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added the possibility to unset frozen core orbitals

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eginer 2022-03-07 16:36:35 +01:00
parent 173ea9eab1
commit 980b48d906
1 changed files with 4 additions and 1 deletions
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bin/qp_set_frozen_core
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@ -7,12 +7,13 @@ 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. If pseudo-potentials are used, all the MOs are set as Active.
Usage: Usage:
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR qp_set_frozen_core [-q|--query] [(-l|-s|-u|--large|--small|--unset)] EZFIO_DIR
Options: Options:
-q --query Prints in the standard output the number of frozen MOs -q --query Prints in the standard output the number of frozen MOs
-l --large Use a small core -l --large Use a small core
-s --small Use a large core -s --small Use a large core
-u --unset Unset frozen core
Default numbers of frozen electrons: Default numbers of frozen electrons:
@ -88,7 +89,9 @@ def main(arguments):
elif charge <= 54: n_frozen += 9 elif charge <= 54: n_frozen += 9
elif charge <= 86: n_frozen += 18 elif charge <= 86: n_frozen += 18
elif charge <= 118: n_frozen += 27 elif charge <= 118: n_frozen += 27
elif arguments["--unset"]:
n_frozen = 0
else: # default else: # default
for charge in ezfio.nuclei_nucl_charge: for charge in ezfio.nuclei_nucl_charge:
if charge <= 4: pass if charge <= 4: pass