mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-08 12:43:29 +01:00
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
This commit is contained in:
Barthelemy Pradines LCT
commit
419681278b
@ -6,6 +6,7 @@ Usage:
|
||||
qp_plugins download <url> [-n <name>]
|
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qp_plugins install <name>...
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qp_plugins uninstall <name>
|
||||
qp_plugins update [-r <repo>]
|
||||
qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
|
||||
|
||||
Options:
|
||||
@ -23,6 +24,8 @@ Options:
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||||
|
||||
uninstall Uninstall a plugin
|
||||
|
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update Update the repository
|
||||
|
||||
create
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-n --name=<name> Create a new plugin named <name>
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-r --repository=<repo> Name of the repository in which to create the plugin
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@ -89,16 +92,19 @@ def save_new_module(path, l_child):
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end
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""")
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def get_repositories():
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l_result = [f for f in os.listdir(QP_PLUGINS) \
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if f not in [".gitignore", "local"] ]
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return sorted(l_result)
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|
||||
|
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def main(arguments):
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"""Main function"""
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arguments["<name>"] = [os.path.normpath(name) for name in arguments["<name>"]]
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|
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if arguments["list"]:
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if arguments["--repositories"]:
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l_result = [f for f in os.listdir(QP_PLUGINS) \
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if f not in [".gitignore", "local"] ]
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for repo in sorted(l_result):
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for repo in get_repositories():
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print repo
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else:
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@ -138,6 +144,7 @@ def main(arguments):
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for module in sorted(l_result):
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print "%-30s %-30s"%(module, repo_of_plugin[module])
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if arguments["create"]:
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m_instance = ModuleHandler([QP_SRC])
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@ -306,6 +313,20 @@ def main(arguments):
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print "%s is a core module which can't be removed" % module
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elif arguments["update"]:
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if arguments["--repository"]:
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l_repositories = [ arguments["--repository"] ]
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else:
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l_repositories = get_repositories()
