8000 one more update from master by edoapra · Pull Request #880 · nwchemgit/nwchem · GitHub
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one more update from master #880

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Merged
merged 1 commit into from
Oct 4, 2023
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one more update from master #880

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2 changes: 1 addition & 1 deletion src/nwdft/lr_tddft/tddft_analysis.F
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
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