mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-11 22:23:31 +01:00
commit
6fba691382
@ -97,6 +97,8 @@ if [[ $dets -eq 1 ]] ; then
|
||||
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
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fi
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if [[ $mos -eq 1 ]] ; then
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||||
|
62
config/flang_avx.cfg
Normal file
62
config/flang_avx.cfg
Normal file
@ -0,0 +1,62 @@
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||||
# Common flags
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||||
##############
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||||
#
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||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
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# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
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# -I . : Include the curent directory (Mandatory)
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#
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# --ninja : Allow the utilisation of ninja. (Mandatory)
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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#
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[COMMON]
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FC : flang -ffree-line-length-none -I . -mavx -g -fPIC
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LAPACK_LIB : -llapack -lblas
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
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||||
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||||
# Global options
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||||
################
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||||
#
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||||
# 1 : Activate
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||||
# 0 : Deactivate
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||||
#
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||||
[OPTION]
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||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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||||
CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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||||
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||||
# Optimization flags
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||||
####################
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||||
#
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||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
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||||
# It also enables optimizations that are not valid
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||||
# for all standard-compliant programs. It turns on
|
||||
# -ffast-math and the Fortran-specific
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||||
# -fno-protect-parens and -fstack-arrays.
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[OPT]
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FCFLAGS : -Ofast -mavx
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -Ofast
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||||
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# Debugging flags
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#################
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#
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# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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#
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||||
[DEBUG]
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||||
FCFLAGS : -fcheck=all -g
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||||
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -fopenmp
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IRPF90_FLAGS : --openmp
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|
62
config/gfortran10.cfg
Normal file
62
config/gfortran10.cfg
Normal file
@ -0,0 +1,62 @@
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# Common flags
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##############
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||||
#
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# -ffree-line-length-none : Needed for IRPF90 which produces long lines
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# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
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# -I . : Include the curent directory (Mandatory)
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#
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# --ninja : Allow the utilisation of ninja. (Mandatory)
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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||||
#
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[COMMON]
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FC : gfortran-10 -g -ffree-line-length-none -I . -fPIC
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LAPACK_LIB : -lblas -llapack
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
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|
||||
# Global options
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||||
################
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||||
#
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||||
# 1 : Activate
|
||||
# 0 : Deactivate
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||||
#
|
||||
[OPTION]
|
||||
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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||||
CACHE : 0 ; Enable cache_compile.py
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||||
OPENMP : 1 ; Append OpenMP flags
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||||
|
||||
# Optimization flags
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||||
####################
|
||||
#
|
||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
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||||
# It also enables optimizations that are not valid
|
||||
# for all standard-compliant programs. It turns on
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||||
# -ffast-math and the Fortran-specific
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||||
# -fno-protect-parens and -fstack-arrays.
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||||
[OPT]
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||||
FCFLAGS : -Ofast
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||||
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# Profiling flags
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||||
#################
|
||||
#
|
||||
[PROFILE]
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||||
FC : -p -g
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FCFLAGS : -Ofast
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# Debugging flags
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||||
#################
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#
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# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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#
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[DEBUG]
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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
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||||
# OpenMP flags
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||||
#################
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#
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[OPENMP]
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FC : -fopenmp
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IRPF90_FLAGS : --openmp
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|
62
config/gfortran_mpi_mkl.cfg
Normal file
62
config/gfortran_mpi_mkl.cfg
Normal file
@ -0,0 +1,62 @@
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# Common flags
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||||
##############
|
||||
#
|
||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
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||||
# -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)
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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||||
#
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[COMMON]
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FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
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LAPACK_LIB : -lblas -llapack
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
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||||
|
||||
# Global options
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||||
################
|
||||
#
|
||||
# 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
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||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
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||||
FCFLAGS : -Ofast -msse4.2
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||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
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||||
# -g : Extra debugging information
|
||||
#
|
||||
[DEBUG]
|
||||
FCFLAGS : -fcheck=all -g
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||||
|
||||
# OpenMP flags
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||||
#################
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||||
#
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||||
[OPENMP]
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||||
FC : -fopenmp
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||||
IRPF90_FLAGS : --openmp
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||||
|
63
config/ifort_2019_avx_notz.cfg
Normal file
63
config/ifort_2019_avx_notz.cfg
Normal file
@ -0,0 +1,63 @@
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||||
# Common flags
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||||
##############
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||||
#
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||||
# -mkl=[parallel|sequential] : Use the MKL library
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||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
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||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
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||||
[COMMON]
|
||||
FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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||||
IRPF90 : irpf90
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||||
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL -DSET_NESTED
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||||
|
||||
# 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
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||||
# -O2 : O3 not better than O2.
|
||||
# -ip : Inter-procedural optimizations
|
||||
# -ftz : Flushes denormal results to zero
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||||
#
|
||||
[OPT]
|
||||
FC : -traceback
|
||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
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||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -traceback : Activate backtrace on runtime
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||||
# -fpe0 : All floating point exaceptions
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||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
# -xSSE2 : Valgrind needs a very simple x86 executable
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||||
#
|
||||
[DEBUG]
|
||||
FC : -g -traceback
|
||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
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||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
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FC : -qopenmp
|
||||
IRPF90_FLAGS : --openmp
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|
@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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LAPACK_LIB : -mkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED
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|
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|
63
config/ifort_2021_avx_notz.cfg
Normal file
63
config/ifort_2021_avx_notz.cfg
Normal file
@ -0,0 +1,63 @@
|
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# Common flags
|
||||
##############
|
||||
#
|
||||
# -mkl=[parallel|sequential] : Use the MKL library
|
||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL
|
||||
|
||||
# Global options
|
||||
################
|
||||
#
|
||||
# 1 : Activate
|
||||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 0 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
# Optimization flags
|
||||
####################
|
||||
#
|
||||
# -xHost : Compile a binary optimized for the current architecture
|
||||
# -O2 : O3 not better than O2.
|
||||
# -ip : Inter-procedural optimizations
|
||||
# -ftz : Flushes denormal results to zero
|
||||
#
|
||||
[OPT]
|
||||
FC : -traceback
|
||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -traceback : Activate backtrace on runtime
|
||||
# -fpe0 : All floating point exaceptions
|
||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
||||
#
|
||||
[DEBUG]
|
||||
FC : -g -traceback
|
||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -qopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
@ -7,7 +7,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
|
||||
|
||||
|
27
configure
vendored
27
configure
vendored
@ -211,9 +211,10 @@ EOF
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
||||
rm -rf trexio-${VERSION}
|
||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --without-hdf5
|
||||
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
|
||||
make -j 8 && make -j 8 check && make -j 8 install
|
||||
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
|
||||
mv ninja "\${QP_ROOT}"/bin/
|
||||
@ -224,20 +225,34 @@ EOF
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
||||
rm -rf trexio-${VERSION}
|
||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT}
|
||||
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
|
||||
make -j 8 && make -j 8 check && make -j 8 install
|
||||
EOF
|
||||
elif [[ ${PACKAGE} = qmckl ]] ; then
|
||||
|
||||
VERSION=0.5.2
|
||||
VERSION=0.5.4
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
|
||||
rm -rf qmckl-${VERSION}
|
||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||
cd qmckl-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
|
||||
make && make -j 4 check && make install
|
||||
EOF
|
||||
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
|
||||
|
||||
VERSION=0.5.4
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
|
||||
rm -rf qmckl-${VERSION}
|
||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||
cd qmckl-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
|
||||
make && make -j 4 check && make install
|
||||
EOF
|
||||
|
||||
@ -378,13 +393,13 @@ fi
|
||||
|
||||
TREXIO=$(find_lib -ltrexio)
|
||||
if [[ ${TREXIO} = $(not_found) ]] ; then
|
||||
error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
|
||||
error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
|
||||
fail
|
||||
fi
|
||||
|
||||
QMCKL=$(find_lib -lqmckl)
|
||||
if [[ ${QMCKL} = $(not_found) ]] ; then
|
||||
error "QMCkl (qmckl) is not installed."
