bug: fixed radial function when it is not set

Signed-off-by: Nick Papior <[email protected]>

Author: zerothi

sisl/orbital.py

@@ -446,7 +446,9 @@ def set_radial(self, *args, **kwargs):
         """
         if len(args) == 0:
             # Return immediately
-            return
+            def f0(R):
+                return R * 0.
+            self.set_radial(f0)
         elif len(args) == 1 and callable(args[0]):
             self.f = args[0]
             # Determine the maximum R

sisl/tests/test_orbital.py

@@ -106,6 +106,14 @@ def test_set_radial1(self):
         o = SphericalOrbital(1, rf)
         o.set_radial(1.)
 
+    def test_set_radial_none(self):
+        rf = r_f(6)
+        o = SphericalOrbital(1, rf)
+        o.set_radial()
+        r = np.linspace(0, 6, 400)
+        r0 = o.radial(r)
+        assert np.allclose(r0, 0)
+
     def test_radial1(self):
         rf = r_f(6)
         orb0 = SphericalOrbital(0, rf)