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for repo in l_repositories:
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print "Updating ", repo
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os.chdir(os.path.join(QP_PLUGINS,repo))
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git_cmd=["git", "pull"]
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subprocess.check_call(git_cmd)
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if __name__ == '__main__':
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ARG = docopt(__doc__)
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main(ARG)
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@ -6,18 +6,39 @@ Automatically finds n, the number of core electrons. Calls qp_set_mo_class
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setting all MOs as Active, except the n/2 first ones which are set as Core.
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If pseudo-potentials are used, all the MOs are set as Active.
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For elements on the right of the periodic table, qp_set_frozen_core will work
|
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as expected. But for elements on the left, a small core will be chosen. For
|
||||
example, a Carbon atom will have 2 core electrons, but a Lithium atom will have
|
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zero.
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Usage:
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qp_set_frozen_core [-q|--query] [-l|--large] EZFIO_DIR
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qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR
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Options:
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-q --query Prints in the standard output the number of frozen MOs
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-l --large Use a large core
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-l --large Use a small core
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-s --small Use a large core
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Default numbers of frozen electrons:
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========== ========= ======= =======
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Range Default Small Large
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========== ========= ======= =======
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H -> He 0 0 0
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Li -> Be 0 0 2
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B -> Ne 2 2 2
|
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Na -> Mg 2 2 10
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Al -> Ar 10 2 10
|
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K -> Ca 10 10 18
|
||||
Sc -> Zn 10 10 18
|
||||
Ga -> Kr 18 10 18
|
||||
Rb -> Sr 18 18 36
|
||||
Y -> Cd 18 18 36
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In -> Xe 36 18 36
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Cs -> Ba 36 36 54
|
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La -> Hg 36 36 54
|
||||
Tl -> Rn 54 36 54
|
||||
Fr -> Ra 54 54 86
|
||||
Ac -> Cn 54 54 86
|
||||
Nh -> Og 86 54 86
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||||
========== ========= ======= =======
|
||||
|
||||
|
||||
"""
|
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|
||||
@ -47,47 +68,36 @@ def main(arguments):
|
||||
except:
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||||
do_pseudo = False
|
||||
|
||||
large = 0
|
||||
small = 1
|
||||
|
