def test_find_bases_with_1d_modulation(self):
qs = np.array([
[0, 0, .13],
])
ndim, bases = indexing.find_bases(qs, tolerance=.02)
self.assertEqual(ndim, 1)
npt.assert_array_equal(bases[0], qs[0])
def test_find_bases_with_1d_modulation(self):
qs = np.array([
[0, 0, .13],
])
ndim, bases = indexing.find_bases(qs, tolerance=.02)
self.assertEqual(ndim, 1)
npt.assert_array_equal(bases[0], qs[0])
def test_find_bases_with_4d_modulation(self):
qs = np.array([
[0, 0, .1],
[0, .1, 0],
[.1, 0, 0],
[.15, 0, 0],
])
ndim, bases = indexing.find_bases(qs, tolerance=.02)
self.assertEqual(ndim, 4)
npt.assert_array_equal(bases[0], qs[0])
npt.assert_array_equal(bases[1], qs[1])
npt.assert_array_equal(bases[2], qs[2])
def test_find_bases_with_4d_modulation(self):
qs = np.array([
[0, 0, .1],
[0, .1, 0],
[.1, 0, 0],
[.15, 0, 0],
])
ndim, bases = indexing.find_bases(qs, tolerance=.02)
self.assertEqual(ndim, 4)
npt.assert_array_equal(bases[0], qs[0])
npt.assert_array_equal(bases[1], qs[1])
npt.assert_array_equal(bases[2], qs[2])
def test_find_bases_with_2d_modulation_with_linear_combination(self):
qs = np.array([
[0, .1, .1],
[0, 0, .1],
[0, .1, 0],
[0, 0, .15],
[0, .1, .2],
])
ndim, bases = indexing.find_bases(qs, tolerance=.02)
self.assertEqual(ndim, 3)
npt.assert_array_equal(bases[0], np.array([0, 0, .1]))
npt.assert_array_equal(bases[1], np.array([0, .1, 0]))
npt.assert_array_equal(bases[2], np.array([0, 0, .15]))
def test_find_bases_with_2d_modulation_with_linear_combination(self):
qs = np.array([
[0, .1, .1],
[0, 0, .1],
[0, .1, 0],
[0, 0, .15],
[0, .1, .2],
])
ndim, bases = indexing.find_bases(qs, tolerance=.02)
self.assertEqual(ndim, 3)
npt.assert_array_equal(bases[0], np.array([0, 0, .1]))
npt.assert_array_equal(bases[1], np.array([0, .1, 0]))
npt.assert_array_equal(bases[2], np.array([0, 0, .15]))
def test_find_bases_with_non_orthogonal_cell(self):
cell = UnitCell(1, 1, 1, 90, 95, 103)
cart_cell = cell.getB()
qs = np.array([
[.5, 0, 0],
[0, .5, 0],
[0, 0, .5],
[0, 0, .25],
])
qs = np.dot(qs, cart_cell)
ndim, bases = indexing.find_bases(qs, 1e-5)
self.assertEqual(ndim, 3, "Number of dimensions must be 3")
expected_bases = np.array([[0., 0., 0.25], [0., .5, 0.],
[0.51521732, 0.11589868, 0.04490415]])
npt.assert_almost_equal(bases,
expected_bases,
err_msg="Basis vectors do not match")
def test_find_bases_with_non_orthogonal_cell(self):
cell = UnitCell(1, 1, 1, 90, 95, 103)
cart_cell = cell.getB()
qs = np.array([
[.5, 0, 0],
[0, .5, 0],
[0, 0, .5],
[0, 0, .25],
])
qs = np.dot(qs, cart_cell)
ndim, bases = indexing.find_bases(qs, 1e-5)
self.assertEqual(ndim, 3, "Number of dimensions must be 3")
expected_bases = np.array([
[0., 0., 0.25],
[0., .5, 0.],
[0.51521732, 0.11589868, 0.04490415]
])
npt.assert_almost_equal(bases, expected_bases, err_msg="Basis vectors do not match")
