qrotor 4.0.0a1__py3-none-any.whl

tests/test_qrotor.py

@@ -0,0 +1,101 @@
+import aton.qrotor as qr
+import aton.api as api
+import aton.txt.extract as extract
+import aton.file as file
+import numpy as np
+
+
+folder = 'tests/samples/'
+structure = folder + 'CH3NH3.in'
+structure_120 = folder + 'CH3NH3_120.in'
+structure_60 = folder + 'CH3NH3_60.in'
+
+
+def test_rotate():
+    CH3 = [
+        '0.100   0.183   0.316',
+        '0.151   0.532   0.842',
+        '0.118   0.816   0.277',
+    ]
+    # 120 degrees (it should remain the same)
+    qr.rotate.structure_qe(filepath=structure, positions=CH3, angle=120, precision=2)
+    for coord in CH3:
+        rotated_coord = api.qe.get_atom(filepath=structure_120, position=coord, precision=2)
+        rotated_coord = extract.coords(rotated_coord)
+        coord = extract.coords(coord)
+        rotated_coord_rounded = []
+        coord_rounded = []
+        for i in rotated_coord:
+            rotated_coord_rounded.append(round(i, 2))
+        for i in coord:
+            coord_rounded.append(round(i, 2))
+        assert coord_rounded == rotated_coord_rounded
+    file.remove(structure_120)
+
+    # 60 degrees (it should change quite a lot)
+    ideal = [
+        '0.146468644022416   0.837865866372631   0.641449758215011',
+        '0.095062781582172   0.488975944606740   0.115053787468686',
+        '0.128156574395412   0.205890189020629   0.680672454316303',
+    ]
+    qr.rotate.structure_qe(filepath=structure, positions=CH3, angle=60, precision=2)
+    for coord in ideal:
+        rotated_coord = api.qe.get_atom(filepath=structure_60, position=coord, precision=3)
+        rotated_coord = extract.coords(rotated_coord)
+        coord = extract.coords(coord)
+        rotated_coord_rounded = []
+        coord_rounded = []
+        for i in rotated_coord:
+            rotated_coord_rounded.append(round(i, 2))
+        for i in coord:
+            coord_rounded.append(round(i, 2))
+        assert coord_rounded == rotated_coord_rounded
+    file.remove(structure_60)
+
+
+def test_solve_zero():
+    system = qr.System()
+    system.gridsize = 50000
+    system.potential_name = 'zero'
+    system.B = 1
+    system.solve()
+    assert round(system.eigenvalues[0], 2) == 0.0
+    assert round(system.eigenvalues[1], 2) == 1.0
+    assert round(system.eigenvalues[2], 2) == 1.0
+    assert round(system.eigenvalues[3], 2) == 4.0
+    assert round(system.eigenvalues[4], 2) == 4.0
+    assert round(system.eigenvalues[5], 2) == 9.0
+    assert round(system.eigenvalues[6], 2) == 9.0
+    assert round(system.eigenvalues[7], 2) == 16.0
+    assert round(system.eigenvalues[8], 2) == 16.0
+
+
+def test_solve_potential():
+    system = qr.System()
+    system.gridsize = 500
+    system.potential_name = 'sin'
+    system.potential_constants = [0, 1, 3, 0]
+    system.solve_potential()
+    assert round(system.potential_max, 2) == 1.0
+
+
+def test_phase():
+    sys = qr.System()
+    sys.B = 1.0
+    sys.potential_name = 'cos'
+    sys.gridsize = 10000
+    sys.solve()
+    # plus pi/2, which will be -3pi/2
+    sys.change_phase(0.5)
+    assert round(sys.grid[0], 2) == round(-np.pi * 3/2, 2)
+    # The first potential value should be 0,
+    # but remember that the potential offset is corrected
+    # so it should be half potential_max, so 1.0/2
+    assert round(sys.potential_values[0], 2) == 0.5
+    # minus pi, which will become -pi/2
+    sys.change_phase(-1)
+    assert round(sys.grid[0], 2) == round(-np.pi/2, 2)
+    assert round(sys.potential_values[0], 2) == 0.5
+    # Were eigenvalues calculated?
+    assert len(sys.eigenvalues) > 0
+