subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,Eaux,occnum) ! Compute the auxiliary KS energies implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nEns double precision,intent(in) :: eps(nBas,nspin) double precision,intent(in) :: occnum(nBas,nspin,nEns) ! Local variables integer :: iEns integer :: ispin integer :: p ! Output variables double precision,intent(out) :: Eaux(nspin,nEns) ! Compute auxiliary energies for each state of the ensemble based on occupation numbers Eaux(:,:) = 0d0 do iEns=1,nEns do ispin=1,nspin do p=1,nBas Eaux(ispin,iEns) = Eaux(ispin,iEns) + occnum(p,ispin,iEns)*eps(p,ispin) end do end do end do end subroutine unrestricted_auxiliary_energy