def test_kron(self):
with o3.torch_default_dtype(torch.float64):
m1 = torch.randn(4, 4)
m2 = torch.randn(3, 5)
m3 = torch.randn(6, 6)
x1 = o3.kron(m1, m2, m3)
x2 = o3.kron(m1, o3.kron(m2, m3))
assert torch.allclose(x1, x2)
def representation(alpha, beta, gamma, parity=None):
def re(r):
if callable(r):
if has_parity:
return r(alpha, beta, gamma, parity)
return r(alpha, beta, gamma)
return rep(r, alpha, beta, gamma, parity)
m = o3.kron(*(re(kw_Rs[i]) for i in f0))
return Q @ m @ Q.T
def to_irrep_transformation(self):
dim = self.tensor.dim()
change = o3.kron(*[o3.xyz_to_irreducible_basis()] * dim)
Rs = [(1, 1)] # vectors
old_indices = self.formula.split("=")[0]
Rs_out, Q = rs.reduce_tensor(self.formula,
**{i: Rs
for i in old_indices})
return Rs_out, torch.einsum('ab,bc->ac', Q,
change.reshape(3**dim, 3**dim))
def representation(alpha, beta, gamma):
m = o3.kron(*(rep(kw_Rs[i], alpha, beta, gamma) for i in f0))
return Q @ m @ Q.T