Fix orbital values when an orbital is completely outside of the unit …

…cell (#836)

* Fix orbital values

* removed np.maximum calls, no sense for such small arrays

Signed-off-by: Nick Papior <nickpapior@gmail.com>

---------

Signed-off-by: Nick Papior <nickpapior@gmail.com>
Co-authored-by: Nick Papior <nickpapior@gmail.com>

src/sisl/_core/geometry.py

@@ -3749,12 +3749,13 @@ def sphere_grid_index(grid, center, R):
 
  corners_i = grid.index(corners)
 
- cmin = np.maximum(corners_i.min(axis=0), 0)
- cmax = np.maximum(corners_i.max(axis=0) + 1, 0)
+ cmin = corners_i.min(axis=0)
+ cmax = corners_i.max(axis=0) + 1
 
- rx = slice(cmin[0], min(cmax[0], grid.shape[0]))
- ry = slice(cmin[1], min(cmax[1], grid.shape[1]))
- rz = slice(cmin[2], min(cmax[2], grid.shape[2]))
+ sh = grid.shape
+ rx = slice(min(max(cmin[0], 0), sh[0]), min(max(cmax[0], 0), sh[0]))
+ ry = slice(min(max(cmin[1], 0), sh[1]), min(max(cmax[1], 0), sh[1]))
+ rz = slice(min(max(cmin[2], 0), sh[2]), min(max(cmax[2], 0), sh[2]))
 
  indices = np.mgrid[rx, ry, rz].reshape(3, -1).T