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fix bug for Ncentered

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Pierre-Francois Loos 2021-11-24 14:09:12 +01:00
parent 1f0d426570
commit e3f00248ee
1 changed files with 5 additions and 1 deletions
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6
src/eDFT/read_options_dft.f90
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@ -382,7 +382,11 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
if (doNcentered) then if (doNcentered) then
do iEns=2,nEns do iEns=2,nEns
wEns(iEns) = (nEl(1)/nEl(iEns))*wEns(iEns) if(nEl(iEns) > 0d0) then
wEns(iEns) = (nEl(1)/nEl(iEns))*wEns(iEns)
else
wEns(iENs) = 0d0
end if
end do end do
end if end if