QuantumPackage/src/mo_optimization/org/update_st_av_ci_energy.org

• Update the CI state average energy

Update the CI state average energy

Computes the state average energy

\begin{align*} E =\sum_{i=1}^{N_{states}} E_i . w_i \end{align*}

$E_i$: energy of state i $w_i$: weight of state i

subroutine update_st_av_ci_energy(energy)

  implicit none
  
  double precision, intent(out) :: energy
  integer :: i

  energy = 0d0
  do i = 1, N_states
    energy = energy + ci_energy(i) * state_average_weight(i)
  enddo
  
  print*, 'ci_energy :', energy
end