From 980b48d9061c9ac74cf11e95df166f3740124d65 Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 7 Mar 2022 16:36:35 +0100 Subject: [PATCH] added the possibility to unset frozen core orbitals --- bin/qp_set_frozen_core | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/bin/qp_set_frozen_core b/bin/qp_set_frozen_core index 879c71de..bc6f6834 100755 --- a/bin/qp_set_frozen_core +++ b/bin/qp_set_frozen_core @@ -7,12 +7,13 @@ setting all MOs as Active, except the n/2 first ones which are set as Core. If pseudo-potentials are used, all the MOs are set as Active. Usage: - qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR + qp_set_frozen_core [-q|--query] [(-l|-s|-u|--large|--small|--unset)] EZFIO_DIR Options: -q --query Prints in the standard output the number of frozen MOs -l --large Use a small core -s --small Use a large core + -u --unset Unset frozen core Default numbers of frozen electrons: @@ -88,7 +89,9 @@ def main(arguments): elif charge <= 54: n_frozen += 9 elif charge <= 86: n_frozen += 18 elif charge <= 118: n_frozen += 27 + elif arguments["--unset"]: + n_frozen = 0 else: # default for charge in ezfio.nuclei_nucl_charge: if charge <= 4: pass