From 3529950720e01e0dbb35c32bb96b253fae2c6699 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 23 Feb 2015 14:26:07 +0100 Subject: [PATCH] qp_set_frozen_core.py accepts 0 core MOs --- scripts/qp_set_frozen_core.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py index 62f7afe2..8f64d421 100755 --- a/scripts/qp_set_frozen_core.py +++ b/scripts/qp_set_frozen_core.py @@ -19,6 +19,9 @@ for charge in ezfio.nuclei_nucl_charge: 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]) )