Merge pull request #880 from edoapra/test721

one more update from master
nwchemgit · Oct 4, 2023 · 487f8b9 · 487f8b9
2 parents 9b67067 + 5523265
commit 487f8b9
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F
@@ -791,7 +791,7 @@ subroutine tddft_analysis(rtdb,geom,ao_bas_han,nroots,nbf_ao,
           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)