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@ -8,6 +8,7 @@ program print_energy
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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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PROVIDE N_states
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if (is_complex) then
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call run_complex
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else
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@ -17,18 +18,20 @@ end
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subroutine run
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implicit none
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integer :: i
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integer :: i,j
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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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E(:) = nuclear_repulsion
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norm(:) = 0.d0
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E(1:N_states) = nuclear_repulsion
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norm(1:N_states) = 0.d0
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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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norm(:) += psi_coef(i,:)**2
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E(:) += i_H_psi_array(:) * psi_coef(i,:)
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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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enddo
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print *, 'Energy:'
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@ -44,13 +47,15 @@ subroutine run_complex
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double precision :: e(n_states)
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double precision :: norm(n_states)
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e(:) = nuclear_repulsion
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norm(:) = 0.d0
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e(1:n_states) = nuclear_repulsion
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norm(1:n_states) = 0.d0
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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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norm(:) += cdabs(psi_coef_complex(i,:))**2
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E(:) += dble(i_h_psi_array(:) * dconjg(psi_coef_complex(i,:)))
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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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enddo
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print *, 'Energy:'
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