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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-18 18:45:19 +02:00

Fix qp_set_frozen_core

This commit is contained in:
Anthony Scemama 2024-03-26 16:15:20 +01:00
parent e0af6d8425
commit f07db955f8

View File

@ -83,6 +83,7 @@ def main(arguments):
elif charge <= 118: n_frozen += 43
elif arguments["--small"]:
for charge in ezfio.nuclei_nucl_charge:
if charge <= 4: pass
elif charge <= 18: n_frozen += 1
elif charge <= 36: n_frozen += 5