def test_get_lll_reduced_lattice(self):
lattice = Lattice([1.0, 1, 1, -1.0, 0, 2, 3.0, 5, 6])
reduced_latt = lattice.get_lll_reduced_lattice()
expected_ans = Lattice(
np.array([0.0, 1.0, 0.0, 1.0, 0.0, 1.0, -2.0, 0.0, 1.0]).reshape((3, 3))
)
self.assertAlmostEqual(
np.linalg.det(np.linalg.solve(expected_ans.matrix, reduced_latt.matrix)), 1
)
self.assertArrayAlmostEqual(sorted(reduced_latt.abc), sorted(expected_ans.abc))
self.assertAlmostEqual(reduced_latt.volume, lattice.volume)
latt = [
7.164750,
2.481942,
0.000000,
-4.298850,
2.481942,
0.000000,
0.000000,
0.000000,
14.253000,
]
expected_ans = Lattice(
np.array(
[
-4.298850,
2.481942,
0.000000,
2.865900,
4.963884,
0.000000,
0.000000,
0.000000,
14.253000,
]
)
)
reduced_latt = Lattice(latt).get_lll_reduced_lattice()
self.assertAlmostEqual(
np.linalg.det(np.linalg.solve(expected_ans.matrix, reduced_latt.matrix)), 1
)
self.assertArrayAlmostEqual(sorted(reduced_latt.abc), sorted(expected_ans.abc))
expected_ans = Lattice([0.0, 10.0, 10.0, 10.0, 10.0, 0.0, 30.0, -30.0, 40.0])
lattice = np.array([100.0, 0.0, 10.0, 10.0, 10.0, 20.0, 10.0, 10.0, 10.0])
lattice = lattice.reshape(3, 3)
lattice = Lattice(lattice.T)
reduced_latt = lattice.get_lll_reduced_lattice()
self.assertAlmostEqual(
np.linalg.det(np.linalg.solve(expected_ans.matrix, reduced_latt.matrix)), 1
)
self.assertArrayAlmostEqual(sorted(reduced_latt.abc), sorted(expected_ans.abc))
random_latt = Lattice(np.random.random((3, 3)))
if np.linalg.det(random_latt.matrix) > 1e-8:
reduced_random_latt = random_latt.get_lll_reduced_lattice()
self.assertAlmostEqual(reduced_random_latt.volume, random_latt.volume)
def test_get_lll_reduced_lattice(self):
lattice = Lattice([1.0, 1, 1, -1.0, 0, 2, 3.0, 5, 6])
reduced_latt = lattice.get_lll_reduced_lattice()
expected_ans = Lattice(np.array(
[0.0, 1.0, 0.0, 1.0, 0.0, 1.0, -2.0, 0.0, 1.0]).reshape((3, 3)))
self.assertAlmostEqual(
np.linalg.det(np.linalg.solve(expected_ans.matrix,
reduced_latt.matrix)),
1)
self.assertArrayAlmostEqual(
sorted(reduced_latt.abc), sorted(expected_ans.abc))
self.assertAlmostEqual(reduced_latt.volume, lattice.volume)
latt = [7.164750, 2.481942, 0.000000,
- 4.298850, 2.481942, 0.000000,
0.000000, 0.000000, 14.253000]
expected_ans = Lattice(np.array(
[-4.298850, 2.481942, 0.000000, 2.865900, 4.963884, 0.000000,
0.000000, 0.000000, 14.253000]))
reduced_latt = Lattice(latt).get_lll_reduced_lattice()
self.assertAlmostEqual(
np.linalg.det(np.linalg.solve(expected_ans.matrix,
reduced_latt.matrix)),
1)
self.assertArrayAlmostEqual(
sorted(reduced_latt.abc), sorted(expected_ans.abc))
expected_ans = Lattice([0.0, 10.0, 10.0,
10.0, 10.0, 0.0,
30.0, -30.0, 40.0])
lattice = np.array([100., 0., 10., 10., 10., 20., 10., 10., 10.])
lattice = lattice.reshape(3, 3)
lattice = Lattice(lattice.T)
reduced_latt = lattice.get_lll_reduced_lattice()
self.assertAlmostEqual(
np.linalg.det(np.linalg.solve(expected_ans.matrix,
reduced_latt.matrix)),
1)
self.assertArrayAlmostEqual(
sorted(reduced_latt.abc), sorted(expected_ans.abc))
random_latt = Lattice(np.random.random((3, 3)))
if np.linalg.det(random_latt.matrix) > 1e-8:
reduced_random_latt = random_latt.get_lll_reduced_lattice()
self.assertAlmostEqual(reduced_random_latt.volume,
random_latt.volume)
