subroutine restricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec) ! Compute the correlation energy of individual states implicit none include 'parameters.h' ! Input variables integer,intent(in) :: rung character(len=12),intent(in) :: DFA logical,intent(in) :: LDA_centered 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) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(ncart,nGrid) ! Local variables double precision :: EcLDA double precision :: EcGGA double precision :: aC ! Output variables double precision,intent(out) :: Ec select case (rung) ! Hartree calculation case(0) Ec = 0d0 ! LDA functionals case(1) call restricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ec) ! 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 ! Hartree-Fock calculation case(666) Ec = 0d0 end select end subroutine restricted_correlation_individual_energy