def test_get_exact_h_atom_density_wrong_shape(self):
grids = np.linspace(-10, 10, 1001)
dx = 0.02
with self.assertRaisesRegex(
ValueError,
'displacements is expected to have ndim=2, but got 1'):
np_utils._get_exact_h_atom_density(grids, dx)
def test_get_exact_h_atom_density(self):
grids = np.linspace(-10, 10, 1001)
dx = 0.02
displacements = np.array([
grids,
grids - 2,
])
density = np_utils._get_exact_h_atom_density(displacements, dx)
self.assertIsInstance(density, np.ndarray)
self.assertEqual(density.shape, (2, 1001))
np.testing.assert_allclose(np.sum(density, axis=1) * dx, [1, 1])
self.assertAlmostEqual(density[0][501], 0.40758, places=4)
self.assertAlmostEqual(density[1][601], 0.40758, places=4)