subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,EcDD) ! Compute the restricted version of the 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) ! Local variables integer :: iEns,jEns double precision,allocatable :: aMFL(:,:) double precision :: dEcdw(nEns) double precision,external :: Kronecker_delta ! Output variables double precision,intent(out) :: EcDD(nEns) ! Allocation allocate(aMFL(3,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, singly-excited and doubly-excited states do iEns=1,nEns call restricted_elda_correlation_energy(aMFL(1:3,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns)) end do EcDD(:) = 0d0 do iEns=1,nEns do jEns=1,nEns EcDD(iEns) = EcDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEcdw(jEns) - dEcdw(1)) end do end do end subroutine RMFL20_lda_correlation_derivative_discontinuity