2020-02-26 23:30:38 +01:00
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program print_energy
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2020-02-26 15:58:14 +01:00
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implicit none
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BEGIN_DOC
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! Prints the energy of the wave function stored in the |EZFIO| directory.
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END_DOC
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! this has to be done in order to be sure that N_det, psi_det and
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! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
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read_wf = .True.
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touch read_wf
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2020-08-07 23:47:36 +02:00
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PROVIDE N_states
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2020-07-01 20:07:09 +02:00
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if (is_complex) then
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call run_complex
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else
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call run
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endif
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2020-02-26 15:58:14 +01:00
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end
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subroutine run
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implicit none
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2020-08-07 23:47:36 +02:00
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integer :: i,j
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2020-02-26 15:58:14 +01:00
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double precision :: i_H_psi_array(N_states)
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double precision :: E(N_states)
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double precision :: norm(N_states)
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2020-08-07 23:47:36 +02:00
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E(1:N_states) = nuclear_repulsion
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norm(1:N_states) = 0.d0
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2020-02-26 15:58:14 +01:00
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do i=1,N_det
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call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
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size(psi_coef,1), N_states, i_H_psi_array)
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2020-08-07 23:47:36 +02:00
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do j=1,N_states
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norm(j) += psi_coef(i,j)*psi_coef(i,j)
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E(j) += i_H_psi_array(j) * psi_coef(i,j)
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enddo
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2020-02-26 15:58:14 +01:00
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enddo
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print *, 'Energy:'
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do i=1,N_states
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print *, E(i)/norm(i)
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enddo
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end
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2020-07-01 20:07:09 +02:00
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subroutine run_complex
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implicit none
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2020-08-08 02:18:33 +02:00
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integer :: i,j
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2020-07-01 20:07:09 +02:00
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complex*16 :: i_h_psi_array(n_states)
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double precision :: e(n_states)
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double precision :: norm(n_states)
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2020-08-07 23:47:36 +02:00
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e(1:n_states) = nuclear_repulsion
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norm(1:n_states) = 0.d0
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2020-07-01 20:07:09 +02:00
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do i=1,n_det
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call i_H_psi_complex(psi_det(1,1,i), psi_det, psi_coef_complex, N_int, N_det, &
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size(psi_coef_complex,1), N_states, i_H_psi_array)
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2020-08-07 23:47:36 +02:00
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do j=1,n_states
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norm(j) += cdabs(psi_coef_complex(i,j))**2
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E(j) += dble(i_h_psi_array(j) * dconjg(psi_coef_complex(i,j)))
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enddo
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2020-07-01 20:07:09 +02:00
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enddo
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print *, 'Energy:'
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do i=1,N_states
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print *, E(i)/norm(i)
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enddo
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end
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