|
||||
error "QMCkl (qmckl | qmckl-intel) is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
920
data/pseudo/def2
Normal file
920
data/pseudo/def2
Normal file
@ -0,0 +1,920 @@
|
||||
$ECP
|
||||
RB-ECP GEN 28 3
|
||||
1 ----- f-ul potential -----
|
||||
-12.3169000 2 3.8431140
|
||||
3 ----- s-f potential -----
|
||||
89.5001980 2 5.0365510
|
||||
0.4937610 2 1.9708490
|
||||
12.3169000 2 3.8431140
|
||||
3 ----- p-f potential -----
|
||||
58.5689740 2 4.2583410
|
||||
0.4317910 2 1.4707090
|
||||
12.3169000 2 3.8431140
|
||||
3 ----- d-f potential -----
|
||||
26.2248980 2 3.0231270
|
||||
0.9628390 2 0.6503830
|
||||
12.3169000 2 3.8431140
|
||||
SR-ECP GEN 28 3
|
||||
1 ----- f-ul potential -----
|
||||
-15.8059920 2 4.6339750
|
||||
3 ----- s-f potential -----
|
||||
135.4794300 2 7.4000740
|
||||
17.5344630 2 3.6063790
|
||||
15.8059920 2 4.6339750
|
||||
3 ----- p-f potential -----
|
||||
88.3597090 2 6.4848680
|
||||
15.3943720 2 3.2880530
|
||||
15.8059920 2 4.6339750
|
||||
3 ----- d-f potential -----
|
||||
29.8889870 2 4.6228410
|
||||
6.6594140 2 2.2469040
|
||||
15.8059920 2 4.6339750
|
||||
Y-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-19.12219811 2 6.5842120
|
||||
-2.43637543 2 3.2921060
|
||||
4 ----- s-f potential -----
|
||||
135.15384412 2 7.4880494
|
||||
15.55244130 2 3.7440247
|
||||
19.12219811 2 6.5842120
|
||||
2.43637543 2 3.2921060
|
||||
4 ----- p-f potential -----
|
||||
87.78499167 2 6.4453772
|
||||
11.56406599 2 3.2226886
|
||||
19.12219811 2 6.5842120
|
||||
2.43637543 2 3.2921060
|
||||
4 ----- d-f potential -----
|
||||
29.70100072 2 4.6584472
|
||||
5.53996847 2 2.3292236
|
||||
19.12219811 2 6.5842120
|
||||
2.43637543 2 3.2921060
|
||||
ZR-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-21.09377605 2 7.5400000
|
||||
-3.08069427 2 3.7700000
|
||||
4 ----- s-f potential -----
|
||||
150.26759106 2 8.2000000
|
||||
18.97621650 2 4.0897278
|
||||
21.09377605 2 7.5400000
|
||||
3.08069427 2 3.7700000
|
||||
4 ----- p-f potential -----
|
||||
99.62212372 2 7.1100000
|
||||
14.16873329 2 3.5967980
|
||||
21.09377605 2 7.5400000
|
||||
3.08069427 2 3.7700000
|
||||
4 ----- d-f potential -----
|
||||
35.04512355 2 5.3500000
|
||||
6.11125948 2 2.4918215
|
||||
21.09377605 2 7.5400000
|
||||
3.08069427 2 3.7700000
|
||||
NB-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-22.92954996 2 8.4900000
|
||||
-3.66630986 2 4.2500000
|
||||
4 ----- s-f potential -----
|
||||
165.17914349 2 8.9000000
|
||||
21.99297437 2 4.4300000
|
||||
22.92954996 2 8.4900000
|
||||
3.66630986 2 4.2500000
|
||||
4 ----- p-f potential -----
|
||||
111.79441445 2 7.7700000
|
||||
16.63348326 2 3.9600000
|
||||
22.92954996 2 8.4900000
|
||||
3.66630986 2 4.2500000
|
||||
4 ----- d-f potential -----
|
||||
38.11224880 2 6.0500000
|
||||
8.03916727 2 2.8400000
|
||||
22.92954996 2 8.4900000
|
||||
3.66630986 2 4.2500000
|
||||
MO-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-24.80517707 2 9.4500000
|
||||
-4.15378155 2 4.7200000
|
||||
4 ----- s-f potential -----
|
||||
180.10310850 2 9.7145938
|
||||
24.99722791 2 4.6805004
|
||||
24.80517707 2 9.4500000
|
||||
4.15378155 2 4.7200000
|
||||
4 ----- p-f potential -----
|
||||
123.77275231 2 8.1421366
|
||||
19.53022800 2 4.6259863
|
||||
24.80517707 2 9.4500000
|
||||
4.15378155 2 4.7200000
|
||||
4 ----- d-f potential -----
|
||||
48.37502229 2 6.6184148
|
||||
8.89205274 2 3.2487516
|
||||
24.80517707 2 9.4500000
|
||||
4.15378155 2 4.7200000
|
||||
TC-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-26.56244747 2 10.4000000
|
||||
-4.58568054 2 5.2000000
|
||||
4 ----- s-f potential -----
|
||||
195.15916591 2 10.4223462
|
||||
28.09260333 2 5.0365160
|
||||
26.56244747 2 10.4000000
|
||||
4.58568054 2 5.2000000
|
||||
4 ----- p-f potential -----
|
||||
135.28456622 2 8.9504494
|
||||
21.80650430 2 4.8544394
|
||||
26.56244747 2 10.4000000
|
||||
4.58568054 2 5.2000000
|
||||
4 ----- d-f potential -----
|
||||
54.32972942 2 6.9456968
|
||||
11.15506795 2 3.9705849
|
||||
26.56244747 2 10.4000000
|
||||
4.58568054 2 5.2000000
|
||||
RU-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-28.34061627 2 11.3600000
|
||||
-4.94462923 2 5.6800000
|
||||
4 ----- s-f potential -----
|
||||
209.82297122 2 11.1052693
|
||||
30.65472642 2 5.4147454
|
||||
28.34061627 2 11.3600000
|
||||
4.94462923 2 5.6800000
|
||||
4 ----- p-f potential -----
|
||||
146.33618228 2 9.7712707
|
||||
24.12787723 2 5.0739908
|
||||
28.34061627 2 11.3600000
|
||||
4.94462923 2 5.6800000
|
||||
4 ----- d-f potential -----
|
||||
67.51589667 2 7.6714231
|
||||
9.87010415 2 4.1365647
|
||||
28.34061627 2 11.3600000
|
||||
4.94462923 2 5.6800000
|
||||
RH-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-30.09345572 2 12.3100000
|
||||
-5.21848192 2 6.1600000
|
||||
4 ----- s-f potential -----
|
||||
225.34775353 2 11.7200000
|
||||
32.82318898 2 5.8200000
|
||||
30.09345572 2 12.3100000
|
||||
5.21848192 2 6.1600000
|
||||
4 ----- p-f potential -----
|
||||
158.70941159 2 10.4200000
|
||||
26.44410049 2 5.4500000
|
||||
30.09345572 2 12.3100000
|
||||
5.21848192 2 6.1600000
|
||||
4 ----- d-f potential -----
|
||||
62.75862572 2 8.8200000
|
||||
10.97871947 2 3.8700000
|
||||
30.09345572 2 12.3100000
|
||||
5.21848192 2 6.1600000
|
||||
PD-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-31.92955431 2 13.2700000
