subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec) ! Compute eLDA correlation energy 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) :: rhow(nGrid,nspin) double precision,intent(in) :: rho(nGrid,nspin) ! Local variables logical :: LDA_centered = .false. integer :: iEns,isp double precision :: EcLDA(nsp) double precision,allocatable :: aLF(:,:) double precision,allocatable :: EceLDA(:,:) ! Output variables double precision :: Ec(nsp) ! Allocation allocate(aLF(3,nEns),EceLDA(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_individual_energy(nEns,aLF(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns)) end do ! LDA-centered functional EcLDA(:) = 0d0 if(LDA_centered) then call W38_lda_correlation_individual_energy(nGrid,weight(:),rhow(:,:),rho(:,:),EcLDA(:)) do iEns=1,nEns do isp=1,nsp EceLDA(isp,iEns) = EceLDA(isp,iEns) + EcLDA(isp) - EceLDA(isp,1) end do end do end if ! Weight-denpendent functional for ensembles Ec(:) = 0d0 do iEns=1,nEns do isp=1,nsp Ec(isp) = Ec(isp) + wEns(iEns)*EceLDA(isp,iEns) enddo enddo end subroutine LF19_lda_correlation_individual_energy