program print_energy 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 PROVIDE N_states call run end subroutine run implicit none integer :: i,j double precision :: i_H_psi_array(N_states) double precision :: E(N_states) double precision :: norm(N_states) E(1:N_states) = nuclear_repulsion norm(1:N_states) = 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) do j=1,N_states norm(j) += psi_coef(i,j)*psi_coef(i,j) E(j) += i_H_psi_array(j) * psi_coef(i,j) enddo enddo print *, 'Energy:' do i=1,N_states print *, E(i)/norm(i) enddo end