Add test for orbital moments

materialsproject · Nov 9, 2023 · b8a3f66 · b8a3f66
1 parent 6a5dac2
commit b8a3f66
Showing 1 changed file with 23 additions and 0 deletions.
diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py
@@ -837,9 +837,32 @@ def test_soc(self):
                 "tot": Magmom([0.0, 0.0, 0.0]),
             },
         )
+        expected_orbmom = (
+            {
+                "p": Magmom([0.0, 0.0, 0.0]),
+                "d": Magmom([0.109, 0.109, 0.109]),
+                "tot": Magmom([0.108, 0.108, 0.108]),
+            },
+            {
+                "p": Magmom([0.0, 0.0, 0.0]),
+                "d": Magmom([-0.109, -0.109, -0.109]),
+                "tot": Magmom([-0.108, -0.108, -0.108]),
+            },
+            {
+                "p": Magmom([0.0, 0.0, 0.0]),
+                "d": Magmom([0.0, 0.0, 0.0]),
+                "tot": Magmom([0.0, 0.0, 0.0]),
+            },
+            {
+                "p": Magmom([0.0, 0.0, 0.0]),
+                "d": Magmom([0.0, 0.0, 0.0]),
+                "tot": Magmom([0.0, 0.0, 0.0]),
+            },
+        )
         # test note: Magmom class uses np.allclose() when testing for equality
         # so fine to use == operator here
         assert outcar.magnetization == expected_mag, "Wrong vector magnetization read from Outcar for SOC calculation"
+        assert outcar.orbital_moment == expected_orbmom, "Wrong orbital moments read from Outcar for SOC calculation"
 
     def test_polarization(self):
         filepath = f"{TEST_FILES_DIR}/OUTCAR.BaTiO3.polar"