subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,doNcentered,Eaux) ! 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) logical,intent(in) :: doNcentered ! Local variables integer :: iEns,iBas integer :: ispin integer :: p double precision,allocatable :: nEl(:) ! Output variables double precision,intent(out) :: Eaux(nspin,nEns) allocate(nEl(nEns)) nEl(:) = 0d0 do iEns=1,nEns do iBas=1,nBas nEl(iEns) = nEl(iEns) + occnum(iBas,1,iEns) + occnum(iBas,2,iEns) end do end do ! 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 ! if (doNcentered .NE. 0) then ! Eaux(:,iEns) = Eaux(:,iEns)*(nEl(iEns)/nEl(1)) ! end if end do end subroutine unrestricted_auxiliary_energy