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Merge pull request #297 from QuantumPackage/dev-stable
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Dev stable
This commit is contained in:
Anthony Scemama 2023-10-23 15:23:43 +02:00 committed by GitHub
commit 2eab7ed0c6
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GPG Key ID: 4AEE18F83AFDEB23
519 changed files with 69824 additions and 8243 deletions
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2
.github/workflows/compilation.yml vendored
View File

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

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

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

5
RELEASE_NOTES.org
View File

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

2
bin/qp_reset
View File

@ -97,6 +97,8 @@ if [[ $dets -eq 1 ]] ; then
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
rm --force -- ${ezfio}/determinants/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

3
bin/qp_test
View File

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

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

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

2
config/gfortran_armpl.cfg
View File

@ -14,7 +14,7 @@
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
LAPACK_LIB : -larmpl_lp64
LAPACK_LIB : -larmpl_lp64_mp
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

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

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

2
config/ifort_2019_debug.cfg
View File

@ -7,7 +7,7 @@
#
[COMMON]
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
View File

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

66
config/ifort_2021_debug.cfg Normal file
View File

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

2
config/ifort_2021_xHost.cfg
View File

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

67
configure vendored
View File

@ -9,6 +9,8 @@ echo "QP_ROOT="$QP_ROOT
unset CC
unset CCXX
TREXIO_VERSION=2.3.2
# Force GCC instead of ICC for dependencies
export CC=gcc
@ -189,7 +191,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl"
fi
@ -203,6 +205,57 @@ for PACKAGE in ${PACKAGES} ; do
mv ninja "\${QP_ROOT}"/bin/
EOF
elif [[ ${PACKAGE} = trexio-nohdf5 ]] ; then
VERSION=$TREXIO_VERSION
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
rm -rf trexio-${VERSION}
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
make -j 8 && make -j 8 check && make -j 8 install
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
mv ninja "\${QP_ROOT}"/bin/
EOF
elif [[ ${PACKAGE} = trexio ]] ; then
VERSION=$TREXIO_VERSION
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
rm -rf trexio-${VERSION}
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
make -j 8 && make -j 8 check && make -j 8 install
EOF
elif [[ ${PACKAGE} = qmckl ]] ; then
VERSION=0.5.4
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
rm -rf qmckl-${VERSION}
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
cd qmckl-${VERSION}
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
make && make -j 4 check && make install
EOF
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
VERSION=0.5.4
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
rm -rf qmckl-${VERSION}
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
cd qmckl-${VERSION}
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
make && make -j 4 check && make install
EOF
elif [[ ${PACKAGE} = gmp ]] ; then
@ -338,6 +391,18 @@ if [[ ${ZEROMQ} = $(not_found) ]] ; then
fail
fi
TREXIO=$(find_lib -ltrexio)
if [[ ${TREXIO} = $(not_found) ]] ; then
error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
fail
fi
QMCKL=$(find_lib -lqmckl)
if [[ ${QMCKL} = $(not_found) ]] ; then
error "QMCkl (qmckl | qmckl-intel) is not installed."
fail
fi
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
if [[ ${F77ZMQ} = $(not_found) ]] ; then
error "Fortran binding of ZeroMQ (f77zmq) is not installed."

696
data/basis/cc-pv5z_ecp_bfd
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5
data/basis/none Normal file
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@ -0,0 +1,5 @@
$DATA
HYDROGEN
$END

920
data/pseudo/def2 Normal file
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@ -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

23
etc/qp.rc
View File

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

2
external/ezfio vendored

@ -1 +1 @@
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6

53
ocaml/Input_ao_basis.ml
View File

@ -44,8 +44,12 @@ end = struct
let get_default = Qpackage.get_ezfio_default "ao_basis";;
let read_ao_basis () =
Ezfio.get_ao_basis_ao_basis ()
|> AO_basis_name.of_string
let result =
Ezfio.get_ao_basis_ao_basis ()
in
if result <> "None" then
AO_basis_name.of_string result
else failwith "No basis"
;;
let read_ao_num () =
@ -192,7 +196,7 @@ end = struct
ao_expo ;
ao_cartesian ;
ao_normalized ;
primitives_normalized ;
primitives_normalized ;
} = b
in
write_md5 b ;
@ -207,7 +211,7 @@ end = struct
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
let ao_nucl =
let ao_nucl =
Array.to_list ao_nucl
|> list_map Nucl_number.to_int
in
@ -215,7 +219,7 @@ end = struct
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
let ao_power =
let l = Array.to_list ao_power in
let l = Array.to_list ao_power in
List.concat [
(