diff --git a/src/becke_numerical_grid/example.irp.f b/src/becke_numerical_grid/example.irp.f index d91e1bc9..b9238fef 100644 --- a/src/becke_numerical_grid/example.irp.f +++ b/src/becke_numerical_grid/example.irp.f @@ -50,6 +50,7 @@ subroutine example_becke_numerical_grid print*,'The second example uses the grid points as a collection of spherical grids centered on each atom' print*,'This is mostly useful if one needs to split contributions between radial/angular/atomic of an integral' ! you browse the nuclei + integral_2 = 0.d0 do i = 1, nucl_num ! you browse the radial points attached to each nucleus do j = 1, n_points_radial_grid diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f index 9da8a099..f696b023 100644 --- a/src/becke_numerical_grid/grid_becke_vector.irp.f +++ b/src/becke_numerical_grid/grid_becke_vector.irp.f @@ -71,8 +71,8 @@ END_PROVIDER enddo enddo - FREE grid_points_per_atom - FREE final_weight_at_r +! FREE grid_points_per_atom +! FREE final_weight_at_r call wall_time(wall1) print *, ' wall time for final_grid_points,', wall1 - wall0