From f3f304656367eac87cb544b066aca4bbd839e6fd Mon Sep 17 00:00:00 2001 From: "M. Chandler Bennett" Date: Tue, 12 Jun 2018 09:30:37 -0400 Subject: [PATCH] Correcting spin-multiplicity --- plugins/QMC/qp_convert_qmcpack_to_ezfio.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index 94f0c347..40619bb5 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -60,7 +60,7 @@ beta = ezfio.get_electrons_elec_beta_num() print "elec_alpha_num", alpha print "elec_beta_num", beta print "elec_tot_num", alpha + beta -print "spin_multiplicity", 2 * (alpha - beta) + 1 +print "spin_multiplicity", (alpha - beta) + 1 l_label = ezfio.get_nuclei_nucl_label() l_charge = ezfio.get_nuclei_nucl_charge()