mnt: added several new tests

zerothi · Sep 22, 2022 · b67ef2f · b67ef2f
1 parent fb96314
commit b67ef2f
Show file tree

Hide file tree

Showing 2 changed files with 71 additions and 0 deletions.
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -15,6 +15,7 @@ we hit release version 1.0.0.
 
 ### Fixed
 - orbital quantum numbers from HSX file was wrong in v1 #462
+- corrected sign for spin-Y direction, PDOS, spin_moment, #486
 
 
 ## [0.12.2] - 2022-5-2

diff --git a/sisl/physics/tests/test_hamiltonian.py b/sisl/physics/tests/test_hamiltonian.py
@@ -1116,6 +1116,76 @@ def test_pdos4(self, setup):
         assert PDOS.dtype.kind == 'f'
         assert np.allclose(PDOS.sum(0), DOS)
 
+    def test_pdos_nc(self):
+        geom = Geometry([0] * 3)
+        H = Hamiltonian(geom, spin="nc")
+        spin = H.spin
+        # this should be Hermitian
+        H[0, 0] = np.array([1, 2, 3, 4])
+        E = [0]
+        def dist(E, *args):
+            return np.ones(len(E))
+
+        # just get a fictional PDOS
+        es = H.eigenstate()
+        PDOS = es.PDOS(E, dist)[..., 0]
+        SM = es.spin_moment()
+        SMp = es.spin_moment(project=True)
+
+        # now check with spin stuff
+        pdos = es.inner().real
+        assert np.allclose(PDOS[0, 0], pdos.sum())
+
+        pdos = es.inner(matrix=spin.X).real
+        assert np.allclose(PDOS[1, 0], pdos.sum())
+        assert np.allclose(SM[:, 0], pdos)
+        assert np.allclose(SMp[:, :, 0].sum(-1), pdos)
+
+        pdos = es.inner(matrix=spin.Y).real
+        assert np.allclose(PDOS[2, 0], pdos.sum())
+        assert np.allclose(SM[:, 1], pdos)
+        assert np.allclose(SMp[:, :, 1].sum(-1), pdos)
+
+        pdos = es.inner(matrix=spin.Z).real
+        assert np.allclose(PDOS[3, 0], pdos.sum())
+        assert np.allclose(SM[:, 2], pdos)
+        assert np.allclose(SMp[:, :, 2].sum(-1), pdos)
+
+    def test_pdos_so(self):
+        geom = Geometry([0] * 3)
+        H = Hamiltonian(geom, spin="soc")
+        spin = H.spin
+        # this should be Hermitian
+        H[0, 0] = np.array([1, 2, 3, 4, 0, 0, 3, -4])
+        E = [0]
+        def dist(E, *args):
+            return np.ones(len(E))
+
+        # just get a fictional PDOS
+        es = H.eigenstate()
+        PDOS = es.PDOS(E, dist)[..., 0]
+        SM = es.spin_moment()
+        SMp = es.spin_moment(project=True)
+
+        # now check with spin stuff
+        pdos = es.inner().real
+        assert np.allclose(PDOS[0, 0], pdos.sum())
+
+        pdos = es.inner(matrix=spin.X).real
+        assert np.allclose(PDOS[1, 0], pdos.sum())
+        assert np.allclose(SM[:, 0], pdos)
+        assert np.allclose(SMp[:, :, 0].sum(-1), pdos)
+
+        pdos = es.inner(matrix=spin.Y).real
+        assert np.allclose(PDOS[2, 0], pdos.sum())
+        assert np.allclose(SM[:, 1], pdos)
+        assert np.allclose(SMp[:, :, 1].sum(-1), pdos)
+
+        pdos = es.inner(matrix=spin.Z).real
+        assert np.allclose(PDOS[3, 0], pdos.sum())
+        assert np.allclose(SM[:, 2], pdos)
+        assert np.allclose(SMp[:, :, 2].sum(-1), pdos)
+
     def test_coop_against_pdos_nonortho(self, setup):
         HS = setup.HS.copy()
         HS.construct([(0.1, 1.5), ((0., 1.), (1., 0.1))])