subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex) ! Compute the exchange energy of individual states 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) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(ncart,nGrid) ! Local variables double precision :: ExLDA double precision :: ExGGA double precision :: ExHF ! Output variables double precision,intent(out) :: Ex select case (rung) ! Hartree calculation case(0) Ex = 0d0 ! LDA functionals case(1) call lda_exchange_individual_energy(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ex) ! 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 ! Hartree-Fock calculation case(666) ! call fock_exchange_individual_energy(nEns,wEns(:),nBas,P,FxHF,ExHF) Ex = ExHF end select end subroutine exchange_individual_energy