def test_lll_basis(self):
a = np.array([1., 0.1, 0.])
b = np.array([0., 2., 0.])
c = np.array([0., 0., 3.])
l1 = Lattice([a, b, c])
l2 = Lattice([a + b, b + c, c])
ccoords = np.array([[1, 1, 2], [2, 2, 1.5]])
l1_fcoords = l1.get_fractional_coords(ccoords)
l2_fcoords = l2.get_fractional_coords(ccoords)
self.assertArrayAlmostEqual(l1.matrix, l2.lll_matrix)
self.assertArrayAlmostEqual(np.dot(l2.lll_mapping, l2.matrix),
l1.matrix)
self.assertArrayAlmostEqual(np.dot(l2_fcoords, l2.matrix),
np.dot(l1_fcoords, l1.matrix))
lll_fcoords = l2.get_lll_frac_coords(l2_fcoords)
self.assertArrayAlmostEqual(lll_fcoords, l1_fcoords)
self.assertArrayAlmostEqual(l1.get_cartesian_coords(lll_fcoords),
np.dot(lll_fcoords, l2.lll_matrix))
self.assertArrayAlmostEqual(l2.get_frac_coords_from_lll(lll_fcoords),
l2_fcoords)
def test_lll_basis(self):
a = np.array([1., 0.1, 0.])
b = np.array([0., 2., 0.])
c = np.array([0., 0., 3.])
l1 = Lattice([a, b, c])
l2 = Lattice([a + b, b + c, c])
ccoords = np.array([[1, 1, 2], [2, 2, 1.5]])
l1_fcoords = l1.get_fractional_coords(ccoords)
l2_fcoords = l2.get_fractional_coords(ccoords)
self.assertArrayAlmostEqual(l1.matrix, l2.lll_matrix)
self.assertArrayAlmostEqual(np.dot(l2.lll_mapping, l2.matrix),
l1.matrix)
self.assertArrayAlmostEqual(np.dot(l2_fcoords, l2.matrix),
np.dot(l1_fcoords, l1.matrix))
lll_fcoords = l2.get_lll_frac_coords(l2_fcoords)
self.assertArrayAlmostEqual(lll_fcoords, l1_fcoords)
self.assertArrayAlmostEqual(l1.get_cartesian_coords(lll_fcoords),
np.dot(lll_fcoords, l2.lll_matrix))
self.assertArrayAlmostEqual(l2.get_frac_coords_from_lll(lll_fcoords),
l2_fcoords)
