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restricted individual energies

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Pierre-Francois Loos 2020-03-15 21:48:00 +01:00
parent 444a9f7bf1
commit c947c6cf1d
1 changed files with 1 additions and 1 deletions
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src/eDFT/RVWN5_lda_correlation_potential.f90
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@ -67,7 +67,7 @@ subroutine RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
decdra_p = drsdra*dxdrs*decdx_p decdra_p = drsdra*dxdrs*decdx_p
Fc(mu,nu,1) = Fc(mu,nu,1) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_p + decdra_p*r) Fc(mu,nu) = Fc(mu,nu) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_p + decdra_p*r)
end if end if