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531 B
531 B
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