subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux) ! Compute the auxiliary KS energies implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nEns integer,intent(in) :: nO(nspin) double precision,intent(in) :: eps(nBas,nspin) ! Local variables integer :: iEns,ispin ! Output variables double precision,intent(out) :: Eaux(nspin,nEns) ! N-electron ground state iEns = 1 do ispin=1,nspin Eaux(ispin,iEns) = sum(eps(1:nO(ispin),ispin)) end do ! N-1-electron ground state iEns = 2 Eaux(1,iEns) = sum(eps(1:nO(1),1)) if(nO(2) > 1) then Eaux(2,iEns) = sum(eps(1:nO(2)-1,2)) else Eaux(2,iEns) = 0d0 end if ! N+1 ground state iEns = 3 Eaux(1,iEns) = sum(eps(1:nO(1)+1,1)) Eaux(2,iEns) = sum(eps(1:nO(2),2)) end subroutine unrestricted_auxiliary_energy