subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,Ec) ! Compute the correlation part of the derivative discontinuity implicit none include 'parameters.h' ! Input variables integer,intent(in) :: rung integer,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,nspin) double precision,intent(in) :: drhow(ncart,nGrid,nspin) double precision,intent(in) :: kappa(nEns) ! Local variables double precision :: aC ! Output variables double precision,intent(out) :: Ec(nsp,nEns) select case (rung) ! Hartree calculation case(0) Ec(:,:) = 0d0 ! LDA functionals case(1) call unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! GGA functionals case(2) call unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! MGGA functionals case(3) call unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! Hybrid functionals case(4) call unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) end select end subroutine unrestricted_correlation_derivative_discontinuity