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size = small
|
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if arguments["--large"]:
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||||
size = large
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||||
|
||||
if not do_pseudo:
|
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|
||||
if size == large:
|
||||
if arguments["--large"]:
|
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for charge in ezfio.nuclei_nucl_charge:
|
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if charge <= 2:
|
||||
pass
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elif charge <= 10:
|
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n_frozen += 1
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||||
elif charge <= 18:
|
||||
n_frozen += 5
|
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elif charge <= 36:
|
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n_frozen += 9
|
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elif charge <= 54:
|
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n_frozen += 18
|
||||
elif charge <= 86:
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||||
n_frozen += 27
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elif charge <= 118:
|
||||
n_frozen += 43
|
||||
if charge <= 2: pass
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elif charge <= 10: n_frozen += 1
|
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elif charge <= 18: n_frozen += 5
|
||||
elif charge <= 36: n_frozen += 9
|
||||
elif charge <= 54: n_frozen += 18
|
||||
elif charge <= 86: n_frozen += 27
|
||||
elif charge <= 118: n_frozen += 43
|
||||
|
||||
if size == small:
|
||||
elif arguments["--small"]:
|
||||
if charge <= 4: pass
|
||||
elif charge <= 18: n_frozen += 1
|
||||
elif charge <= 36: n_frozen += 5
|
||||
elif charge <= 54: n_frozen += 9
|
||||
elif charge <= 86: n_frozen += 18
|
||||
elif charge <= 118: n_frozen += 27
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||||
|
||||
else: # default
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for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge < 5:
|
||||
pass
|
||||
elif charge < 13:
|
||||
n_frozen += 1
|
||||
elif charge < 31:
|
||||
n_frozen += 5
|
||||
elif charge < 49:
|
||||
n_frozen += 9
|
||||
elif charge < 81:
|
||||
n_frozen += 18
|
||||
elif charge < 113:
|
||||
n_frozen += 27
|
||||
if charge <= 4: pass
|
||||
elif charge <= 12: n_frozen += 1
|
||||
elif charge <= 30: n_frozen += 5
|
||||
elif charge <= 48: n_frozen += 9
|
||||
elif charge <= 80: n_frozen += 18
|
||||
elif charge <= 112: n_frozen += 27
|
||||
|
||||
|
||||
mo_num = ezfio.mo_basis_mo_num
|
||||
|
||||
|
||||
71
bin/qp_tunnel
Executable file
71
bin/qp_tunnel
Executable file
@ -0,0 +1,71 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
|
||||
"""
|
||||
Creates an ssh tunnel for using slaves on another network.
|
||||
Launch a server on the front-end node of the cluster on which the master
|
||||
process runs. Then start a client ont the front-end node of the distant
|
||||
cluster.
|
||||
|
||||
Usage:
|
||||
qp_tunnel server EZFIO_DIR
|
||||
qp_tunnel client <address> EZFIO_DIR
|
||||
|
||||
Options:
|
||||
-h --help
|
||||
|
||||
"""
|
||||
|
||||
import os
|
||||
import sys
|
||||
import zmq
|
||||
|
||||
try:
|
||||
import qp_path
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
raise
|
||||
|
||||
from docopt import docopt
|
||||
from ezfio import ezfio
|
||||
|
||||
|
||||
def get_address(filename):
|
||||
with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
|
||||
a = f.readlines()[0].strip()
|
||||
return a
|
||||
|
||||
|
||||
def set_address(filename,address):
