
||||
subroutine provide_all_three_ints_bi_ortho()
|
||||
|
||||
BEGIN_DOC
|
||||
! routine that provides all necessary three-electron integrals
|
||||
! routine that provides all necessary three-electron integrals
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
|
||||
if(three_body_h_tc) then
|
||||
|
||||
@ -17,14 +18,14 @@ subroutine provide_all_three_ints_bi_ortho()
|
||||
endif
|
||||
|
||||
if(three_e_4_idx_term) then
|
||||
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
|
||||
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
|
||||
endif
|
||||
if(pure_three_body_h_tc)then
|
||||
provide three_body_ints_bi_ort
|
||||
endif
|
||||
|
||||
if(.not. double_normal_ord .and. three_e_5_idx_term) then
|
||||
PROVIDE three_e_5_idx_direct_bi_ort
|
||||
PROVIDE three_e_5_idx_direct_bi_ort
|
||||
elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then
|
||||
PROVIDE normal_two_body_bi_orth
|
||||
endif
|
||||
@ -44,9 +45,9 @@ subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
|
||||
!
|
||||
! <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 total matrix element
|
||||
! Returns the total matrix element
|
||||
!! WARNING !!
|
||||
!
|
||||
!
|
||||
! Non hermitian !!
|
||||
!
|
||||
END_DOC
|
||||
@ -69,9 +70,9 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
|
||||
!
|
||||
! <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.
|
||||
! Returns the detail of the matrix element in terms of single, two and three electron contribution.
|
||||
!! WARNING !!
|
||||
!
|
||||
!
|
||||
! Non hermitian !!
|
||||
!
|
||||
END_DOC
|
||||
@ -82,7 +83,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
|
||||
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
|
||||
integer :: degree
|
||||
|
||||
hmono = 0.d0
|
||||
htwoe = 0.d0
|
||||
@ -94,7 +95,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
|
||||
if(.not.pure_three_body_h_tc) then
|
||||
|
||||
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
|
||||
@ -103,7 +104,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
|
||||
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
||||
endif
|
||||
|
||||
else
|
||||
else
|
||||
|
||||
if(degree .gt. 3) return
|
||||
|
||||
@ -122,7 +123,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
|
||||
if(degree==0) then
|
||||
htot += nuclear_repulsion
|
||||
endif
|
||||
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
@ -133,9 +134,9 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
|
||||
!
|
||||
! <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
|
||||
! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
|
||||
!! WARNING !!
|
||||
!
|
||||
!
|
||||
! Non hermitian !!
|
||||
!
|
||||
END_DOC
|
||||
@ -146,7 +147,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||
double precision, intent(out) :: htot
|
||||
integer :: degree
|
||||
integer :: degree
|
||||
|
||||
htot = 0.d0
|
||||
|
||||
@ -164,7 +165,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
|
||||
if(degree==0) then
|
||||
htot += nuclear_repulsion
|
||||
endif
|
||||
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -13,6 +13,17 @@ program tc_bi_ortho
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
if(j1b_type .ge. 100) then
|
||||
my_extra_grid_becke = .True.
|
||||
PROVIDE tc_grid2_a tc_grid2_r
|
||||
my_n_pt_r_extra_grid = tc_grid2_r
|
||||
my_n_pt_a_extra_grid = tc_grid2_a
|
||||
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
|
||||
|
||||
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
|
||||
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
|
||||
endif
|
||||
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
||||
|
||||
@ -34,4 +34,19 @@ subroutine test
|
||||
do i= 1, 3
|
||||
print*,tc_bi_ortho_dipole(i,1)
|
||||
enddo
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer :: n_occ_ab(2)
|
||||
allocate(occ(N_int*bit_kind_size,2))
|
||||
call bitstring_to_list_ab(ref_bitmask, occ, n_occ_ab, N_int)
|
||||
integer :: ispin,j,jorb
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
do ispin=1, 2
|
||||
do i = 1, n_occ_ab(ispin)
|
||||
jorb = occ(i,ispin)
|
||||
