def add_strain(chgl):
global khac1, khac2, khac3
C_al = np.array([[0.62639459, 0.41086487, 0.41086487, 0, 0, 0],
[0.41086487, 0.62639459, 0.41086487, 0, 0, 0],
[0.41086487, 0.41086487, 0.62639459, 0, 0, 0],
[0, 0, 0, 0.42750351, 0, 0], [0, 0, 0, 0, 0.42750351, 0],
[0, 0, 0, 0, 0, 0.42750351]])
C_al *= 1000.0 # Convert to MeV!
C_al = to_full_rank4(C_al)
# Misfit strain in 3D
misfit = np.array([[0.0440222, 0.00029263, 0.0008603],
[0.00029263, -0.0281846, 0.00029263],
[0.0008603, 0.00029263, 0.0440222]])
misfit1 = misfit = np.array([[0.0440222, 0.00029263, 0.0],
[0.00029263, -0.0281846, 0.0],
[0.0, 0.0, 0.0440222]])
misfit2 = np.array([[-0.0281846, 0.00029263, 0.0],
[0.00029263, 0.0440222, 0.0], [0.0, 0.0, 0.0440222]])
misfit3 = np.array([[0.0440222, 0.00029263, 0.0],
[0.00029263, 0.0440222, 0.0], [0.0, 0.0, -0.0281846]])
khac1 = PyKhachaturyan(3, C_al, misfit1)
khac2 = PyKhachaturyan(3, C_al, misfit2)
khac3 = PyKhachaturyan(3, C_al, misfit3)
chgl.add_strain_model(khac1, 1)
chgl.add_strain_model(khac2, 2)
chgl.add_strain_model(khac3, 3)
def test_mandel_transformation(self):
if not available:
self.skipTest(reason)
mandel_vec = np.linspace(1.0, 6.0, 6)
mandel_full = to_full_tensor(mandel_vec)
self.assertTrue(np.allclose(to_mandel(mandel_full), mandel_vec))
# Try rank for tensors
mandel_tensor = np.random.rand(6, 6)
mandel_full = to_full_rank4(mandel_tensor)
self.assertTrue(
np.allclose(to_mandel_rank4(mandel_full), mandel_tensor))
def __init__(self,
elastic_tensor=None,
uniform_strain=None,
misfit_strain=None):
self.C = to_full_rank4(elastic_tensor)
self.uniform_strain = uniform_strain
if self.uniform_strain is None:
self.uniform_strain = np.zeros((3, 3))
if misfit_strain is None:
raise ValueError("Misfit strain has to be a 3x3 numpy array!")
self.misfit_strain = misfit_strain