subroutine correlation_Levy_Zahariev_shift(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,EcLZ) ! Compute the correlation part of the Levy-Zahariev shift 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) :: rho(nGrid,nspin) double precision,intent(in) :: drho(ncart,nGrid,nspin) ! Local variables double precision :: EcLZLDA(nsp),EcLZGGA(nsp) double precision :: aC ! Output variables double precision,intent(out) :: EcLZ(nsp) select case (rung) ! Hartree calculation case(0) EcLZ(:) = 0d0 ! LDA functionals case(1) call lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),EcLZ(:)) ! GGA functionals case(2) call print_warning('!!! Individual energies NYI for GGAs !!!') stop ! Hybrid functionals case(4) call print_warning('!!! Individual energies NYI for hybrids !!!') stop aC = 0.81d0 EcLZ(:) = EcLZLDA(:) + aC*(EcLZGGA(:) - EcLZLDA(:)) ! Hartree-Fock calculation case(666) EcLZ(:) = 0d0 end select end subroutine correlation_Levy_Zahariev_shift