def test_eam(self, num_repetitions, dtype):
latvec = np.array([[0, 1, 1], [1, 0, 1], [1, 1, 0]],
dtype=dtype) * f32(4.05 / 2)
atoms = np.array([[0, 0, 0]], dtype=dtype)
atoms_repeated, latvec_repeated = lattice_repeater(
atoms, latvec, num_repetitions)
inv_latvec = np.array(onp.linalg.inv(onp.array(latvec_repeated)))
displacement, shift = space.periodic_general(latvec_repeated)
assert charge_fn(dtype(1.0)).dtype == dtype
assert embedding_fn(dtype(1.0)).dtype == dtype
assert pairwise_fn(dtype(1.0)).dtype == dtype
eam_energy = energy.eam(displacement, charge_fn, embedding_fn,
pairwise_fn)
self.assertAllClose(
eam_energy(np.dot(atoms_repeated, inv_latvec)) /
f32(num_repetitions**3), dtype(-3.363338), True)
def test_eam(self, num_repetitions, dtype):
latvec = np.array(
[[0, 1, 1], [1, 0, 1], [1, 1, 0]], dtype=dtype) * f32(4.05 / 2)
atoms = np.array([[0, 0, 0]], dtype=dtype)
atoms_repeated, latvec_repeated = lattice_repeater(
atoms, latvec, num_repetitions)
inv_latvec = np.array(onp.linalg.inv(onp.array(latvec_repeated)),
dtype=dtype)
displacement, _ = space.periodic_general(latvec_repeated)
charge_fn, embedding_fn, pairwise_fn, _ = make_eam_test_splines()
assert charge_fn(np.array(1.0, dtype)).dtype == dtype
assert embedding_fn(np.array(1.0, dtype)).dtype == dtype
assert pairwise_fn(np.array(1.0, dtype)).dtype == dtype
eam_energy = energy.eam(displacement, charge_fn, embedding_fn, pairwise_fn)
E = eam_energy(np.dot(atoms_repeated, inv_latvec)) / num_repetitions ** 3
if dtype is f64:
self.assertAllClose(E, dtype(-3.3633387837793505), atol=1e-8, rtol=1e-8)
else:
self.assertAllClose(E, dtype(-3.3633387837793505))
def test_eam(self, num_repetitions, dtype):
latvec = np.array([[0, 1, 1], [1, 0, 1], [1, 1, 0]],
dtype=dtype) * f32(4.05 / 2)
atoms = np.array([[0, 0, 0]], dtype=dtype)
atoms_repeated, latvec_repeated = lattice_repeater(
atoms, latvec, num_repetitions)
inv_latvec = np.array(onp.linalg.inv(onp.array(latvec_repeated)),
dtype=dtype)
displacement, _ = space.periodic_general(latvec_repeated)
charge_fn, embedding_fn, pairwise_fn = make_eam_test_splines()
assert charge_fn(np.array(1.0, dtype)).dtype == dtype
assert embedding_fn(np.array(1.0, dtype)).dtype == dtype
assert pairwise_fn(np.array(1.0, dtype)).dtype == dtype
eam_energy = energy.eam(displacement, charge_fn, embedding_fn,
pairwise_fn)
tol = 1e-5 if dtype == np.float32 else 1e-6
self.assertAllClose(
eam_energy(np.dot(atoms_repeated, inv_latvec)) /
np.array(num_repetitions**3, dtype), dtype(-3.363338), True, tol,
tol)