|
||||
with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
|
||||
backup = f.readlines()
|
||||
|
||||
with open(os.path.join(filename,'work','qp_run_address'),'w') as f:
|
||||
f.write('\n'.join([address]+backup))
|
||||
|
||||
|
||||
def main_server(arguments,filename):
|
||||
destination = get_address(filename)
|
||||
print destination
|
||||
|
||||
|
||||
def main_client(arguments,filename):
|
||||
destination = arguments["<address>"]
|
||||
print destination
|
||||
|
||||
|
||||
def main(arguments):
|
||||
"""Main function"""
|
||||
|
||||
print arguments
|
||||
filename = arguments["EZFIO_DIR"]
|
||||
|
||||
if arguments["server"]:
|
||||
return main_server(arguments, filename)
|
||||
if arguments["client"]:
|
||||
return main_client(arguments, filename)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
ARGUMENTS = docopt(__doc__)
|
||||
main(ARGUMENTS)
|
||||
@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
|
||||
#
|
||||
[OPT]
|
||||
FC : -traceback
|
||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
||||
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
|
||||
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
|
||||
# -ftz : Flushes denormal results to zero
|
||||
#
|
||||
[OPT]
|
||||
FCFLAGS : -xAVX -O2 -ip -ftz -g -traceback
|
||||
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||
FCFLAGS : -march=corei7 -O2 -ip -ftz
|
||||
|
||||
|
||||
# Debugging flags
|
||||
|
||||
63
config/ifort_epyc.cfg
Normal file
63
config/ifort_epyc.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
|
||||
|
||||
# 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 : -march=core-avx2 -O2 -ip -ftz -g
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -march=core-avx2 -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
|
||||
|
||||
@ -263,4 +263,16 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale
|
||||
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
|
||||
wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
|
||||
|
||||
aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
|
||||
|
||||
|
||||
|
||||
# ; vim::nowrap
|
||||
|
||||
3535
data/basis/aug-cc-pv5z_ecp_ncsu
Normal file
3535
data/basis/aug-cc-pv5z_ecp_ncsu
Normal file
File diff suppressed because it is too large
Load Diff
1777
data/basis/aug-cc-pvdz_ecp_ncsu
Normal file
1777
data/basis/aug-cc-pvdz_ecp_ncsu
Normal file
File diff suppressed because it is too large
Load Diff
2910
data/basis/aug-cc-pvqz_ecp_ncsu
Normal file
2910
data/basis/aug-cc-pvqz_ecp_ncsu
Normal file
File diff suppressed because it is too large
Load Diff
2325
data/basis/aug-cc-pvtz_ecp_ncsu
Normal file
2325
data/basis/aug-cc-pvtz_ecp_ncsu
Normal file
File diff suppressed because it is too large
Load Diff
3512
data/basis/cc-pv5z_ecp_ncsu
Normal file
3512
data/basis/cc-pv5z_ecp_ncsu
Normal file
File diff suppressed because it is too large
Load Diff
1772
data/basis/cc-pvdz_ecp_ncsu
Normal file
1772
data/basis/cc-pvdz_ecp_ncsu
Normal file
File diff suppressed because it is too large
Load Diff
2888
data/basis/cc-pvqz_ecp_ncsu
Normal file
2888
data/basis/cc-pvqz_ecp_ncsu
Normal file
File diff suppressed because it is too large
Load Diff
2308
data/basis/cc-pvtz_ecp_ncsu
Normal file
2308
data/basis/cc-pvtz_ecp_ncsu
Normal file
File diff suppressed because it is too large
Load Diff
346
data/pseudo/ncsu
346
data/pseudo/ncsu
@ -1,56 +1,46 @@
|
||||
H GEN 0 1
|
||||
3
|
||||
-10.851924053 2 21.7769665504
|
||||
1.0 1 21.2435950826
|
||||
21.2435950826 3 21.2435950826
|
||||
1.00000000000000 1 21.24359508259891
|
||||
21.24359508259891 3 21.24359508259891
|
||||
-10.85192405303825 2 21.77696655044365
|
||||
1
|
||||
0.0 2 1.0
|
||||
