subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,& Cx_choice,doNcentered,kappa,ExDD) ! Compute the exchange LDA part of the derivative discontinuity implicit none include 'parameters.h' ! Input variables character(len=12),intent(in) :: DFA integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: aCC_w1(3) double precision,intent(in) :: aCC_w2(3) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered double precision,intent(in) :: kappa(nEns) ! Local variables ! Output variables double precision,intent(out) :: ExDD(nEns) ! Select exchange functional select case (DFA) case ('S51') ExDD(:) = 0d0 case ('CC') call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),& Cx_choice,doNcentered,kappa,ExDD(:)) case default call print_warning('!!! LDA exchange derivative discontinuity not available !!!') stop end select end subroutine unrestricted_lda_exchange_derivative_discontinuity