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110 lines
2.4 KiB
Python
Executable File
110 lines
2.4 KiB
Python
Executable File
#!/usr/bin/env python2
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"""
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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
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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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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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"""
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import os
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import sys
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import os.path
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try:
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import qp_path
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except ImportError:
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print "source .quantum_package.rc"
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raise
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from docopt import docopt
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from ezfio import ezfio
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def main(arguments):
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"""Main function"""
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filename = arguments["EZFIO_DIR"]
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ezfio.set_filename(filename)
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n_frozen = 0
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try:
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do_pseudo = ezfio.pseudo_do_pseudo
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except:
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do_pseudo = False
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large = 0
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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:
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for charge in ezfio.nuclei_nucl_charge:
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if charge <= 2:
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pass
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elif charge <= 10:
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n_frozen += 1
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elif charge <= 18:
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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
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elif charge <= 86:
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n_frozen += 27
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elif charge <= 118:
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n_frozen += 43
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if size == small:
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for charge in ezfio.nuclei_nucl_charge:
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if charge < 5:
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pass
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elif charge < 13:
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n_frozen += 1
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elif charge < 31:
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n_frozen += 5
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elif charge < 49:
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n_frozen += 9
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elif charge < 81:
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n_frozen += 18
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elif charge < 113:
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n_frozen += 27
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mo_num = ezfio.mo_basis_mo_num
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if arguments["--query"]:
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print n_frozen
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sys.exit(0)
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if n_frozen == 0:
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os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
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(mo_num, filename))
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else:
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os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
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(n_frozen, n_frozen+1, mo_num, filename))
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if __name__ == '__main__':
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ARGUMENTS = docopt(__doc__)
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main(ARGUMENTS)
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