accu += mo_bi_orth_bipole_z(jorb,jorb)
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu
|
||||
|
||||
end
|
||||
|
||||
@ -15,7 +15,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
|
||||
integer :: i, j
|
||||
double precision :: htot
|
||||
|
||||
PROVIDE N_int
|
||||
call provide_all_three_ints_bi_ortho
|
||||
|
||||
i = 1
|
||||
j = 1
|
||||
|
||||
@ -29,9 +29,22 @@
|
||||
write(*, '(100(F16.10,X))') -dm_tmp(:,i)
|
||||
enddo
|
||||
|
||||
print *, ' Transition density matrix AO'
|
||||
do i = 1, ao_num
|
||||
write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1)
|
||||
enddo
|
||||
stop
|
||||
|
||||
thr_d = 1.d-6
|
||||
thr_nd = 1.d-6
|
||||
thr_deg = 1.d-3
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
if(dabs(dm_tmp(j,i)).lt.thr_d)then
|
||||
dm_tmp(j,i) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
! if(n_core_orb.ne.0)then
|
||||
! call diag_mat_per_fock_degen_core( fock_diag, dm_tmp, list_core, n_core_orb, mo_num, thr_d, thr_nd, thr_deg &
|
||||
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
|
||||
|
||||
@ -90,6 +90,7 @@
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'tc_bi_ortho_dipole(3) elec = ',tc_bi_ortho_dipole(3,1)
|
||||
|
||||
nuclei_part = 0.d0
|
||||
do m = 1, 3
|
||||
|
||||
@ -91,7 +91,7 @@
|
||||
print *, ' parameters for nuclei jastrow'
|
||||
print *, ' i, Z, j1b_pen, j1b_pen_coef'
|
||||
do i = 1, nucl_num
|
||||
write(*,"(I4, 2x, 3(E15.7, 2X))") i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
|
||||
write(*,'(I4, 2x, 3(E15.7, 2X))') i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -8,15 +8,15 @@ function run_Ne() {
|
||||
rm -rf Ne_tc_scf
|
||||
echo Ne > Ne.xyz
|
||||
qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
|
||||
qp run scf
|
||||
qp run scf
|
||||
|
||||
qp set ao_two_e_erf_ints mu_erf 0.87
|
||||
qp set hamiltonian mu_erf 0.87
|
||||
qp set tc_keywords j1b_type 3
|
||||
qp set tc_keywords j1b_pen [1.5]
|
||||
qp set tc_keywords bi_ortho True
|
||||
qp set tc_keywords j1b_pen [1.5]
|
||||
qp set tc_keywords bi_ortho True
|
||||
qp set tc_keywords test_cycle_tc True
|
||||
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
eref=-128.552134
|
||||
energy="$(qp get tc_scf bitc_energy)"
|
||||
eq $energy $eref 1e-6
|
||||
@ -24,22 +24,22 @@ function run_Ne() {
|
||||
|
||||
|
||||
@test "Ne" {
|
||||
run_Ne
|
||||
run_Ne
|
||||
}
|
||||
|
||||
function run_C() {
|
||||
rm -rf C_tc_scf
|
||||
echo C > C.xyz
|
||||
qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
|
||||
qp run scf
|
||||
qp run scf
|
||||
|
||||
qp set ao_two_e_erf_ints mu_erf 0.87
|
||||
qp set hamiltonian mu_erf 0.87
|
||||
qp set tc_keywords j1b_type 3
|
||||
qp set tc_keywords j1b_pen [1.5]
|
||||
qp set tc_keywords bi_ortho True
|
||||
qp set tc_keywords j1b_pen [1.5]
|
||||
qp set tc_keywords bi_ortho True
|
||||
qp set tc_keywords test_cycle_tc True
|
||||
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
eref=-37.691254356408791
|
||||
energy="$(qp get tc_scf bitc_energy)"
|
||||
eq $energy $eref 1e-6
|
||||
@ -47,7 +47,7 @@ function run_C() {
|
||||
|
||||
|
||||
@test "C" {
|
||||
run_C
|
||||
run_C
|
||||
}
|
||||
|
||||
|
||||
@ -55,15 +55,15 @@ function run_O() {
|
||||
rm -rf O_tc_scf
|
||||
echo O > O.xyz
|
||||
qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
|
||||
qp run scf
|
||||
qp run scf
|
||||
|
||||
qp set ao_two_e_erf_ints mu_erf 0.87
|
||||
qp set hamiltonian mu_erf 0.87
|
||||
qp set tc_keywords j1b_type 3
|
||||
qp set tc_keywords j1b_pen [1.5]
|
||||
qp set tc_keywords bi_ortho True
|
||||
qp set tc_keywords j1b_pen [1.5]
|
||||
qp set tc_keywords bi_ortho True
|
||||
qp set tc_keywords test_cycle_tc True
|
||||
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
eref=-74.814687229354590
|
||||
energy="$(qp get tc_scf bitc_energy)"
|
||||
eq $energy $eref 1e-6
|
||||
@ -71,7 +71,7 @@ function run_O() {
|
||||
|
||||
|
||||
@test "O" {
|
||||
run_O
|
||||
run_O
|
||||
}
|
||||
|
||||
|
||||
@ -79,16 +79,16 @@ function run_O() {
|
||||
function run_ch2() {
|
||||
rm -rf ch2_tc_scf
|
||||
cp ${QP_ROOT}/tests/input/ch2.xyz .
