mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
123 lines
3.6 KiB
Python
Executable File
123 lines
3.6 KiB
Python
Executable File
#!/usr/bin/env python3
|
|
|
|
|
|
"""
|
|
Automatically finds n, the number of core electrons. Calls qp_set_mo_class
|
|
setting all MOs as Active, except the n/2 first ones which are set as Core.
|
|
If pseudo-potentials are used, all the MOs are set as Active.
|
|
|
|
Usage:
|
|
qp_set_frozen_core [-q|--query] [(-l|-s|-u|--large|--small|--unset)] EZFIO_DIR
|
|
|
|
Options:
|
|
-q --query Prints in the standard output the number of frozen MOs
|
|
-l --large Use a large core
|
|
-s --small Use a small core
|
|
-u --unset Unset frozen core
|
|
|
|
|
|
Default numbers of frozen electrons:
|
|
|
|
========== ========= ======= =======
|
|
Range Default Small Large
|
|
========== ========= ======= =======
|
|
H -> He 0 0 0
|
|
Li -> Be 0 0 2
|
|
B -> Ne 2 2 2
|
|
Na -> Mg 2 2 10
|
|
Al -> Ar 10 2 10
|
|
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
|
|
In -> Xe 36 18 36
|
|
Cs -> Ba 36 36 54
|
|
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
|
|
========== ========= ======= =======
|
|
|
|
|
|
"""
|
|
|
|
import os
|
|
import sys
|
|
import os.path
|
|
|
|
try:
|
|
import qp_path
|
|
except ImportError:
|
|
print("source quantum_package.rc")
|
|
raise
|
|
|
|
from docopt import docopt
|
|
from ezfio import ezfio
|
|
|
|
|
|
def main(arguments):
|
|
"""Main function"""
|
|
|
|
filename = arguments["EZFIO_DIR"]
|
|
ezfio.set_filename(filename)
|
|
|
|
n_frozen = 0
|
|
try:
|
|
do_pseudo = ezfio.pseudo_do_pseudo
|
|
except:
|
|
do_pseudo = False
|
|
|
|
|
|
if not do_pseudo:
|
|
|
|
if arguments["--large"]:
|
|
for charge in ezfio.nuclei_nucl_charge:
|
|
if charge <= 2: pass
|
|
elif charge <= 10: n_frozen += 1
|
|
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
|
|
|
|
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
|
|
elif arguments["--unset"]:
|
|
|
|
n_frozen = 0
|
|
else: # default
|
|
for charge in ezfio.nuclei_nucl_charge:
|
|
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
|
|
|
|
if arguments["--query"]:
|
|
print(n_frozen)
|
|
sys.exit(0)
|
|
|
|
if n_frozen == 0:
|
|
os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
|
|
(mo_num, filename))
|
|
else:
|
|
os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
|
|
(n_frozen, n_frozen+1, mo_num, filename))
|
|
|
|
|
|
|
|
if __name__ == '__main__':
|
|
ARGUMENTS = docopt(__doc__)
|
|
main(ARGUMENTS)
|