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qp_set_frozen_core.py accepts 0 core MOs

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Anthony Scemama 2015-02-23 14:26:07 +01:00
parent b7beac4557
commit 3529950720
1 changed files with 4 additions and 1 deletions
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scripts/qp_set_frozen_core.py
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@ -19,6 +19,9 @@ for charge in ezfio.nuclei_nucl_charge:
mo_tot_num = ezfio.mo_basis_mo_tot_num mo_tot_num = ezfio.mo_basis_mo_tot_num
os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) ) if nb == 0:
os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(1, mo_tot_num, sys.argv[1]) )
else:
os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )