subroutine MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec) ! Compute eLDA correlation part of the derivative discontinuity 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) ! Local variables integer :: iEns,jEns double precision,allocatable :: aMFL(:,:) double precision :: dEc(nsp,nEns) double precision,external :: Kronecker_delta ! Output variables double precision,intent(out) :: Ec(nsp,nEns) ! Allocation allocate(aMFL(3,nEns)) ! Parameters for weight-dependent LDA correlation functional aMFL(1,1) = -0.0238184d0 aMFL(2,1) = +0.00575719d0 aMFL(3,1) = +0.0830576d0 aMFL(1,2) = -0.0282814d0 aMFL(2,2) = +0.00340758d0 aMFL(3,2) = +0.0663967d0 aMFL(1,3) = -0.0144633d0 aMFL(2,3) = -0.0504501d0 aMFL(3,3) = +0.0331287d0 ! Compute correlation energy for ground, singly-excited and doubly-excited states do iEns=1,nEns call elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns)) end do Ec(:,:) = 0d0 do iEns=1,nEns do jEns=1,nEns Ec(:,iEns) = Ec(:,iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEc(:,jEns) - dEc(:,1)) end do end do end subroutine MFL20_lda_correlation_derivative_discontinuity