subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ) ! Compute Loos-Fromager's LDA contribution to Levy-Zahariev shift 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) double precision,intent(in) :: rho(nGrid,nspin) ! Local variables logical :: LDA_centered = .false. integer :: iEns double precision :: EcLZLDA(nsp) double precision,allocatable :: aLF(:,:) double precision,allocatable :: EcLZeLDA(:,:) ! Output variables double precision,intent(out) :: EcLZ(nsp) ! Allocation allocate(aLF(3,nEns),EcLZeLDA(nsp,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_Levy_Zahariev_shift(nEns,aLF(:,iEns),nGrid,weight(:),rho(:,:),EcLZeLDA(:,iEns)) end do ! LDA-centered functional EcLZLDA(:) = 0d0 if(LDA_centered) then call VWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:,:),EcLZLDA(:)) do iEns=1,nEns EcLZeLDA(:,iEns) = EcLZeLDA(:,iEns) + EcLZLDA(:)- EcLZeLDA(:,1) end do end if ! Weight-denpendent functional for ensembles EcLZ(:) = 0d0 do iEns=1,nEns EcLZ(:) = EcLZ(:) + wEns(iEns)*EcLZeLDA(:,iEns) enddo end subroutine LF19_lda_correlation_Levy_Zahariev_shift