subroutine LF19_lda_correlation_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fc) ! Compute Loos-Fromager weight-dependent LDA correlation potential implicit none include 'parameters.h' ! Input variables 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,nspin) ! Local variables logical :: LDA_centered = .false. integer :: iEns double precision,allocatable :: aLF(:,:) double precision,allocatable :: FcLDA(:,:,:) double precision,allocatable :: FceLDA(:,:,:,:) ! Output variables double precision,intent(out) :: Fc(nBas,nBas,nspin) ! Allocation allocate(aLF(3,nEns),FcLDA(nBas,nBas,nspin),FceLDA(nBas,nBas,nspin,nEns)) ! Parameters for weight-dependent LDA correlation functional aLF(1,1) = -0.0238184d0 aLF(2,1) = +0.00575719d0 aLF(3,1) = +0.0830576d0 aLF(1,2) = -0.0282814d0 aLF(2,2) = +0.00340758d0 aLF(3,2) = +0.0663967d0 aLF(1,3) = -0.0144633d0 aLF(2,3) = -0.0504501d0 aLF(3,3) = +0.0331287d0 ! Compute correlation energy for ground, singly-excited and doubly-excited states do iEns=1,nEns call elda_correlation_potential(nEns,aLF(:,iEns),nGrid,weight,nBas,AO,rho,FceLDA(:,:,:,iEns)) end do ! LDA-centered functional FcLDA(:,:,:) = 0d0 if(LDA_centered) then call VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA) do iEns=1,nEns FceLDA(:,:,:,iEns) = FceLDA(:,:,:,iEns) + FcLDA(:,:,:) - FceLDA(:,:,:,1) end do end if ! Weight-denpendent functional for ensembles Fc(:,:,:) = 0d0 do iEns=1,nEns Fc(:,:,:) = Fc(:,:,:) + wEns(iEns)*FceLDA(:,:,:,iEns) enddo end subroutine LF19_lda_correlation_potential