mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-16 04:31:32 +02:00
commit
2eab7ed0c6
2
.github/workflows/compilation.yml
vendored
2
.github/workflows/compilation.yml
vendored
@ -48,6 +48,8 @@ jobs:
|
||||
./configure -i docopt || :
|
||||
./configure -i resultsFile || :
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||||
./configure -i bats || :
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||||
./configure -i trexio-nohdf5 || :
|
||||
./configure -i qmckl || :
|
||||
./configure -c ./config/gfortran_debug.cfg
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||||
- name: Compilation
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||||
run: |
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||||
|
11
.github/workflows/configuration.yml
vendored
11
.github/workflows/configuration.yml
vendored
@ -22,7 +22,7 @@ jobs:
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||||
- uses: actions/checkout@v3
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||||
- name: Install dependencies
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||||
run: |
|
||||
sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config
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sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config libhdf5-dev
|
||||
- name: zlib
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||||
run: |
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||||
./configure -i zlib || echo OK
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||||
@ -50,6 +50,15 @@ jobs:
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- name: bats
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||||
run: |
|
||||
./configure -i bats || echo OK
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||||
- name: trexio-nohdf5
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||||
run: |
|
||||
./configure -i trexio-nohdf5 || echo OK
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||||
- name: trexio
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||||
run: |
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||||
./configure -i trexio || echo OK
|
||||
- name: qmckl
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||||
run: |
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./configure -i qmckl || echo OK
|
||||
- name: Final check
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||||
run: |
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||||
./configure -c config/gfortran_debug.cfg
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||||
|
@ -10,7 +10,8 @@
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||||
- Added many types of integrals
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||||
- Accelerated four-index transformation
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||||
- Added transcorrelated SCF
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||||
- Added transcorrelated CIPSI
|
||||
- Added bi-orthonormal transcorrelated CIPSI
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||||
- Added Cholesky decomposition of AO integrals
|
||||
- Added CCSD and CCSD(T)
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||||
- Added MO localization
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||||
- Changed coupling parameters for ROHF
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||||
@ -20,7 +21,7 @@
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||||
- Removed cryptokit dependency in OCaml
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||||
- Using now standard convention in RDM
|
||||
- Added molecular properties
|
||||
- [ ] Added GTOs with complex exponent
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- Added GTOs with complex exponent
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||||
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||||
*** TODO: take from dev
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||||
- Updated version of f77-zmq
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||||
|
@ -97,6 +97,8 @@ if [[ $dets -eq 1 ]] ; then
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rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
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rm --force -- ${ezfio}/determinants/n_det_qp_edit
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||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
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||||
rm --force -- ${ezfio}/tc_bi_ortho/psi_{l,r}_coef_bi_ortho.gz
|
||||
|
||||
fi
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||||
|
||||
if [[ $mos -eq 1 ]] ; then
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||||
|
@ -46,7 +46,7 @@ def main(arguments):
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append_bats(dirname, filenames)
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||||
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)
|
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l_bats = [y for _, y in sorted(l_bats)]
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||||
|
||||
@ -67,6 +67,7 @@ def main(arguments):
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os.system(test+" python3 bats_to_sh.py "+bats_file+
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"| bash")
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else:
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# print(" ".join(["bats", "--verbose-run", "--trace", bats_file]))
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subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)
|
||||
|
||||
|
||||
|
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
|
||||
|
@ -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
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
|
||||
|
66
config/ifort_2021_debug.cfg
Normal file
66
config/ifort_2021_debug.cfg
Normal 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
|
||||
|
@ -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
67
configure
vendored
@ -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."
|
||||
|
File diff suppressed because it is too large
Load Diff
5
data/basis/none
Normal file
5
data/basis/none
Normal file
@ -0,0 +1,5 @@
|
||||
$DATA
|
||||
|
||||
HYDROGEN
|
||||
|
||||
$END
|
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
|
23
etc/qp.rc
23
etc/qp.rc
@ -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
2
external/ezfio
vendored
@ -1 +1 @@
|
||||
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
|
||||
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3
|
2
external/irpf90
vendored
2
external/irpf90
vendored
@ -1 +1 @@
|
||||
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
|
||||
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
|
@ -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 [
|
||||
( |