|
||||
-5.39821694 2 6.6300000
|
||||
4 ----- s-f potential -----
|
||||
240.22904033 2 12.4300000
|
||||
35.17194347 2 6.1707594
|
||||
31.92955431 2 13.2700000
|
||||
5.39821694 2 6.6300000
|
||||
4 ----- p-f potential -----
|
||||
170.41727605 2 11.0800000
|
||||
28.47213287 2 5.8295541
|
||||
31.92955431 2 13.2700000
|
||||
5.39821694 2 6.6300000
|
||||
4 ----- d-f potential -----
|
||||
69.01384488 2 9.5100000
|
||||
11.75086158 2 4.1397811
|
||||
31.92955431 2 13.2700000
|
||||
5.39821694 2 6.6300000
|
||||
AG-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-33.68992012 2 14.2200000
|
||||
-5.53112021 2 7.1100000
|
||||
4 ----- s-f potential -----
|
||||
255.13936452 2 13.1300000
|
||||
36.86612154 2 6.5100000
|
||||
33.68992012 2 14.2200000
|
||||
5.53112021 2 7.1100000
|
||||
4 ----- p-f potential -----
|
||||
182.18186871 2 11.7400000
|
||||
30.35775148 2 6.2000000
|
||||
33.68992012 2 14.2200000
|
||||
5.53112021 2 7.1100000
|
||||
4 ----- d-f potential -----
|
||||
73.71926087 2 10.2100000
|
||||
12.50211712 2 4.3800000
|
||||
33.68992012 2 14.2200000
|
||||
5.53112021 2 7.1100000
|
||||
CD-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-35.47662555 2 15.1847957
|
||||
-5.61767685 2 7.5923978
|
||||
4 ----- s-f potential -----
|
||||
270.00948324 2 13.8358689
|
||||
38.76730798 2 6.8572704
|
||||
35.47662555 2 15.1847957
|
||||
5.61767685 2 7.5923978
|
||||
4 ----- p-f potential -----
|
||||
193.82962939 2 12.4049710
|
||||
31.89652523 2 6.5677995
|
||||
35.47662555 2 15.1847957
|
||||
5.61767685 2 7.5923978
|
||||
4 ----- d-f potential -----
|
||||
79.19364700 2 10.8969253
|
||||
13.23082674 2 4.6411649
|
||||
35.47662555 2 15.1847957
|
||||
5.61767685 2 7.5923978
|
||||
IN-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-13.72807800 2 12.53905600
|
||||
-18.20686600 2 12.55256100
|
||||
4 ----- s-f potential -----
|
||||
281.12235000 2 15.39282200
|
||||
61.90147000 2 8.05586400
|
||||
13.72807800 2 12.53905600
|
||||
18.20686600 2 12.55256100
|
||||
6 ----- p-f potential -----
|
||||
67.46215400 2 13.92867200
|
||||
134.94925000 2 13.34723400
|
||||
14.74614000 2 7.61413200
|
||||
29.63926200 2 7.31836500
|
||||
13.72807800 2 12.53905600
|
||||
18.20686600 2 12.55256100
|
||||
6 ----- d-f potential -----
|
||||
35.49325400 2 14.03471500
|
||||
53.17877300 2 14.51161600
|
||||
9.17728100 2 5.55055000
|
||||
12.39241000 2 5.05941500
|
||||
13.72807800 2 12.53905600
|
||||
18.20686600 2 12.55256100
|
||||
SN-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-12.57633300 2 12.28234800
|
||||
-16.59594400 2 12.27215000
|
||||
4 ----- s-f potential -----
|
||||
279.98868200 2 17.42041400
|
||||
62.37781000 2 7.63115500
|
||||
12.57633300 2 12.28234800
|
||||
16.59594400 2 12.27215000
|
||||
6 ----- p-f potential -----
|
||||
66.16252300 2 16.13102400
|
||||
132.17439600 2 15.62807700
|
||||
16.33941700 2 7.32560800
|
||||
32.48895900 2 6.94251900
|
||||
12.57633300 2 12.28234800
|
||||
16.59594400 2 12.27215000
|
||||
6 ----- d-f potential -----
|
||||
36.38744100 2 15.51497600
|
||||
54.50784100 2 15.18816000
|
||||
8.69682300 2 5.45602400
|
||||
12.84020800 2 5.36310500
|
||||
12.57633300 2 12.28234800
|
||||
16.59594400 2 12.27215000
|
||||
SB-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-15.36680100 2 14.44497800
|
||||
-20.29613800 2 14.44929500
|
||||
4 ----- s-f potential -----
|
||||
281.07158100 2 16.33086500
|
||||
61.71660400 2 8.55654200
|
||||
15.36680100 2 14.44497800
|
||||
20.29613800 2 14.44929500
|
||||
6 ----- p-f potential -----
|
||||
67.45738000 2 14.47033700
|
||||
134.93350300 2 13.81619400
|
||||
14.71634400 2 8.42492400
|
||||
29.51851200 2 8.09272800
|
||||
15.36680100 2 14.44497800
|
||||
20.29613800 2 14.44929500
|
||||
6 ----- d-f potential -----
|
||||
35.44781500 2 14.88633100
|
||||
53.14346600 2 15.14631900
|
||||
9.17922300 2 5.90826700
|
||||
13.24025300 2 5.59432200
|
||||
15.36680100 2 14.44497800
|
||||
20.29613800 2 14.44929500
|
||||
TE-ECP GEN 28 3
|
||||
2 ----- f-ul potential -----
|
||||
-15.74545000 2 15.20616800
|
||||
-20.74244800 2 15.20170200
|
||||
4 ----- s-f potential -----
|
||||
281.04584300 2 16.81447300
|
||||
61.62065600 2 8.79352600
|
||||
15.74545000 2 15.20616800
|
||||
20.74244800 2 15.20170200
|
||||
6 ----- p-f potential -----
|
||||
67.44946400 2 14.87780100
|
||||
134.90430400 2 14.26973100
|
||||
14.68954700 2 8.72443500
|
||||
29.41506300 2 8.29151500
|
||||
15.74545000 2 15.20616800
|
||||
20.74244800 2 15.20170200
|
||||
6 ----- d-f potential -----
|
||||
35.43205700 2 15.20500800
|
||||
53.13568700 2 15.22584800
|
||||
9.06980200 2 6.07176900
|
||||
13.12230400 2 5.80476000
|
||||
15.74545000 2 15.20616800
|
||||
20.74244800 2 15.20170200
|
||||
I-ECP GEN 28 3
|
||||
4 ----- f-ul potential -----
|
||||
-21.84204000 2 19.45860900
|
||||
-28.46819100 2 19.34926000
|
||||
-0.24371300 2 4.82376700
|
||||
-0.32080400 2 4.88431500
|
||||
7 ----- s-f potential -----
|
||||
49.99429300 2 40.01583500
|
||||
281.02531700 2 17.42974700
|
||||
61.57332600 2 9.00548400
|
||||
21.84204000 2 19.45860900
|
||||
28.46819100 2 19.34926000
|
||||
0.24371300 2 4.82376700
|
||||
0.32080400 2 4.88431500
|
||||
8 ----- p-f potential -----
|
||||
67.44284100 2 15.35546600
|
||||
134.88113700 2 14.97183300
|
||||
14.67505100 2 8.96016400
|
||||
29.37566600 2 8.25909600
|
||||
21.84204000 2 19.45860900
