subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,ExDD) ! Compute the restricted version of the eLDA exchange 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 :: Cx(nEns) double precision :: dExdw(nEns) double precision,external :: Kronecker_delta ! Output variables double precision,intent(out) :: ExDD(nEns) ! Weight-dependent Cx coefficient for RMFL20 exchange functional Cx(1) = Cx0 Cx(2) = Cx1 ! Compute correlation energy for ground, singly-excited and doubly-excited states do iEns=1,nEns call restricted_elda_exchange_energy(nEns,Cx(iEns),nGrid,weight(:),rhow(:),dExdw(iEns)) end do ExDD(:) = 0d0 do iEns=1,nEns do jEns=1,nEns ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dExdw(jEns) - dExdw(1)) end do end do end subroutine RMFL20_lda_exchange_derivative_discontinuity