diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py new file mode 100755 index 00000000..62f7afe2 --- /dev/null +++ b/scripts/qp_set_frozen_core.py @@ -0,0 +1,24 @@ +#!/usr/bin/env python + +import os +import sys + +sys.path = [ os.environ["QPACKAGE_ROOT"]+"/EZFIO/Python" ] + sys.path +from ezfio import ezfio + +ezfio.set_filename(sys.argv[1]) + +nb = 0 +for charge in ezfio.nuclei_nucl_charge: + if charge < 5: + pass + elif charge < 13: + nb += 1 + else: + nb += 5 + +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]) ) + +