|
||||
28.46819100 2 19.34926000
|
||||
0.24371300 2 4.82376700
|
||||
0.32080400 2 4.88431500
|
||||
10 ----- d-f potential -----
|
||||
35.43952900 2 15.06890800
|
||||
53.17605700 2 14.55532200
|
||||
9.06719500 2 6.71864700
|
||||
13.20693700 2 6.45639300
|
||||
0.08933500 2 1.19177900
|
||||
0.05238000 2 1.29115700
|
||||
21.84204000 2 19.45860900
|
||||
28.46819100 2 19.34926000
|
||||
0.24371300 2 4.82376700
|
||||
0.32080400 2 4.88431500
|
||||
XE-ECP GEN 28 3
|
||||
4 ----- f-ul potential -----
|
||||
-23.08929500 2 20.88155700
|
||||
-30.07447500 2 20.78344300
|
||||
-0.28822700 2 5.25338900
|
||||
-0.38692400 2 5.36118800
|
||||
7 ----- s-f potential -----
|
||||
49.99796200 2 40.00518400
|
||||
281.01330300 2 17.81221400
|
||||
61.53825500 2 9.30415000
|
||||
23.08929500 2 20.88155700
|
||||
30.07447500 2 20.78344300
|
||||
0.28822700 2 5.25338900
|
||||
0.38692400 2 5.36118800
|
||||
8 ----- p-f potential -----
|
||||
67.43914200 2 15.70177200
|
||||
134.87471100 2 15.25860800
|
||||
14.66330000 2 9.29218400
|
||||
29.35473000 2 8.55900300
|
||||
23.08929500 2 20.88155700
|
||||
30.07447500 2 20.78344300
|
||||
0.28822700 2 5.25338900
|
||||
0.38692400 2 5.36118800
|
||||
10 ----- d-f potential -----
|
||||
35.43690800 2 15.18560000
|
||||
53.19577200 2 14.28450000
|
||||
9.04623200 2 7.12188900
|
||||
13.22368100 2 6.99196300
|
||||
0.08485300 2 0.62394600
|
||||
0.04415500 2 0.64728400
|
||||
23.08929500 2 20.88155700
|
||||
30.07447500 2 20.78344300
|
||||
0.28822700 2 5.25338900
|
||||
0.38692400 2 5.36118800
|
||||
CS-ECP GEN 46 3
|
||||
1 ----- f-ul potential -----
|
||||
-28.8843090 2 3.1232690
|
||||
3 ----- s-f potential -----
|
||||
84.5477300 2 4.0797500
|
||||
16.6541730 2 2.4174060
|
||||
28.8843090 2 3.1232690
|
||||
3 ----- p-f potential -----
|
||||
157.0490590 2 5.5140800
|
||||
26.4233070 2 2.1603160
|
||||
28.8843090 2 3.1232690
|
||||
3 ----- d-f potential -----
|
||||
13.1727530 2 1.8074100
|
||||
3.3428330 2 0.8581820
|
||||
28.8843090 2 3.1232690
|
||||
BA-ECP GEN 46 3
|
||||
1 ----- f-ul potential -----
|
||||
-33.4731740 2 3.5894650
|
||||
3 ----- s-f potential -----
|
||||
427.8458160 2 9.5269860
|
||||
204.4175300 2 4.4875100
|
||||
33.4731740 2 3.5894650
|
||||
3 ----- p-f potential -----
|
||||
293.6058640 2 8.3159300
|
||||
294.1933160 2 4.2922170
|
||||
33.4731740 2 3.5894650
|
||||
3 ----- d-f potential -----
|
||||
112.5504020 2 5.9161080
|
||||
181.7826210 2 2.8748420
|
||||
33.4731740 2 3.5894650
|
||||
LA-ECP GEN 46 3
|
||||
1 ----- f-ul potential -----
|
||||
-36.0100160 2 4.0286000
|
||||
3 ----- s-f potential -----
|
||||
91.9321770 2 3.3099000
|
||||
-3.7887640 2 1.6550000
|
||||
36.0100160 2 4.0286000
|
||||
3 ----- p-f potential -----
|
||||
63.7594860 2 2.8368000
|
||||
-0.6479580 2 1.4184000
|
||||
36.0100160 2 4.0286000
|
||||
3 ----- d-f potential -----
|
||||
36.1161730 2 2.0213000
|
||||
0.2191140 2 1.0107000
|
||||
36.0100160 2 4.0286000
|
||||
CE-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
580.08345700 2 20.13782900
|
||||
1 ----- p-h potential -----
|
||||
310.30283300 2 15.99848200
|
||||
1 ----- d-h potential -----
|
||||
167.81394400 2 14.97418700
|
||||
1 ----- f-h potential -----
|
||||
-49.39022900 2 23.40245500
|
||||
1 ----- g-h potential -----
|
||||
-21.33187900 2 16.57055300
|
||||
PR-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
577.57312200 2 20.76627800
|
||||
1 ----- p-h potential -----
|
||||
295.78584600 2 16.07844800
|
||||
1 ----- d-h potential -----
|
||||
150.86705500 2 14.70508900
|
||||
1 ----- f-h potential -----
|
||||
-48.73676600 2 23.37896900
|
||||
1 ----- g-h potential -----
|
||||
-22.32948800 2 17.44713800
|
||||
ND-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
574.37098000 2 21.35226700
|
||||
1 ----- p-h potential -----
|
||||
280.94644000 2 16.11926500
|
||||
1 ----- d-h potential -----
|
||||
138.67062700 2 14.49410300
|
||||
1 ----- f-h potential -----
|
||||
-47.52266800 2 23.18386000
|
||||
1 ----- g-h potential -----
|
||||
-23.34458700 2 18.34417400
|
||||
PM-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
575.39574900 2 21.94286500
|
||||
1 ----- p-h potential -----
|
||||
281.70451400 2 16.55516100
|
||||
1 ----- d-h potential -----
|
||||
123.52473700 2 13.96030800
|
||||
1 ----- f-h potential -----
|
||||
-50.74151100 2 24.03354600
|
||||
1 ----- g-h potential -----
|
||||
-24.37251000 2 19.26024500
|
||||
SM-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
572.98533200 2 22.34447100
|
||||
1 ----- p-h potential -----
|
||||
272.35914500 2 16.69459000
|
||||
1 ----- d-h potential -----
|
||||
115.29390000 2 13.72770500
|
||||
1 ----- f-h potential -----
|
||||
-51.10839200 2 24.05909200
|
||||
1 ----- g-h potential -----
|
||||
-25.42188500 2 20.19724900
|
||||
EU-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
607.65933100 2 23.47138400
|
||||
1 ----- p-h potential -----
|
||||
264.38547600 2 16.77247900
|
||||
1 ----- d-h potential -----
|
||||
115.38137500 2 13.98134300
|
||||
1 ----- f-h potential -----
|
||||
-49.40079400 2 23.96288800
|
||||
1 ----- g-h potential -----
|
||||
-26.74827300 2 21.23245800
|
||||
GD-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
637.20086900 2 24.60215100
|
||||
1 ----- p-h potential -----
|
||||
261.68960100 2 16.88925000
|
||||
1 ----- d-h potential -----
|
||||
106.85653300 2 13.64335800