|
||||
qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
|
||||
qp run scf
|
||||
qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
|
||||
qp run scf
|
||||
|
||||
qp set ao_two_e_erf_ints mu_erf 0.87
|
||||
qp set hamiltonian mu_erf 0.87
|
||||
qp set tc_keywords j1b_type 3
|
||||
qp set tc_keywords j1b_pen '[1.5,10000,10000]'
|
||||
qp set tc_keywords bi_ortho True
|
||||
qp set tc_keywords test_cycle_tc True
|
||||
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
eref=-38.903247818077737
|
||||
energy="$(qp get tc_scf bitc_energy)"
|
||||
eq $energy $eref 1e-6
|
||||
@ -96,6 +96,6 @@ function run_ch2() {
|
||||
|
||||
|
||||
@test "ch2" {
|
||||
run_ch2
|
||||
run_ch2
|
||||
}
|
||||
|
||||
|
||||
@ -239,7 +239,7 @@ subroutine rh_tcscf_diis()
|
||||
write(json_unit, json_real_fmt) ' delta Energy ', e_delta
|
||||
write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS
|
||||
write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf
|
||||
write(json_unit, json_int_fmt) ' DIIS ', dim_DIIS
|
||||
write(json_unit, json_int_fmtx) ' DIIS ', dim_DIIS
|
||||
write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
|
||||
call unlock_io
|
||||
|
||||
|
||||
@ -402,6 +402,7 @@ subroutine print_energy_and_mos(good_angles)
|
||||
print *, ' TC energy = ', TC_HF_energy
|
||||
print *, ' TC SCF energy gradient = ', grad_non_hermit
|
||||
print *, ' Max angle Left/right = ', max_angle_left_right
|
||||
call print_angles_tc()
|
||||
|
||||
if(max_angle_left_right .lt. thresh_lr_angle) then
|
||||
print *, ' Maximum angle BELOW 45 degrees, everthing is OK !'
|
||||
|
||||
@ -30,9 +30,22 @@ subroutine main()
|
||||
|
||||
allocate(Sl(mo_num,mo_num), Sr(mo_num,mo_num), Pf(mo_num,mo_num))
|
||||
|
||||
call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
, mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
|
||||
, 0.d0, Sl, size(Sl, 1) )
|
||||
|
||||
call LTxSxR(ao_num, mo_num, mo_l_coef, ao_overlap, mo_r_coef, Sl)
|
||||
!call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
|
||||
! , 0.d0, Sl, size(Sl, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' left-right orthog matrix:'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))') Sl(:,i)
|
||||
enddo
|
||||
|
||||
call LTxSxR(ao_num, mo_num, mo_l_coef, ao_overlap, mo_l_coef, Sl)
|
||||
!call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
|
||||
! , 0.d0, Sl, size(Sl, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' left-orthog matrix:'
|
||||
@ -40,9 +53,10 @@ subroutine main()
|
||||
write(*,'(100(F8.4,X))') Sl(:,i)
|
||||
enddo
|
||||
|
||||
call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
, mo_r_coef, size(mo_r_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
|
||||
, 0.d0, Sr, size(Sr, 1) )
|
||||
call LTxSxR(ao_num, mo_num, mo_r_coef, ao_overlap, mo_r_coef, Sr)
|
||||
! call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_r_coef, size(mo_r_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
|
||||
! , 0.d0, Sr, size(Sr, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' right-orthog matrix:'
|
||||
|
||||
@ -1,5 +1,4 @@
|
||||
fci
|
||||
mo_two_e_erf_ints
|
||||
aux_quantities
|
||||
hartree_fock
|
||||
two_body_rdm
|
||||
|
||||
168
src/tools/attachement_orb.irp.f
Normal file
168
src/tools/attachement_orb.irp.f
Normal file
@ -0,0 +1,168 @@
|
||||
program molden_detachment_attachment
|
||||
implicit none
|
||||
read_wf=.True.