0.00000000000000 2 1.000000000000000
|
||||
|
||||
C GEN 2 1
|
||||
B GEN 2 1
|
||||
3
|
||||
4.0 1 14.43502
|
||||
57.74008 3 8.39889
|
||||
-25.81955 2 7.38188
|
||||
3.00000 1 31.49298
|
||||
94.47895 3 22.56509
|
||||
-9.74800 2 8.64669
|
||||
1
|
||||
52.13345 2 7.76079
|
||||
20.74800 2 4.06246
|
||||
|
||||
Cl GEN 10 2
|
||||
C GEN 2 1
|
||||
3
|
||||
7.0 1 22.71655173
|
||||
159.01586213 3 78.57185685
|
||||
-15.6531065 2 7.47352436
|
||||
2
|
||||
6.50888648 2 17.23708573
|
||||
46.763467 2 4.31148447
|
||||
2
|
||||
2.9946477 2 11.38275704
|
||||
28.0170341 2 3.83218762
|
||||
4.00000 1 14.43502
|
||||
57.74008 3 8.39889
|
||||
-25.81955 2 7.38188
|
||||
1
|
||||
52.13345 2 7.76079
|
||||
|
||||
Co GEN 10 2
|
||||
4
|
||||
17.0 1 24.7400138129
|
||||
420.580234819 3 23.5426031368
|
||||
-194.630579018 2 24.0406241364
|
||||
-2.94301943013 2 10.237411369
|
||||
N GEN 2 1
|
||||
6
|
||||
3.25000 1 12.91881
|
||||
1.75000 1 9.22825
|
||||
41.98612 3 12.96581
|
||||
16.14945 3 8.05477
|
||||
-26.09522 2 12.54876
|
||||
-10.32626 2 7.53360
|
||||
2
|
||||
270.86974114 2 23.0205711168
|
||||
54.1910212498 2 10.9219568474
|
||||
2
|
||||
200.63032558 2 25.3244045243
|
||||
38.9480947892 2 10.6533915029
|
||||
34.77692 2 9.41609
|
||||
15.20330 2 8.16694
|
||||
|
||||
Cr GEN 10 2
|
||||
4
|
||||
14.0 1 18.2809107439
|
||||
255.932750414 3 17.0980065531
|
||||
-132.018263171 2 16.7226727605
|
||||
-0.773887613451 2 5.02865105891
|
||||
2
|
||||
219.481462096 2 16.9007876081
|
||||
28.079331766 2 7.33662150761
|
||||
2
|
||||
139.983968717 2 17.3197451654
|
||||
19.5483578632 2 6.92409757503
|
||||
O GEN 2 1
|
||||
3
|
||||
6.000000 1 12.30997
|
||||
73.85984 3 14.76962
|
||||
-47.87600 2 13.71419
|
||||
1
|
||||
85.86406 2 13.65512
|
||||
|
||||
F GEN 2 1
|
||||
3
|
||||
@ -60,124 +50,214 @@ F GEN 2 1
|
||||
1
|
||||
51.3934743997 2 11.3903478843
|
||||
|
||||
Fe GEN 10 2
|
||||
4
|
||||
16.0 1 23.2209171361
|
||||
371.534674178 3 23.5471467972
|
||||
-181.226034452 2 23.4725634461
|
||||
-2.3730523614 2 9.85238815041
|
||||
2
|
||||
277.500325475 2 22.2106269743
|
||||
46.2049558527 2 9.51515800919
|
||||
2
|
||||
194.998750566 2 24.5700087185
|
||||
31.6794513291 2 8.86648776669
|
||||
|
||||
Mn GEN 10 2
|
||||
4
|
||||
15.0 1 21.9061889166
|
||||
328.592833748 3 21.3460106503
|
||||
-162.049880237 2 21.2709151562
|
||||
-1.85679609726 2 7.90771171833
|
||||
2
|
||||
244.669998154 2 18.9263045646
|
||||
33.5399867643 2 8.31114792811
|
||||
2
|
||||
162.350195446 2 20.162449313
|
||||
24.1593874179 2 7.79269955633
|
||||
|
||||
Ni GEN 10 2
|
||||
4
|
||||
18.0 1 37.839331506
|
||||
681.107967108 3 23.875701156
|
||||
-173.162219465 2 19.8803935987
|
||||
0.34274858261 2 3.56565870195
|
||||
2
|
||||
91.6513902571 2 13.545098213
|
||||
331.659352198 2 27.7907700999
|
||||
2
|
||||
7.5147228016 2 6.46792786898
|
||||
265.586894944 2 23.6921476759
|
||||
|
||||
O GEN 2 1
|
||||
Na GEN 10 2
|
||||
3
|
||||
6.0 1 12.30997
|
||||
73.85984 3 14.76962
|
||||
-47.876 2 13.71419
|
||||
1
|
||||
85.86406 2 13.65512
|
||||
1.000000 1 4.311678
|
||||
4.311678 3 1.925689
|
||||
-2.083137 2 1.549498
|
||||
2
|
||||
6.234064 2 5.377666
|
||||
9.075931 2 1.408414
|
||||
2
|
||||
3.232724 2 1.379949
|
||||
2.494079 2 0.862453
|
||||
|
||||
Mg GEN 10 2
|
||||
3
|
||||
2.000000 1 6.048538
|
||||
12.097075 3 2.796989
|
||||
-17.108313 2 2.547408
|
||||
2
|
||||
6.428631 2 5.936017
|
||||
14.195491 2 1.592891
|
||||
2
|
||||
3.315069 2 1.583969
|
||||
4.403025 2 1.077297
|
||||
|
||||
Al GEN 2 1
|
||||
3
|
||||
11.000000 1 11.062056
|
||||
121.682619 3 12.369778
|
||||
-82.624567 2 11.965444
|
||||
2
|
||||
25.157259 2 81.815564
|
||||
113.067525 2 24.522883
