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Added flag for small/large core
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@ -13,10 +13,11 @@ zero.
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Usage:
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qp_set_frozen_core [-q|--query] EZFIO_DIR
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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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@ -46,16 +47,47 @@ def main(arguments):
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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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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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else:
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n_frozen += 9
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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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@ -65,10 +97,10 @@ def main(arguments):
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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, sys.argv[1]))
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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, sys.argv[1]))
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(n_frozen, n_frozen+1, mo_num, filename))
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