|
||||
1 ----- f-h potential -----
|
||||
-50.68359000 2 24.12691700
|
||||
1 ----- g-h potential -----
|
||||
-27.57963000 2 22.13188700
|
||||
TB-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
668.59715500 2 24.95295600
|
||||
1 ----- p-h potential -----
|
||||
266.98047500 2 17.61089900
|
||||
1 ----- d-h potential -----
|
||||
97.50659600 2 12.97600900
|
||||
1 ----- f-h potential -----
|
||||
-52.17575700 2 24.24886900
|
||||
1 ----- g-h potential -----
|
||||
-28.69426800 2 23.13067200
|
||||
DY-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
705.67122100 2 26.42958600
|
||||
1 ----- p-h potential -----
|
||||
254.86698900 2 17.31703400
|
||||
1 ----- d-h potential -----
|
||||
95.04518700 2 12.91359900
|
||||
1 ----- f-h potential -----
|
||||
-54.57409300 2 24.90787800
|
||||
1 ----- g-h potential -----
|
||||
-29.82827700 2 24.14875300
|
||||
HO-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
755.70313600 2 28.39725700
|
||||
1 ----- p-h potential -----
|
||||
253.55199800 2 17.43863300
|
||||
1 ----- d-h potential -----
|
||||
89.63567700 2 12.43421200
|
||||
1 ----- f-h potential -----
|
||||
-55.48203600 2 25.38701000
|
||||
1 ----- g-h potential -----
|
||||
-30.99112500 2 25.18850100
|
||||
ER-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
800.95287600 2 29.79859200
|
||||
1 ----- p-h potential -----
|
||||
262.01986900 2 18.11423700
|
||||
1 ----- d-h potential -----
|
||||
80.17055200 2 11.36958700
|
||||
1 ----- f-h potential -----
|
||||
-42.33628500 2 21.82123300
|
||||
1 ----- g-h potential -----
|
||||
-32.18527800 2 26.25073500
|
||||
TM-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
845.51074300 2 31.14412200
|
||||
1 ----- p-h potential -----
|
||||
258.58523900 2 18.09235300
|
||||
1 ----- d-h potential -----
|
||||
80.72905900 2 11.46915900
|
||||
1 ----- f-h potential -----
|
||||
-48.70126600 2 23.60554400
|
||||
1 ----- g-h potential -----
|
||||
-33.39549600 2 27.32978100
|
||||
YB-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
891.01377700 2 32.42448400
|
||||
1 ----- p-h potential -----
|
||||
264.03695300 2 18.65623200
|
||||
1 ----- d-h potential -----
|
||||
73.92391900 2 10.49022200
|
||||
1 ----- f-h potential -----
|
||||
-39.59217300 2 20.77418300
|
||||
1 ----- g-h potential -----
|
||||
-34.63863800 2 28.43102800
|
||||
LU-ECP GEN 28 5
|
||||
1 ----- h-ul potential -----
|
||||
0.00000000 2 1.00000000
|
||||
1 ----- s-h potential -----
|
||||
989.99558400 2 35.16209700
|
||||
1 ----- p-h potential -----
|
||||
278.86565200 2 19.46440200
|
||||
1 ----- d-h potential -----
|
||||
71.00917800 2 10.00686500
|
||||
1 ----- f-h potential -----
|
||||
-47.40589000 2 23.51793200
|
||||
1 ----- g-h potential -----
|
||||
-35.55714600 2 29.41223800
|
||||
HF-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
10.04672251 2 1.78576984
|
||||
3 ----- s-f potential -----
|
||||
1499.28471073 2 14.76995900
|
||||
40.28210136 2 7.38497940
|
||||
-10.04672251 2 1.78576984
|
||||
3 ----- p-f potential -----
|
||||
397.73300533 2 9.84948950
|
||||
19.31640586 2 4.92474450
|
||||
-10.04672251 2 1.78576984
|
||||
3 ----- d-f potential -----
|
||||
101.32980526 2 6.09675640
|
||||
5.87343821 2 3.04837820
|
||||
-10.04672251 2 1.78576984
|
||||
TA-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
12.01796094 2 2.01788111
|
||||
3 ----- s-f potential -----
|
||||
1345.88064703 2 14.54640770
|
||||
36.76680620 2 7.27320380
|
||||
-12.01796094 2 2.01788111
|
||||
3 ----- p-f potential -----
|
||||
378.42530145 2 9.93556529
|
||||
22.29309086 2 4.96778243
|
||||
-12.01796094 2 2.01788111
|
||||
3 ----- d-f potential -----
|
||||
104.88395571 2 6.34737691
|
||||
8.75584805 2 3.17368846
|
||||
-12.01796094 2 2.01788111
|
||||
W-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
14.15257947 2 2.25888846
|
||||
3 ----- s-f potential -----
|
||||
1192.39588226 2 14.32285640
|
||||
32.52293315 2 7.16142810
|
||||
-14.15257947 2 2.25888846
|
||||
3 ----- p-f potential -----
|
||||
359.03196711 2 10.02164110
|
||||
24.03038019 2 5.01082040
|
||||
-14.15257947 2 2.25888846
|
||||
3 ----- d-f potential -----
|
||||
108.30134897 2 6.59799743
|
||||
10.98252827 2 3.29899871
|
||||
-14.15257947 2 2.25888846
|
||||
RE-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
16.44985227 2 2.50865059
|
||||
3 ----- s-f potential -----
|
||||
1038.95157226 2 14.09930510
|
||||
29.56173830 2 7.04965250
|
||||
-16.44985227 2 2.50865059
|
||||
3 ----- p-f potential -----
|
||||
339.54350965 2 10.10771690
|
||||
24.91369646 2 5.05385830
|
||||
-16.44985227 2 2.50865059
|
||||
3 ----- d-f potential -----
|
||||
111.69965275 2 6.84861794
|
||||
12.62432927 2 3.42430897
|
||||
-16.44985227 2 2.50865059
|
||||
OS-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
18.90945701 2 2.76707510
|
||||
3 ----- s-f potential -----
|
||||
885.40571914 2 13.87575390
|
||||
25.96704014 2 6.93787690
|
||||
-18.90945701 2 2.76707510
|
||||
3 ----- p-f potential -----
|
||||
320.08390185 2 10.19379260
|
||||
26.14876493 2 5.09689620
|
||||
-18.90945701 2 2.76707510
|
||||
3 ----- d-f potential -----
|
||||
115.04484313 2 7.09923846
|
||||
13.62257457 2 3.54961923
|
||||
-18.90945701 2 2.76707510
|
||||
IR-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
21.53103107 2 3.03407192
|
||||
3 ----- s-f potential -----
|
||||
732.26919978 2 13.65220260
|