|
||||
|
||||
Si GEN 10 2
|
||||
3
|
||||
4.000000 1 5.168316
|
||||
20.673264 3 8.861690
|
||||
-14.818174 2 3.933474
|
||||
2
|
||||
14.832760 2 9.447023
|
||||
26.349664 2 2.553812
|
||||
2
|
||||
7.621400 2 3.660001
|
||||
10.331583 2 1.903653
|
||||
|
||||
P GEN 2 1
|
||||
3
|
||||
13.000000 1 15.073300
|
||||
195.952906 3 18.113176
|
||||
-117.611086 2 17.371539
|
||||
2
|
||||
25.197230 2 101.982019
|
||||
189.426261 2 37.485881
|
||||
|
||||
S GEN 2 1
|
||||
3
|
||||
14.00000000 1 17.46806994
|
||||
244.55297916 3 16.40396851
|
||||
-128.37752591 2 16.71429998
|
||||
14.000000 1 17.977612
|
||||
251.686565 3 20.435964
|
||||
-135.538891 2 19.796579
|
||||
2
|
||||
30.00006536 2 54.87912854
|
||||
125.50010056 2 31.32968867
|
||||
25.243283 2 111.936344
|
||||
227.060768 2 43.941844
|
||||
|
||||
Cl GEN 2 1
|
||||
3
|
||||
15.000000 1 22.196266
|
||||
332.943994 3 26.145117
|
||||
-161.999982 2 25.015118
|
||||
2
|
||||
26.837357 2 124.640433
|
||||
277.296696 2 52.205433
|
||||
|
||||
Ar GEN 2 1
|
||||
3
|
||||
16.000000 1 23.431337
|
||||
374.901386 3 26.735872
|
||||
-178.039517 2 26.003325
|
||||
2
|
||||
25.069215 2 135.620522
|
||||
332.151842 2 60.471053
|
||||
|
||||
Sc GEN 10 2
|
||||
4
|
||||
11.0 1 16.0484863686
|
||||
176.533350054 3 14.07764439
|
||||
-83.673420518 2 11.993486653
|
||||
0.331064789149 2 3.75115298216
|
||||
11.00000000 1 16.02394388
|
||||
176.26338271 3 14.08647403
|
||||
-83.68149599 2 11.93985121
|
||||
0.43282764 2 3.69440111
|
||||
2
|
||||
153.959870288 2 11.4712713921
|
||||
14.9643185607 2 5.00756742752
|
||||
153.96530175 2 11.49466541
|
||||
14.93675657 2 5.01031394
|
||||
2
|
||||
97.2094454291 2 11.4449481137
|
||||
10.8162163087 2 4.78509457131
|
||||
97.21725690 2 11.45126730
|
||||
10.81704018 2 4.76798446
|
||||
|
||||
Ti GEN 10 2
|
||||
4
|
||||
12.0 1 18.4136620219
|
||||
220.963944263 3 15.9229241432
|
||||
-94.2902582468 2 13.6500062314
|
||||
0.0979114248227 2 5.0955521057
|
||||
12.00000000 1 18.41366202
|
||||
220.96394426 3 15.92292414
|
||||
-94.29025824 2 13.65000623
|
||||
0.09791142 2 5.09555210
|
||||
2
|
||||
173.946572359 2 12.7058061392
|
||||
18.8376833381 2 6.11178551988
|
||||
173.94657235 2 12.70580613
|
||||
18.83768333 2 6.11178551
|
||||
2
|
||||
111.45672882 2 12.6409192965
|
||||
11.1770268269 2 5.35437415684
|
||||
111.45672882 2 12.64091929
|
||||
11.17702682 2 5.35437415
|
||||
|
||||
V GEN 10 2
|
||||
4
|
||||
13.0 1 20.3216891426
|
||||
264.181958854 3 19.5969804012
|
||||
-115.292932083 2 17.3314734817
|
||||
-0.662887260057 2 5.12320657929
|
||||
13.00000000 1 20.32168914
|
||||
264.18195885 3 19.59698040
|
||||
-115.29293208 2 17.33147348
|
||||
-0.66288726 2 5.12320657
|
||||
2
|
||||
195.567138911 2 15.1250215054
|
||||
22.8864283476 2 6.2989891447
|
||||
195.56713891 2 15.12502150
|
||||
22.88642834 2 6.29898914
|
||||
2
|
||||
126.421195008 2 15.9385511327
|
||||
16.0359712766 2 5.74006266866
|
||||
126.42119500 2 15.93855113
|
||||
16.03597127 2 5.74006266
|
||||
|
||||
Zn GEN 10 2
|
||||
Cr GEN 10 2
|
||||
4
|
||||
20.0 1 35.8079761618
|
||||
716.159523235 3 34.536460837
|
||||
-204.683933235 2 28.6283017827
|
||||
0.760266144617 2 7.9623968256
|
||||
14.00000000 1 18.28091074
|
||||
255.93275041 3 17.09800655
|
||||
-132.01826317 2 16.72267276
|
||||
-0.77388761 2 5.02865105
|
||||
2
|
||||
95.8764043739 2 14.6349869153
|
||||
431.708043027 2 35.0214135667
|
||||
219.48146209 2 16.90078760
|
||||
28.07933176 2 7.33662150
|
||||
2
|
||||
74.0127004894 2 14.5742930415
|
||||
313.577705639 2 42.2297923499
|
||||
139.98396871 2 17.31974516
|
||||
19.54835786 2 6.92409757
|
||||
|
||||
Mn GEN 10 2
|
||||
4
|
||||
15.00000000 1 21.91937433
