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added the possibility to unset frozen core orbitals
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@ -7,12 +7,13 @@ 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|--large|--small)] EZFIO_DIR
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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 small core
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-s --small Use a large core
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-u --unset Unset frozen core
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Default numbers of frozen electrons:
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@ -88,7 +89,9 @@ def main(arguments):
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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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