! --- program deb_Aos implicit none my_grid_becke = .True. PROVIDE tc_grid1_a tc_grid1_r my_n_pt_r_grid = tc_grid1_r my_n_pt_a_grid = tc_grid1_a touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid if(tc_integ_type .eq. "numeric") then my_extra_grid_becke = .True. PROVIDE tc_grid2_a tc_grid2_r my_n_pt_r_extra_grid = tc_grid2_r my_n_pt_a_extra_grid = tc_grid2_a touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid endif call print_aos() end ! --- subroutine print_aos() implicit none integer :: i, ipoint double precision :: r(3) double precision :: ao_val, ao_der(3), ao_lap PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array do ipoint = 1, n_points_final_grid r(:) = final_grid_points(:,ipoint) print*, r enddo do ipoint = 1, n_points_final_grid r(:) = final_grid_points(:,ipoint) do i = 1, ao_num ao_val = aos_in_r_array (i,ipoint) ao_der(:) = aos_grad_in_r_array(i,ipoint,:) ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint) write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap enddo enddo return end ! ---