|
||||
328.79061500 3 21.35527127
|
||||
-162.05172805 2 21.27162653
|
||||
-1.82694272 2 7.93913962
|
||||
2
|
||||
244.66870492 2 18.92044965
|
||||
33.54162717 2 8.32764757
|
||||
2
|
||||
162.35033685 2 20.17347020
|
||||
24.17956695 2 7.80047874
|
||||
|
||||
Fe GEN 10 2
|
||||
4
|
||||
16.00000000 1 23.22091713
|
||||
371.53467417 3 23.54714679
|
||||
-181.22603445 2 23.47256344
|
||||
-2.37305236 2 9.85238815
|
||||
2
|
||||
277.50032547 2 22.21062697
|
||||
46.20495585 2 9.51515800
|
||||
2
|
||||
194.99875056 2 24.57000871
|
||||
31.67945132 2 8.86648776
|
||||
|
||||
Co GEN 10 2
|
||||
4
|
||||
17.00000000 1 25.00124115
|
||||
425.02109971 3 22.83490096
|
||||
-195.48211282 2 23.47468155
|
||||
-2.81572866 2 10.33794825
|
||||
2
|
||||
271.77708486 2 23.41427030
|
||||
54.26461121 2 10.76931694
|
||||
2
|
||||
201.53430745 2 25.47446316
|
||||
38.99231927 2 10.68404901
|
||||
|
||||
Ni GEN 10 2
|
||||
4
|
||||
18.000 1 2.82630001015327e+01
|
||||
508.7340018275886 3 2.69360254587070e+01
|
||||
-2.20099999296390e+02 2 2.70860075292970e+01
|
||||
-2.13493270999809e+00 2 1.22130001295874e+01
|
||||
2
|
||||
3.21240002430625e+02 2 2.64320193944270e+01
|
||||
6.03470084610628e+01 2 1.17489696842121e+01
|
||||
2
|
||||
2.36539998999428e+02 2 2.94929998193907e+01
|
||||
4.43969887908906e+01 2 1.15569831458722e+01
|
||||
|
||||
Cu GEN 10 2
|
||||
4
|
||||
19.0 1 31.5381126304
|
||||
599.224139977 3 31.0692553147
|
||||
-244.689154841 2 30.5903586806
|
||||
-1.2934952584 2 14.0514106386
|
||||
19.00000000 1 31.53811263
|
||||
599.22413997 3 31.06925531
|
||||
-244.68915484 2 30.59035868
|
||||
-1.29349525 2 14.05141063
|
||||
2
|
||||
66.2756081341 2 12.7723591969
|
||||
370.71371825 2 29.355622426
|
||||
370.71371824 2 29.35562242
|
||||
66.27560813 2 12.77235919
|
||||
2
|
||||
49.7626505709 2 12.5247148487
|
||||
271.662810283 2 33.5169454376
|
||||
271.66281028 2 33.51694543
|
||||
49.76265057 2 12.52471484
|
||||
|
||||
Zn GEN 10 2
|
||||
4
|
||||
20.00000000 1 35.80797616
|
||||
716.15952323 3 34.53646083
|
||||
-204.68393323 2 28.62830178
|
||||
0.76026614 2 7.96239682
|
||||
2
|
||||
431.70804302 2 35.02141356
|
||||
95.87640437 2 14.63498691
|
||||
2
|
||||
313.57770563 2 42.22979234
|
||||
74.01270048 2 14.57429304
|
||||
|
||||
|
||||
@ -953,6 +953,7 @@ Subroutines / functions
|
||||
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All i are retrieved for j,k,l fixed.
|
||||
physicist convention : <ij|kl>
|
||||
|
||||
Needs:
|
||||
|
||||
@ -1224,6 +1225,8 @@ Subroutines / functions
|
||||
subroutine two_e_integrals_index(i,j,k,l,i1)
|
||||
|
||||
|
||||
Gives a unique index for i,j,k,l using permtuation symmetry.
|
||||
i <-> k, j <-> l, and (i,k) <-> (j,l)
|
||||
|
||||
Called by:
|
||||
|
||||
@ -1255,7 +1258,7 @@ Subroutines / functions
|
||||
* :c:data:`mo_integrals_erf_cache`
|
||||
* :c:data:`mo_integrals_erf_map`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:func:`two_e_integrals_index_reverse`
|
||||
* :c:func:`test`
|
||||
|
||||
|
||||
.. c:function:: two_e_integrals_index_reverse:
|
||||
@ -1268,6 +1271,15 @@ Subroutines / functions
|
||||
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
|
||||
|
||||
|
||||
Computes the 4 indices $i,j,k,l$ from a unique index $i_1$.
|
||||
For 2 indices $i,j$ and $i \le j$, we have
|
||||
$p = i(i-1)/2 + j$.
|
||||
The key point is that because $j < i$,
|
||||
$i(i-1)/2 < p \le i(i+1)/2$. So $i$ can be found by solving
|
||||
$i^2 - i - 2p=0$. One obtains $i=1 + \sqrt{1+8p}/2$
|
||||
and $j = p - i(i-1)/2$.
|
||||
This rule is applied 3 times. First for the symmetry of the
|
||||
pairs (i,k) and (j,l), and then for the symmetry within each pair.
