def test_rotation(self):
Cs = [
np.array([
[165.7, 63.9, 63.9, 0, 0, 0],
[63.9, 165.7, 63.9, 0, 0, 0],
[63.9, 63.9, 165.7, 0, 0, 0],
[0, 0, 0, 79.6, 0, 0],
[0, 0, 0, 0, 79.6, 0],
[0, 0, 0, 0, 0, 79.6],
])
]
l = [np.array([1, 0, 0]), np.array([1, 1, 0])]
EM = [
{'E': np.array([130, 130, 130]),
'nu': np.array([0.28, 0.28, 0.28]),
'G': np.array([79.6, 79.6, 79.6])},
{'E': np.array([169, 169, 130]),
'nu': np.array([0.36, 0.28, 0.064]),
'G': np.array([79.6, 79.6, 50.9])}
]
for C in Cs:
for i, directions in enumerate(l):
directions = directions/np.linalg.norm(directions)
E, nu, Gm, B, K = elastic_moduli(C, l=directions)
nu_v = np.array([nu[1, 2], nu[2, 0], nu[0, 1]])
G = np.array([Gm[1, 2], Gm[2, 0], Gm[0, 1]])
self.assertArrayAlmostEqual(E, EM[i]['E'], tol=1e0)
self.assertArrayAlmostEqual(nu_v, EM[i]['nu'], tol=1e-2)
self.assertArrayAlmostEqual(G, EM[i]['G'], tol=1e-1)
def test_rotation(self):
Cs = [
np.array([
[165.7, 63.9, 63.9, 0, 0, 0],
[63.9, 165.7, 63.9, 0, 0, 0],
[63.9, 63.9, 165.7, 0, 0, 0],
[0, 0, 0, 79.6, 0, 0],
[0, 0, 0, 0, 79.6, 0],
[0, 0, 0, 0, 0, 79.6],
])
]
l = [np.array([1, 0, 0]), np.array([1, 1, 0])]
EM = [{
'E': np.array([130, 130, 130]),
'nu': np.array([0.28, 0.28, 0.28]),
'G': np.array([79.6, 79.6, 79.6])
}, {
'E': np.array([169, 169, 130]),
'nu': np.array([0.36, 0.28, 0.064]),
'G': np.array([79.6, 79.6, 50.9])
}]
for C in Cs:
for i, directions in enumerate(l):
directions = directions / np.linalg.norm(directions)
E, nu, Gm, B, K = elastic_moduli(C, l=directions)
nu_v = np.array([nu[1, 2], nu[2, 0], nu[0, 1]])
G = np.array([Gm[1, 2], Gm[2, 0], Gm[0, 1]])
self.assertArrayAlmostEqual(E, EM[i]['E'], tol=1e0)
self.assertArrayAlmostEqual(nu_v, EM[i]['nu'], tol=1e-2)
self.assertArrayAlmostEqual(G, EM[i]['G'], tol=1e-1)
def get_elastic_moduli(C, verbosity=0):
E, nu, G, B, K = el.elastic_moduli(C)
if verbosity > 1:
np.set_printoptions(precision=4)
print("Young\'s modulus E = \n {}".format(E / units.GPa))
print("Poisson\'s ratio \\nu = \n {}".format(nu))
print("Shear modulus G = \n {}".format(G / units.GPa))
print("Bulk modulus B = \n {}".format(B / units.GPa))
print("Bulk modulus tensor K = \n {}".format(K / units.GPa))
np.set_printoptions(precision=8)
return E / units.GPa, nu, G / units.GPa, B / units.GPa, K / units.GPa
relax_pos=True,
relax_cell=True,
tol=1.0e-4,
traj_file=None)
a0 = bulk_at.get_cell_lengths_and_angles()[0] * np.sqrt(2.0)
bulk_at = bulk("Si", "diamond", a0)
from matscipy import elasticity
from ase.optimize import BFGS
bulk_at.set_calculator(model.calculator)
opt = BFGS
b = elasticity.fit_elastic_constants(bulk_at,
symmetry='cubic',
optimizer=opt)
bulk_modulus = elasticity.elastic_moduli(b[0])[3]
try:
with open("../model-{}-test-phonon_diamond-properties.json".format(
model.name)) as f:
j = json.load(f)
f0 = j["phonon_diamond_frequencies"]
bf0 = j["phonon_diamond_band_frequencies"]
band_distances = j["phonon_diamond_band_distances"]
weights = j["phonon_diamond_weights"]
except:
phonon_properties = phonons(model,
bulk_at,
supercell=supercell,
dx=dx,