print_energy.irp.f

src/tools/print_energy.irp.f

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+program print_wf
+ implicit none
+ BEGIN_DOC
+ ! Prints the energy of the wave function stored in the |EZFIO| directory.
+ END_DOC
+
+ ! this has to be done in order to be sure that N_det, psi_det and
+ ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
+ read_wf = .True.
+ touch read_wf
+ call run
+end
+
+subroutine run
+ implicit none
+ integer :: i
+ double precision :: i_H_psi_array(N_states)
+ double precision :: E(N_states)
+ double precision :: norm(N_states)
+
+ E(:) = nuclear_repulsion
+ norm(:) = 0.d0
+ do i=1,N_det
+  call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
+               size(psi_coef,1), N_states, i_H_psi_array)
+  norm(:) += psi_coef(i,:)**2
+  E(:) += i_H_psi_array(:) * psi_coef(i,:)
+ enddo
+
+ print *, 'Energy:'
+ do i=1,N_states
+   print *, E(i)/norm(i)
+ enddo
+end