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27 lines
531 B
Org Mode
27 lines
531 B
Org Mode
* Update the CI state average energy
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Computes the state average energy
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\begin{align*}
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E =\sum_{i=1}^{N_{states}} E_i . w_i
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\end{align*}
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$E_i$: energy of state i
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$w_i$: weight of state i
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#+BEGIN_SRC f90 :comments org :tangle update_st_av_ci_energy.irp.f
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subroutine update_st_av_ci_energy(energy)
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implicit none
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double precision, intent(out) :: energy
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integer :: i
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energy = 0d0
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do i = 1, N_states
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energy = energy + ci_energy(i) * state_average_weight(i)
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enddo
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print*, 'ci_energy :', energy
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end
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#+END_SRC
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