bug: fixed #207, spin-box change-gauge requires repeat

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

Author: zerothi

sisl/physics/electron.py

@@ -1794,6 +1794,13 @@ def change_gauge(self, gauge):
         g = self.parent.geometry
         phase = dot(g.xyz[g.o2a(_a.arangei(g.no)), :], dot(k, g.rcell))
 
+        try:
+            if self.parent.spin.has_noncolinear:
+                # for NC/SOC we have a 2x2 spin-box per orbital
+                phase = np.repeat(phase, 2)
+        except:
+            pass
+
         if gauge == 'r':
             self.state *= np.exp(1j * phase).reshape(1, -1)
         elif gauge == 'R':

sisl/physics/tests/test_hamiltonian.py

@@ -979,6 +979,10 @@ def test_non_colinear1(self, setup):
         DOS = es.DOS(np.linspace(-1, 1, 100))
         assert np.allclose(PDOS.sum(1)[0, :], DOS)
 
+        # Ensure we can change gauge for NC stuff
+        es.change_gauge('R')
+        es.change_gauge('r')
+
     def test_non_colinear_non_orthogonal(self, setup):
         g = Geometry([[i, 0, 0] for i in range(10)], Atom(6, R=1.01), sc=SuperCell(100, nsc=[3, 3, 1]))
         H = Hamiltonian(g, dtype=np.float64, orthogonal=False, spin=Spin.NONCOLINEAR)
@@ -1081,6 +1085,10 @@ def test_so1(self, setup):
         DOS = es.DOS(np.linspace(-1, 1, 100))
         assert np.allclose(PDOS.sum(1)[0, :], DOS)
 
+        # Ensure we can change gauge for SO stuff
+        es.change_gauge('R')
+        es.change_gauge('r')
+
     def test_finalized(self, setup):
         assert not setup.H.finalized
         setup.H.H[0, 0] = 1.