diff --git a/src/eDFT/unrestricted_individual_energy.f90 b/src/eDFT/unrestricted_individual_energy.f90 index 26a4cda..eae516a 100644 --- a/src/eDFT/unrestricted_individual_energy.f90 +++ b/src/eDFT/unrestricted_individual_energy.f90 @@ -164,17 +164,15 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) & + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns)) end do - print*,E ! Alternative way of calculating individual energies - do iEns=1,nEns - E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) & - + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) & - + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) & - + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns)) - end do - print*,E +! do iEns=1,nEns +! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) & +! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) & +! + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) & +! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns)) +! end do !------------------------------------------------------------------------ ! Excitation energies