|
||||
touch read_wf
|
||||
call molden_attachment
|
||||
end
|
||||
|
||||
subroutine molden_attachment
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Produces a Molden file
|
||||
END_DOC
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
integer :: i,j,k,l
|
||||
double precision, parameter :: a0 = 0.529177249d0
|
||||
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
output=trim(ezfio_filename)//'.attachement.mol'
|
||||
print*,'output = ',trim(output)
|
||||
|
||||
i_unit_output = getUnitAndOpen(output,'w')
|
||||
|
||||
write(i_unit_output,'(A)') '[Molden Format]'
|
||||
|
||||
write(i_unit_output,'(A)') '[Atoms] Angs'
|
||||
do i = 1, nucl_num
|
||||
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
|
||||
trim(element_name(int(nucl_charge(i)))), &
|
||||
i, &
|
||||
int(nucl_charge(i)), &
|
||||
nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
|
||||
enddo
|
||||
|
||||
write(i_unit_output,'(A)') '[GTO]'
|
||||
|
||||
character*(1) :: character_shell
|
||||
integer :: i_shell,i_prim,i_ao
|
||||
integer :: iorder(ao_num)
|
||||
integer :: nsort(ao_num)
|
||||
|
||||
i_shell = 0
|
||||
i_prim = 0
|
||||
do i=1,nucl_num
|
||||
write(i_unit_output,*) i, 0
|
||||
do j=1,nucl_num_shell_aos(i)
|
||||
i_shell +=1
|
||||
i_ao = nucl_list_shell_aos(i,j)
|
||||
character_shell = trim(ao_l_char(i_ao))
|
||||
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
|
||||
do k = 1, ao_prim_num(i_ao)
|
||||
i_prim +=1
|
||||
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
|
||||
enddo
|
||||
l = i_ao
|
||||
do while ( ao_l(l) == ao_l(i_ao) )
|
||||
nsort(l) = i*10000 + j*100
|
||||
l += 1
|
||||
if (l > ao_num) exit
|
||||
enddo
|
||||
enddo
|
||||
write(i_unit_output,*)''
|
||||
enddo
|
||||
|
||||
|
||||
do i=1,ao_num
|
||||
iorder(i) = i
|
||||
! p
|
||||
if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 1
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 2
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 3
|
||||
! d
|
||||
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 1
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 2
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||
nsort(i) += 3
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 4
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 5
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 6
|
||||
! f
|
||||
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 1
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 2
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
|
||||
nsort(i) += 3
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 4
|
||||
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 5
|
||||
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 6
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||
nsort(i) += 7
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
|
||||
nsort(i) += 8
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 9
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 10
|
||||
! g
|
||||
else if ((ao_power(i,1) == 4 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 1
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 4 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 2
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 4 )) then
|
||||
nsort(i) += 3
|
||||
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 4
|
||||
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 5
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 6
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 7
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
|
||||
nsort(i) += 8
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 3 )) then
|
||||
nsort(i) += 9
|
||||
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||
nsort(i) += 10
|
||||
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||
nsort(i) += 11
|
||||
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 2 )) then
|
||||
nsort(i) += 12
|
||||
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 13
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
|
||||
nsort(i) += 14
|
||||
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
|
||||
nsort(i) += 15
|
||||
endif
|
||||
enddo
|
||||
|
||||
call isort(nsort,iorder,ao_num)
|
||||
write(i_unit_output,'(A)') '[MO]'
|
||||
integer :: istate
|
||||
istate = 2
|
||||
do i=1,n_dettachment(istate)
|
||||
write (i_unit_output,*) 'Sym= 1'
|
||||
write (i_unit_output,*) 'Ene=', dettachment_numbers_sorted(i,istate)
|
||||
write (i_unit_output,*) 'Spin= Alpha'
|
||||
write (i_unit_output,*) 'Occup=', dettachment_numbers_sorted(i,istate)
|
||||
do j=1,ao_num
|
||||
write(i_unit_output, '(I6,2X,ES20.10)') j, dettachment_orbitals(iorder(j),i,istate)
|
||||
enddo
|
||||
enddo
|
||||
do i=1,n_attachment(istate)
|
||||
write (i_unit_output,*) 'Sym= 1'
|
||||
write (i_unit_output,*) 'Ene=', attachment_numbers_sorted(i,istate)
|
||||
write (i_unit_output,*) 'Spin= Alpha'
|
||||
write (i_unit_output,*) 'Occup=', attachment_numbers_sorted(i,istate)
|
||||
do j=1,ao_num
|
||||
write(i_unit_output, '(I6,2X,ES20.10)') j, attachment_orbitals(iorder(j),i,istate)
|
||||
enddo
|
||||
enddo
|
||||
close(i_unit_output)
|
||||
end
|
||||
|
||||
1
src/trexio/LIB
Normal file
1
src/trexio/LIB
Normal file
@ -0,0 +1 @@
|
||||
-ltrexio
|
||||
@ -123,7 +123,7 @@
|
||||
state_av_act_2_rdm_spin_trace_mo = state_av_act_2_rdm_ab_mo &
|
||||
+ state_av_act_2_rdm_aa_mo &
|
||||
+ state_av_act_2_rdm_bb_mo
|
||||
|
||||
!
|
||||
! call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
call wall_time(wall_2)
|
||||
|
||||
@ -2,7 +2,7 @@ program test_2_rdm
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
! call routine_active_only
|
||||
call routine_active_only
|
||||
call routine_full_mos
|
||||
end
|
||||
|
||||
|
||||
1
src/zmq/LIB
Normal file
1
src/zmq/LIB
Normal file
@ -0,0 +1 @@
|
||||
-lf77zmq -lzmq
|
||||
Loading…
Reference in New Issue
Block a user