From 5523265bea4f7868ee4c277806538d4100bcfcd9 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 12:58:21 -0700 Subject: [PATCH] pol check leads to wrong symmetry --- src/nwdft/lr_tddft/tddft_analysis.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F index e1ec4d916c..0fe4880fa5 100644 --- a/src/nwdft/lr_tddft/tddft_analysis.F +++ b/src/nwdft/lr_tddft/tddft_analysis.F @@ -791,7 +791,7 @@ c enddo endif ! nov(i) check enddo - if (pol.lt.1) then + if (pol.gt.0) then jsym=ieor(isym-1,int_mb(k_irs(pol)+occ-1)-1)+1 jsym=ieor(jsym-1,int_mb(k_irs(pol)+vir-1)-1)+1 call sym_irrepname(geom,jsym,oname)