From c994a8872aa058db3f42173b06c5552cc2276df1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 May 2019 15:46:23 +0200 Subject: [PATCH] Added flag for small/large core --- bin/qp_set_frozen_core | 56 +++++++++++++++++++++++++++++++++--------- 1 file changed, 44 insertions(+), 12 deletions(-) diff --git a/bin/qp_set_frozen_core b/bin/qp_set_frozen_core index 88e94230..3a7795cd 100755 --- a/bin/qp_set_frozen_core +++ b/bin/qp_set_frozen_core @@ -13,10 +13,11 @@ zero. Usage: - qp_set_frozen_core [-q|--query] EZFIO_DIR + qp_set_frozen_core [-q|--query] [-l|--large] EZFIO_DIR Options: -q --query Prints in the standard output the number of frozen MOs + -l --large Use a large core """ @@ -46,16 +47,47 @@ def main(arguments): except: do_pseudo = False + large = 0 + small = 1 + + size = small + if arguments["--large"]: + size = large + if not do_pseudo: - for charge in ezfio.nuclei_nucl_charge: - if charge < 5: - pass - elif charge < 13: - n_frozen += 1 - elif charge < 31: - n_frozen += 5 - else: - n_frozen += 9 + + if size == large: + for charge in ezfio.nuclei_nucl_charge: + if charge <= 2: + pass + elif charge <= 10: + n_frozen += 1 + elif charge <= 18: + n_frozen += 5 + elif charge <= 36: + n_frozen += 9 + elif charge <= 54: + n_frozen += 18 + elif charge <= 86: + n_frozen += 27 + elif charge <= 118: + n_frozen += 43 + + if size == small: + + for charge in ezfio.nuclei_nucl_charge: + if charge < 5: + pass + elif charge < 13: + n_frozen += 1 + elif charge < 31: + n_frozen += 5 + elif charge < 49: + n_frozen += 9 + elif charge < 81: + n_frozen += 18 + elif charge < 113: + n_frozen += 27 mo_num = ezfio.mo_basis_mo_num @@ -65,10 +97,10 @@ def main(arguments): if n_frozen == 0: os.system("""qp_set_mo_class -a "[1-%d]" %s""" % - (mo_num, sys.argv[1])) + (mo_num, filename)) else: os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" % - (n_frozen, n_frozen+1, mo_num, sys.argv[1])) + (n_frozen, n_frozen+1, mo_num, filename))