subroutine restricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec) ! Compute the correlation 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) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: drhow(ncart,nGrid) ! Local variables double precision :: aC ! Output variables double precision,intent(out) :: Ec(nEns) select case (rung) ! Hartree calculation case(0) Ec(:) = 0d0 ! LDA functionals case(1) call restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),Ec(:)) ! GGA functionals case(2) call print_warning('!!! derivative discontinuity NYI for GGAs !!!') stop ! Hybrid functionals case(4) call print_warning('!!! derivative discontinuity NYI for hybrids !!!') stop aC = 0.81d0 ! Hartree-Fock calculation case(666) Ec(:) = 0d0 end select end subroutine restricted_correlation_derivative_discontinuity