123 lines
3.6 KiB
Python
Executable File
123 lines
3.6 KiB
Python
Executable File
#!/usr/bin/env python3
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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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Usage:
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qp_set_frozen_core [-q|--query] [(-l|-s|-u|--large|--small|--unset)] 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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-s --small Use a small core
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-u --unset Unset frozen core
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Default numbers of frozen electrons:
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========== ========= ======= =======
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Range Default Small Large
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========== ========= ======= =======
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H -> He 0 0 0
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Li -> Be 0 0 2
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B -> Ne 2 2 2
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Na -> Mg 2 2 10
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Al -> Ar 10 2 10
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K -> Ca 10 10 18
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Sc -> Zn 10 10 18
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Ga -> Kr 18 10 18
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Rb -> Sr 18 18 36
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Y -> Cd 18 18 36
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In -> Xe 36 18 36
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Cs -> Ba 36 36 54
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La -> Hg 36 36 54
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Tl -> Rn 54 36 54
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Fr -> Ra 54 54 86
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Ac -> Cn 54 54 86
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Nh -> Og 86 54 86
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========== ========= ======= =======
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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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if not do_pseudo:
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if arguments["--large"]:
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for charge in ezfio.nuclei_nucl_charge:
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if charge <= 2: pass
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elif charge <= 10: n_frozen += 1
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elif charge <= 18: n_frozen += 5
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elif charge <= 36: n_frozen += 9
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elif charge <= 54: n_frozen += 18
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elif charge <= 86: n_frozen += 27
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elif charge <= 118: n_frozen += 43
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elif arguments["--small"]:
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if charge <= 4: pass
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elif charge <= 18: n_frozen += 1
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elif charge <= 36: n_frozen += 5
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elif charge <= 54: n_frozen += 9
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elif charge <= 86: n_frozen += 18
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elif charge <= 118: n_frozen += 27
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elif arguments["--unset"]:
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n_frozen = 0
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else: # default
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for charge in ezfio.nuclei_nucl_charge:
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if charge <= 4: pass
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elif charge <= 12: n_frozen += 1
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elif charge <= 30: n_frozen += 5
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elif charge <= 48: n_frozen += 9
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elif charge <= 80: n_frozen += 18
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elif charge <= 112: 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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