|
||||
|
||||
Called by:
|
||||
|
||||
@ -1275,11 +1287,5 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`two_e_integrals_index`
|
||||
* :c:func:`test`
|
||||
|
||||
|
||||
@ -51,3 +51,13 @@ EZFIO parameters
|
||||
|
||||
Beta one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_alpha_ao
|
||||
|
||||
Alpha one body density matrix on the |AO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_beta_ao
|
||||
|
||||
Beta one body density matrix on the |AO| basis computed with the wave function
|
||||
|
||||
|
||||
@ -241,6 +241,7 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
@ -339,6 +340,7 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
@ -468,6 +470,7 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
@ -532,6 +535,7 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: m_knowles
|
||||
@ -608,6 +612,7 @@ Providers
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_x_alpha_ao_pbe`
|
||||
@ -749,6 +754,7 @@ Providers
|
||||
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
@ -818,6 +824,7 @@ Subroutines / functions
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
@ -108,10 +108,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -150,8 +152,6 @@ Providers
|
||||
* :c:data:`closed_shell_ref_bitmask`
|
||||
* :c:data:`psi_cas`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
|
||||
.. c:var:: closed_shell_ref_bitmask
|
||||
@ -246,10 +246,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -374,10 +376,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -814,10 +818,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -943,10 +949,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1021,10 +1029,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1099,10 +1109,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1110,12 +1122,12 @@ Providers
|
||||
.. c:var:: list_core_inact_act
|
||||
|
||||
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
|
||||
integer, allocatable :: list_core_inact_act_reverse (mo_num)
|
||||
integer, allocatable :: list_core_inact_act_reverse (n_core_inact_act_orb)
|
||||
|
||||
|
||||
|
||||
@ -1125,7 +1137,8 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
@ -1134,12 +1147,12 @@ Providers
|
||||
.. c:var:: list_core_inact_act_reverse
|
||||
|
||||
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
|
||||
integer, allocatable :: list_core_inact_act_reverse (mo_num)
|
||||
integer, allocatable :: list_core_inact_act_reverse (n_core_inact_act_orb)
|
||||
|
||||
|
||||
|
||||
@ -1149,7 +1162,8 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
@ -1225,10 +1239,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1303,10 +1319,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1381,10 +1399,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1459,14 +1479,38 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
|
||||
.. c:var:: list_inact_act
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_inact_act (n_inact_act_orb)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_inact_reverse
|
||||
|
||||
|
||||
@ -1537,10 +1581,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1615,10 +1661,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1693,10 +1741,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1772,9 +1822,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -1813,31 +1867,26 @@ Providers
|
||||
.. c:var:: n_core_inact_act_orb
|
||||
|
||||
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
|
||||
integer :: n_core_inact_act_orb
|
||||
|
||||
|
||||
Reunion of the core, inactive and active bitmasks
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`core_inact_act_bitmask_4`
|
||||
* :c:data:`list_core_inact_act`
|
||||
|
||||
|
||||
@ -1919,9 +1968,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2004,9 +2057,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2072,6 +2129,32 @@ Providers
|
||||
* :c:data:`generators_bitmask_restart`
|
||||
|
||||
|
||||
.. c:var:: n_inact_act_orb
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_inact_act_orb
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact_act`
|
||||
|
||||
|
||||
.. c:var:: n_inact_orb
|
||||
|
||||
|
||||
@ -2129,9 +2212,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2309,9 +2396,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2412,7 +2503,6 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_int`
|
||||
|
||||
@ -2426,7 +2516,6 @@ Providers
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
|
||||
integer :: n_core_inact_act_orb
|
||||
|
||||
|
||||
Reunion of the core, inactive and active bitmasks
|
||||
@ -2436,7 +2525,7 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
|
||||
@ -2570,10 +2659,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
|
||||
@ -344,6 +344,34 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_match_weight
|
||||
|
||||
|
||||
File : :file:`cipsi/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: pt2_match_weight (N_states)
|
||||
|
||||
|
||||
Weights adjusted along the selection to make the PT2 contributions
|
||||
of each state coincide.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_weight`
|
||||
|
||||
|
||||
.. c:var:: pt2_mindetinfirstteeth
|
||||
|
||||
|
||||
@ -698,6 +726,7 @@ Providers
|
||||
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_match_weight`
|
||||
|
||||
|
||||
|
||||
@ -854,6 +883,8 @@ Subroutines / functions
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`do_only_1h1p`
|
||||
* :c:data:`h0_type`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Called by:
|
||||
@ -1584,6 +1615,7 @@ Subroutines / functions
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -1805,6 +1837,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`fci`
|
||||
* :c:func:`pt2`
|
||||
|
||||
Calls:
|
||||
@ -1991,6 +2024,7 @@ Subroutines / functions
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -2344,6 +2378,7 @@ Subroutines / functions
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
@ -2415,6 +2450,7 @@ Subroutines / functions
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
|
||||
@ -2441,6 +2477,7 @@ Subroutines / functions
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`state_average_weight`
|
||||
@ -2456,7 +2493,7 @@ Subroutines / functions
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Called by:
|
||||
@ -2496,4 +2533,5 @@ Subroutines / functions
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||