def test_bloch_call():
b = Bloch([2] * 3)
H = get_H()
# Manual
k_unfold = b.unfold_points([0] * 3)
m = b.unfold(np.stack([H.Hk(k, format='array') for k in k_unfold]),
k_unfold)
m1 = b.unfold([H.Hk(k, format='array') for k in k_unfold], k_unfold)
assert np.allclose(m, m1)
assert np.allclose(m, b(H.Hk, [0] * 3, format='array'))
def test_bloch_H_same(nx, ny, nz, dtype):
H = get_H()
b = Bloch([nx, ny, nz])
if dtype == np.complex64:
atol = 1e-6
else:
atol = 1e-8
HB = H.tile(nx, 0).tile(ny, 1).tile(nz, 2)
KX = [0, 0.1, 0.4358923]
KY = [0, 0.128359, -0.340925]
KZ = [0, 0.445]
for kx, ky, kz in product(KX, KY, KZ):
K = [kx, ky, kz]
k_unfold = b.unfold_points(K)
HK = [H.Hk(k, format='array', dtype=dtype) for k in k_unfold]
H_unfold = b.unfold(HK, k_unfold)
H_big = HB.Hk(K, format='array', dtype=dtype)
assert np.allclose(H_big, H_big.T.conj(), atol=atol)
assert np.allclose(H_unfold, H_unfold.T.conj(), atol=atol)
assert np.allclose(H_unfold, H_big, atol=atol)
def test_bloch_one_direction(nx, ny, nz):
H = get_H()
b = Bloch([nx, ny, nz])
HB = H.tile(nx, 0).tile(ny, 1).tile(nz, 2)
KX = [0, 0.1, 0.4358923]
KY = [0, 0.128359, -0.340925]
KZ = [0, 0.445]
for kx, ky, kz in product(KX, KY, KZ):
K = [kx, ky, kz]
k_unfold = b.unfold_points(K)
HK = [H.Hk(k, format='array') for k in k_unfold]
H_unfold = b.unfold(HK, k_unfold)
H_big = HB.Hk(K, format='array')
assert np.allclose(H_unfold, H_big)
def test_bloch_one_direction(nx, ny, nz, dtype):
H = get_H()
b = Bloch([nx, ny, nz])
if dtype == np.complex64:
atol = 1e-6
else:
atol = 1e-8
HB = H.tile(nx, 0).tile(ny, 1).tile(nz, 2)
KX = [0, 0.1, 0.4358923]
KY = [0, 0.128359, -0.340925]
KZ = [0, 0.445]
for kx, ky, kz in product(KX, KY, KZ):
K = [kx, ky, kz]
k_unfold = b.unfold_points(K)
HK = [H.Hk(k, format='array', dtype=dtype) for k in k_unfold]
H_unfold = b.unfold(np.stack(HK), k_unfold)
H_big = HB.Hk(K, format='array', dtype=dtype)
print(np.amax(np.absolute(H_unfold - H_big)))
assert np.allclose(H_unfold, H_big, atol=atol)