||||
26.48472087 2 6.82610130
|
||||
-21.53103107 2 3.03407192
|
||||
3 ----- p-f potential -----
|
||||
299.48947357 2 10.27986840
|
||||
26.46623354 2 5.13993410
|
||||
-21.53103107 2 3.03407192
|
||||
3 ----- d-f potential -----
|
||||
124.45759451 2 7.34985897
|
||||
14.03599518 2 3.67492949
|
||||
-21.53103107 2 3.03407192
|
||||
PT-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
24.31437573 2 3.30956857
|
||||
3 ----- s-f potential -----
|
||||
579.22386092 2 13.42865130
|
||||
29.66949062 2 6.71432560
|
||||
-24.31437573 2 3.30956857
|
||||
3 ----- p-f potential -----
|
||||
280.86077422 2 10.36594420
|
||||
26.74538204 2 5.18297210
|
||||
-24.31437573 2 3.30956857
|
||||
3 ----- d-f potential -----
|
||||
120.39644429 2 7.60047949
|
||||
15.81092058 2 3.80023974
|
||||
-24.31437573 2 3.30956857
|
||||
AU-ECP GEN 60 3
|
||||
2 ----- f-ul potential -----
|
||||
30.49008890 2 4.78982000
|
||||
5.17107381 2 2.39491000
|
||||
4 ----- s-f potential -----
|
||||
426.84667920 2 13.20510000
|
||||
37.00708285 2 6.60255000
|
||||
-30.49008890 2 4.78982000
|
||||
-5.17107381 2 2.39491000
|
||||
4 ----- p-f potential -----
|
||||
261.19958038 2 10.45202000
|
||||
26.96249604 2 5.22601000
|
||||
-30.49008890 2 4.78982000
|
||||
-5.17107381 2 2.39491000
|
||||
4 ----- d-f potential -----
|
||||
124.79066561 2 7.85110000
|
||||
16.30072573 2 3.92555000
|
||||
-30.49008890 2 4.78982000
|
||||
-5.17107381 2 2.39491000
|
||||
HG-ECP GEN 60 3
|
||||
1 ----- f-ul potential -----
|
||||
30.36499643 2 3.88579112
|
||||
3 ----- s-f potential -----
|
||||
275.73721174 2 12.98154870
|
||||
49.08921249 2 6.49077440
|
||||
-30.36499643 2 3.88579112
|
||||
3 ----- p-f potential -----
|
||||
241.54007398 2 10.53809580
|
||||
27.39659081 2 5.26904790
|
||||
-30.36499643 2 3.88579112
|
||||
3 ----- d-f potential -----
|
||||
127.86700761 2 8.10172051
|
||||
16.60831151 2 4.05086026
|
||||
-30.36499643 2 3.88579112
|
||||
TL-ECP GEN 60 3
|
||||
4 ----- f-ul potential -----
|
||||
15.82548800 2 5.62639900
|
||||
21.10402100 2 5.54895200
|
||||
2.91512700 2 2.87494600
|
||||
3.89690300 2 2.82145100
|
||||
6 ----- s-f potential -----
|
||||
281.28466300 2 12.16780500
|
||||
62.43425100 2 8.29490900
|
||||
-15.82548800 2 5.62639900
|
||||
-21.10402100 2 5.54895200
|
||||
-2.91512700 2 2.87494600
|
||||
-3.89690300 2 2.82145100
|
||||
8 ----- p-f potential -----
|
||||
4.63340800 2 7.15149200
|
||||
9.34175600 2 5.17286500
|
||||
72.29925300 2 9.89107200
|
||||
144.55803700 2 9.00339100
|
||||
-15.82548800 2 5.62639900
|
||||
-21.10402100 2 5.54895200
|
||||
-2.91512700 2 2.87494600
|
||||
-3.89690300 2 2.82145100
|
||||
8 ----- d-f potential -----
|
||||
35.94303900 2 7.13021800
|
||||
53.90959300 2 6.92690600
|
||||
10.38193900 2 5.41757000
|
||||
15.58382200 2 5.13868100
|
||||
-15.82548800 2 5.62639900
|
||||
-21.10402100 2 5.54895200
|
||||
-2.91512700 2 2.87494600
|
||||
-3.89690300 2 2.82145100
|
||||
PB-ECP GEN 60 3
|
||||
2 ----- f-ul potential -----
|
||||
12.20989200 2 3.88751200
|
||||
16.19029100 2 3.81196300
|
||||
4 ----- s-f potential -----
|
||||
281.28549900 2 12.29630300
|
||||
62.52021700 2 8.63263400
|
||||
-12.20989200 2 3.88751200
|
||||
-16.19029100 2 3.81196300
|
||||
6 ----- p-f potential -----
|
||||
72.27689700 2 10.24179000
|
||||
144.59108300 2 8.92417600
|
||||
4.75869300 2 6.58134200
|
||||
9.94062100 2 6.25540300
|
||||
-12.20989200 2 3.88751200
|
||||
-16.19029100 2 3.81196300
|
||||
6 ----- d-f potential -----
|
||||
35.84850700 2 7.75433600
|
||||
53.72434200 2 7.72028100
|
||||
10.11525600 2 4.97026400
|
||||
14.83373100 2 4.56378900
|
||||
-12.20989200 2 3.88751200
|
||||
-16.19029100 2 3.81196300
|
||||
BI-ECP GEN 60 3
|
||||
2 ----- f-ul potential -----
|
||||
13.71338300 2 4.21454600
|
||||
18.19430800 2 4.13340000
|
||||
4 ----- s-f potential -----
|
||||
283.26422700 2 13.04309000
|
||||
62.47195900 2 8.22168200
|
||||
-13.71338300 2 4.21454600
|
||||
-18.19430800 2 4.13340000
|
||||
6 ----- p-f potential -----
|
||||
72.00149900 2 10.46777700
|
||||
144.00227700 2 9.11890100
|
||||
5.00794500 2 6.75479100
|
||||
9.99155000 2 6.25259200
|
||||
-13.71338300 2 4.21454600
|
||||
-18.19430800 2 4.13340000
|
||||
6 ----- d-f potential -----
|
||||
36.39625900 2 8.08147400
|
||||
54.59766400 2 7.89059500
|
||||
9.98429400 2 4.95555600
|
||||
14.98148500 2 4.70455900
|
||||
-13.71338300 2 4.21454600
|
||||
-18.19430800 2 4.13340000
|
||||
PO-ECP GEN 60 3
|
||||
4 ----- f-ul potential -----
|
||||
17.42829500 2 5.01327000
|
||||
23.38035300 2 4.98464000
|
||||
0.16339200 2 1.32676000
|
||||
0.32456600 2 1.52875800
|
||||
6 ----- s-f potential -----
|
||||
283.24470600 2 13.27722700
|
||||
62.39646100 2 8.39951800
|
||||
-17.42829500 2 5.01327000
|
||||
-23.38035300 2 4.98464000
|
||||
-0.16339200 2 1.32676000
|
||||
-0.32456600 2 1.52875800
|
||||
8 ----- p-f potential -----
|
||||
71.99171600 2 10.66568200
|
||||
143.97187100 2 9.28375300
|
||||
4.94961500 2 6.87274900
|
||||
9.74049900 2 6.32615000
|
||||
-17.42829500 2 5.01327000
|
||||
-23.38035300 2 4.98464000
|
||||
-0.16339200 2 1.32676000
|
||||
-0.32456600 2 1.52875800
|
||||
8 ----- d-f potential -----
|
||||
36.37838300 2 8.21486600
|
||||
54.56271500 2 8.00869600
|
||||
9.88949900 2 5.05522700
|
||||
14.69387700 2 4.78255300
|
||||
-17.42829500 2 5.01327000
|
||||
-23.38035300 2 4.98464000
|
||||
