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 integer :: iG double precision :: r double precision :: dExdw(nEns) double precision,external :: Kronecker_delta double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0) double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0) ! Output variables double precision,intent(out) :: ExDD(nEns) ! Compute correlation energy for ground- and doubly-excited states dExdw(:) = 0d0 do iG=1,nGrid r = max(0d0,rhow(iG)) if(r > threshold) then dExdw(1) = 0d0 dExdw(2) = dExdw(2) + weight(iG)*(Cx1 - Cx0)*r**(4d0/3d0) end if end do ExDD(:) = 0d0 do iEns=1,nEns do jEns=2,nEns ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns) end do end do end subroutine RMFL20_lda_exchange_derivative_discontinuity