From c947c6cf1db6abf9fa59cf0ba3eb3ceb7dedacdd Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 15 Mar 2020 21:48:00 +0100 Subject: [PATCH] restricted individual energies --- src/eDFT/RVWN5_lda_correlation_potential.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/eDFT/RVWN5_lda_correlation_potential.f90 b/src/eDFT/RVWN5_lda_correlation_potential.f90 index 72a6f35..1ba1057 100644 --- a/src/eDFT/RVWN5_lda_correlation_potential.f90 +++ b/src/eDFT/RVWN5_lda_correlation_potential.f90 @@ -67,7 +67,7 @@ subroutine RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) 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