subroutine RMFL20_lda_correlation_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc) ! Compute Marut-Fromager-Loos weight-dependent LDA correlation potential implicit none include 'parameters.h' ! Input variables logical,intent(in) :: LDA_centered integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: nBas double precision,intent(in) :: AO(nBas,nGrid) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: iEns double precision,allocatable :: aMFL(:,:) double precision,allocatable :: FcLDA(:,:) double precision,allocatable :: FceLDA(:,:,:) ! Output variables double precision,intent(out) :: Fc(nBas,nBas) ! Allocation allocate(aMFL(3,nEns),FcLDA(nBas,nBas),FceLDA(nBas,nBas,nEns)) ! Parameters for weight-dependent LDA correlation functional aMFL(1,1) = -0.0238184d0 aMFL(2,1) = +0.00540994d0 aMFL(3,1) = +0.0830766d0 aMFL(1,2) = -0.0282814d0 aMFL(2,2) = +0.00273925d0 aMFL(3,2) = +0.0664914d0 aMFL(1,3) = -0.0144633d0 aMFL(2,3) = -0.0506019d0 aMFL(3,3) = +0.0331417d0 ! Compute correlation energy for ground- and doubly-excited states do iEns=1,nEns call restricted_elda_correlation_potential(aMFL(1:3,iEns),nGrid,weight(:),nBas,AO(:,:),rho(:),FceLDA(:,:,iEns)) end do ! LDA-centered functional if(LDA_centered) then call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),FcLDA(:,:)) FceLDA(:,:,3) = FcLDA(:,:) + wEns(3)*(FceLDA(:,:,3) - FceLDA(:,:,1)) FceLDA(:,:,2) = FcLDA(:,:) + wEns(2)*(FceLDA(:,:,2) - FceLDA(:,:,1)) FceLDA(:,:,1) = FcLDA(:,:) end if ! Weight-denpendent functional for ensembles Fc(:,:) = 0d0 do iEns=1,nEns Fc(:,:) = Fc(:,:) + wEns(iEns)*FceLDA(:,:,iEns) enddo end subroutine RMFL20_lda_correlation_potential