-0.16339200 2 1.32676000
|
||||
-0.32456600 2 1.52875800
|
||||
AT-ECP GEN 60 3
|
||||
4 ----- f-ul potential -----
|
||||
19.87019800 2 5.81216300
|
||||
26.41645200 2 5.75371500
|
||||
0.99497000 2 2.51347200
|
||||
1.49070100 2 2.53626100
|
||||
7 ----- s-f potential -----
|
||||
49.95715800 2 30.20083200
|
||||
283.21037100 2 13.61230600
|
||||
62.28105200 2 8.52934000
|
||||
-19.87019800 2 5.81216300
|
||||
-26.41645200 2 5.75371500
|
||||
-0.99497000 2 2.51347200
|
||||
-1.49070100 2 2.53626100
|
||||
8 ----- p-f potential -----
|
||||
71.98237100 2 10.85406500
|
||||
143.90353200 2 9.46822900
|
||||
4.87175900 2 7.03111400
|
||||
8.98305900 2 6.14385800
|
||||
-19.87019800 2 5.81216300
|
||||
-26.41645200 2 5.75371500
|
||||
-0.99497000 2 2.51347200
|
||||
-1.49070100 2 2.53626100
|
||||
8 ----- d-f potential -----
|
||||
36.36323700 2 8.31351500
|
||||
54.54897000 2 7.99896500
|
||||
9.77628500 2 5.17996600
|
||||
14.26475500 2 4.94222600
|
||||
-19.87019800 2 5.81216300
|
||||
-26.41645200 2 5.75371500
|
||||
-0.99497000 2 2.51347200
|
||||
-1.49070100 2 2.53626100
|
||||
RN-ECP GEN 60 3
|
||||
4 ----- f-ul potential -----
|
||||
21.79729000 2 6.34857100
|
||||
28.94680500 2 6.29594900
|
||||
1.44736500 2 2.88211800
|
||||
2.17796400 2 2.90804800
|
||||
7 ----- s-f potential -----
|
||||
49.96555100 2 30.15124200
|
||||
283.07000000 2 14.52124100
|
||||
62.00287000 2 8.05203800
|
||||
-21.79729000 2 6.34857100
|
||||
-28.94680500 2 6.29594900
|
||||
-1.44736500 2 2.88211800
|
||||
-2.17796400 2 2.90804800
|
||||
8 ----- p-f potential -----
|
||||
71.96911900 2 11.00994200
|
||||
143.86055900 2 9.61762500
|
||||
4.71476100 2 7.33600800
|
||||
9.01306500 2 6.40625300
|
||||
-21.79729000 2 6.34857100
|
||||
-28.94680500 2 6.29594900
|
||||
-1.44736500 2 2.88211800
|
||||
-2.17796400 2 2.90804800
|
||||
8 ----- d-f potential -----
|
||||
36.36836500 2 8.36922000
|
||||
54.55176100 2 8.11697500
|
||||
9.63448700 2 5.35365600
|
||||
14.38790200 2 5.09721200
|
||||
-21.79729000 2 6.34857100
|
||||
-28.94680500 2 6.29594900
|
||||
-1.44736500 2 2.88211800
|
||||
-2.17796400 2 2.90804800
|
||||
$END
|
2
external/ezfio
vendored
2
external/ezfio
vendored
@ -1 +1 @@
|
||||
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
|
||||
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3
|
@ -38,9 +38,8 @@ def comp_path(path):
|
||||
|
||||
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
|
||||
|
||||
LIB = " -lz -ltrexio"
|
||||
LIB = " -lz"
|
||||
EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a")
|
||||
ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl"
|
||||
ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja")
|
||||
ROOT_BUILD_NINJA_EXP = join(QP_ROOT, "config", "build.ninja")
|
||||
ROOT_BUILD_NINJA_EXP_tmp = join(QP_ROOT, "config", "build.ninja.tmp")
|
||||
@ -118,7 +117,7 @@ def ninja_create_env_variable(pwd_config_file):
|
||||
lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
|
||||
lib_usr = get_compilation_option(pwd_config_file, "LIB")
|
||||
|
||||
str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr])
|
||||
str_lib = " ".join([lib_lapack, EZFIO_LIB, LIB, lib_usr])
|
||||
|
||||
# Read all LIB files in modules
|
||||
for directory in [real_join(QP_SRC, m) for m in sorted(os.listdir(QP_SRC))]:
|
||||
|
@ -829,4 +829,8 @@ if __name__ == "__main__":
|
||||
# _|
|
||||
|
||||
for (m, dict_ezfio_cfg) in l_dict_ezfio_cfg:
|
||||
if dict_ezfio_cfg == {}:
|
||||
print("Error: Empty EZFIO.cfg in ", arguments["--path_module"])
|
||||
sys.exit(-1)
|
||||
code_generation(arguments, dict_ezfio_cfg, m)
|
||||
|
||||
|
69
scripts/import_champ_jastrow.py
Executable file
69
scripts/import_champ_jastrow.py
Executable file
@ -0,0 +1,69 @@
|
||||
#!/usr/bin/env python3
|
||||
|
||||
conv = [ 0, 0, 2 , 6 , 13 , 23 , 37 , 55 , 78 , 106 , 140 ]
|
||||
|
||||
|
||||
def import_jastrow(jastrow_filename):
|
||||
with open(jastrow_filename,'r') as jastrow_file:
|
||||
lines = [ line.strip() for line in jastrow_file.readlines() ]
|
||||
lines = [ line for line in lines if line != "" ]
|
||||
start = 0
|
||||
end = len(lines)
|
||||
for i,line in enumerate(lines):
|
||||
if line.startswith("jastrow_parameter"):
|
||||
start = i
|
||||
elif line.startswith("end"):
|
||||
end = i
|
||||
lines = lines[start:end]
|
||||
type_num = (len(lines)-4)//2
|
||||
nord_a,nord_b,nord_c = [ int(i) for i in lines[1].split()[:3] ]
|
||||
scale_k = float(lines[2].split()[0])
|
||||
vec_a = []
|
||||
for j in range(type_num):
|
||||
vec_a += [ float(i) for i in lines[3+j].split()[:nord_a+1] ]
|
||||
vec_b = [ float(i) for i in lines[3+type_num].split()[:nord_b+1] ]
|
||||
vec_c = []
|
||||
for j in range(type_num):
|
||||
vec_c += [ float(i) for i in lines[4+type_num+j].split()[:conv[nord_c]] ]
|
||||
|
||||
return {
|
||||
'type_num' : type_num,
|
||||
'scale_k' : scale_k,
|
||||
'nord_a' : nord_a,
|
||||
'nord_b' : nord_b,
|
||||
'nord_c' : nord_c,
|
||||
'vec_a' : vec_a,
|
||||
'vec_b' : vec_b,
|
||||
'vec_c' : vec_c,
|
||||
}
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
import sys
|
||||
from ezfio import ezfio
|
||||
ezfio.set_file(sys.argv[1])
|
||||
jastrow_file = sys.argv[2]
|
||||
jastrow = import_jastrow(jastrow_file)
|
||||
print (jastrow)
|
||||
ezfio.set_jastrow_jast_type("Qmckl")
|
||||
ezfio.set_jastrow_jast_qmckl_type_nucl_num(jastrow['type_num'])
|
||||
