subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,& Cx_choice,doNcentered,kappa,ExDD) ! Compute the exchange part of the derivative discontinuity implicit none include 'parameters.h' ! Input variables integer,intent(in) :: rung 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) double precision,intent(in) :: drhow(ncart,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 case (rung) ! Hartree calculation case(0) ExDD(:) = 0d0 ! LDA functionals case(1) call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),& rhow(:),Cx_choice,doNcentered,kappa,ExDD(:)) ! GGA functionals case(2) call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:)) ! MGGA functionals case(3) call unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:)) ! Hybrid functionals case(4) call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),& rhow(:),Cx_choice,doNcentered,kappa,ExDD(:)) end select end subroutine unrestricted_exchange_derivative_discontinuity