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Merge pull request #827 from dmejiar/TDDFT

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pol check leads to wrong symmetry
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NWChem: Open Source High-Performance Computational Chemistry 2023-07-13 11:56:04 -07:00 • committed by GitHub
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3 changed files with 906 additions and 869 deletions
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861
QA/tests/dft_ncap/dft_ncap.out
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912
QA/tests/ritddft_h2o/ritddft_h2o.out
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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)