charges = ezfio.get_nuclei_nucl_charge()
|
||||
types = {}
|
||||
k = 1
|
||||
for c in charges:
|
||||
if c not in types:
|
||||
types[c] = k
|
||||
k += 1
|
||||
type_nucl_vector = [types[c] for c in charges]
|
||||
print(type_nucl_vector)
|
||||
ezfio.set_jastrow_jast_qmckl_type_nucl_vector(type_nucl_vector)
|
||||
ezfio.set_jastrow_jast_qmckl_rescale_ee(jastrow['scale_k'])
|
||||
ezfio.set_jastrow_jast_qmckl_rescale_en([jastrow['scale_k'] for i in type_nucl_vector])
|
||||
ezfio.set_jastrow_jast_qmckl_aord_num(jastrow['nord_a'])
|
||||
ezfio.set_jastrow_jast_qmckl_bord_num(jastrow['nord_b'])
|
||||
ezfio.set_jastrow_jast_qmckl_cord_num(jastrow['nord_c'])
|
||||
ezfio.set_jastrow_jast_qmckl_c_vector_size(len(jastrow['vec_c']))
|
||||
ezfio.set_jastrow_jast_qmckl_a_vector(jastrow['vec_a'])
|
||||
ezfio.set_jastrow_jast_qmckl_b_vector(jastrow['vec_b'])
|
||||
ezfio.set_jastrow_jast_qmckl_c_vector(jastrow['vec_c'])
|
||||
|
@ -115,9 +115,7 @@ def get_l_module_descendant(d_child, l_module):
|
||||
except KeyError:
|
||||
print("Error: ", file=sys.stderr)
|
||||
print("`{0}` is not a submodule".format(module), file=sys.stderr)
|
||||
print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
|
||||
# pass
|
||||
sys.exit(1)
|
||||
raise
|
||||
|
||||
return list(set(l))
|
||||
|
||||
|
@ -38,6 +38,15 @@ else:
|
||||
QP_ROOT + "/install",
|
||||
QP_ROOT + "/scripts"] + sys.path
|
||||
|
||||
def uint64_to_int64(u):
|
||||
# Check if the most significant bit is set
|
||||
if u & (1 << 63):
|
||||
# Calculate the two's complement
|
||||
result = -int(np.bitwise_not(np.uint64(u))+1)
|
||||
else:
|
||||
# The number is already positive
|
||||
result = u
|
||||
return result
|
||||
|
||||
def generate_xyz(l):
|
||||
|
||||
@ -454,19 +463,40 @@ def write_ezfio(trexio_filename, filename):
|
||||
else:
|
||||
print("None")
|
||||
|
||||
print("Determinant\t\t...\t", end=' ')
|
||||
print("Determinant\t...\t", end=' ')
|
||||
alpha = [ i for i in range(num_alpha) ]
|
||||
beta = [ i for i in range(num_beta) ]
|
||||
if trexio.has_mo_spin(trexio_file):
|
||||
spin = trexio.read_mo_spin(trexio_file)
|
||||
if max(spin) == 1:
|
||||
beta = [ i for i in range(mo_num) if spin[i] == 1 ]
|
||||
alpha = [ i for i in range(len(spin)) if spin[i] == 0 ]
|
||||
alpha = [ alpha[i] for i in range(num_alpha) ]
|
||||
beta = [ i for i in range(len(spin)) if spin[i] == 1 ]
|
||||
beta = [ beta[i] for i in range(num_beta) ]
|
||||
print("Warning -- UHF orbitals --", end=' ')
|
||||
alpha_s = ['0']*mo_num
|
||||
beta_s = ['0']*mo_num
|
||||
for i in alpha:
|
||||
alpha_s[i] = '1'
|
||||
for i in beta:
|
||||
beta_s[i] = '1'
|
||||
alpha_s = ''.join(alpha_s)[::-1]
|
||||
beta_s = ''.join(beta_s)[::-1]
|
||||
def conv(i):
|
||||
try:
|
||||
result = np.int64(i)
|
||||
except:
|
||||
result = np.int64(i-2**63-1)
|
||||
return result
|
||||
|
||||
alpha = qp_bitmasks.BitMask(alpha)
|
||||
beta = qp_bitmasks.BitMask(beta )
|
||||
print(alpha)
|
||||
print(beta)
|
||||
alpha = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(alpha_s) ][::-1]
|
||||
beta = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(beta_s ) ][::-1]
|
||||
ezfio.set_determinants_bit_kind(8)
|
||||
ezfio.set_determinants_n_int(1+mo_num//64)
|
||||
ezfio.set_determinants_n_det(1)
|
||||
ezfio.set_determinants_n_states(1)
|
||||
ezfio.set_determinants_psi_det(alpha+beta)
|
||||
ezfio.set_determinants_psi_coef([[1.0]])
|
||||
print("OK")
|
||||
|
||||
|
||||
|
@ -52,7 +52,7 @@
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
|
||||
!$OMP overlap_y, overlap_z, overlap, &
|
||||
!$OMP alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, &
|
||||
!$OMP alpha, beta, n, l, i,j,c,d_a_2,d_2,deriv_tmp, &
|
||||
!$OMP overlap_x0,overlap_y0,overlap_z0) &
|
||||
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
|
||||
!$OMP ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
|
||||
|
@ -1,4 +1,4 @@
|
||||
ao_two_e_erf_ints
|
||||
ao_two_e_ints
|
||||
mo_one_e_ints
|
||||
ao_many_one_e_ints
|
||||
dft_utils_in_r
|
||||
|
@ -1,13 +0,0 @@
|
||||
[io_ao_two_e_integrals_erf]
|
||||
type: Disk_access
|
||||
doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[mu_erf]
|
||||
type: double precision
|
||||
doc: cutting of the interaction in the range separated model
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.5
|
||||
ezfio_name: mu_erf
|
||||
|
@ -1 +0,0 @@
|
||||
ao_two_e_ints
|
@ -1,19 +0,0 @@
|
||||
======================
|
||||
ao_two_e_erf_ints
|
||||
======================
|
||||
|
||||
Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
|
||||
As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`utils/map_module.f90`.
|
||||
|
||||
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
|
||||
|
||||
To fetch an |AO| integral, use the
|
||||
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
|
||||
|
||||
|
||||
The conventions are:
|
||||
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
|
||||
|
||||
|
||||
|
@ -35,3 +35,15 @@ type: logical
|
||||
doc: Perform Cholesky decomposition of AO integrals
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[io_ao_two_e_integrals_erf]
|
||||
type: Disk_access
|
||||
doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[use_only_lr]
|
||||
type: logical
|
||||
doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
|
||||
interface: ezfio, provider, ocaml
|
||||
default: False
|
||||
|