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pol check leads to wrong symmetry

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Daniel Mejia-Rodriguez 2023-07-12 12:58:21 -07:00 • committed by edoapra
parent 9b67067953
commit 5523265bea
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src/nwdft/lr_tddft/tddft_analysis.F
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@ -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)