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qp2/bin/qp_set_frozen_large_core

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#!/usr/bin/env python3
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"""
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:
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print("source quantum_package.rc")
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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"]:
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print(n_frozen)
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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)