QuantumPackage/bin/qp_set_frozen_large_core

#!/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)