program print_h0j use bitmasks implicit none BEGIN_DOC ! Print 1st line of H matrix END_DOC integer :: i,j,k integer(bit_kind) :: det2(N_int,2) double precision :: hij, E print *, '< 0 | H | j >' print *, '=============' print *, '' E = 0.d0 do k=1,N_det i = psi_bilinear_matrix_rows(k) j = psi_bilinear_matrix_columns(k) det2(:,1) = psi_det_alpha_unique(:,i) det2(:,2) = psi_det_beta_unique(:,j) call i_h_j(psi_det(1,1,1), det2(1,1), N_int,hij) print *, k, psi_bilinear_matrix_values(k,1), hij E += psi_bilinear_matrix_values(k,1)*hij end do E = E/psi_bilinear_matrix_values(1,1) print *, 'nuclear_repulsion = ', nuclear_repulsion print *, 'E = ', E + nuclear_repulsion end program