mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
80 lines
1.7 KiB
Python
Executable File
80 lines
1.7 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] EZFIO_DIR
|
|
|
|
Options:
|
|
-q --query Prints in the standard output the number of frozen MOs
|
|
|
|
"""
|
|
|
|
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:
|
|
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
|
|
|
|
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, sys.argv[1]))
|
|
else:
|
|
os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
|
|
(n_frozen, n_frozen+1, mo_num, sys.argv[1]))
|
|
|
|
|
|
|
|
if __name__ == '__main__':
|
|
ARGUMENTS = docopt(__doc__)
|
|
main(ARGUMENTS)
|