def test_param_circle(self, n):
bz = BrillouinZone.param_circle(1, 10, 0.1, n, [1 / 2] * 3)
assert len(bz) == 10
sc = SuperCell(1)
bz_loop = BrillouinZone.param_circle(sc, 10, 0.1, n, [1 / 2] * 3, True)
assert len(bz_loop) == 10
assert not np.allclose(bz.k, bz_loop.k)
assert np.allclose(bz_loop.k[0, :], bz_loop.k[-1, :])
def test_class1(self, setup):
class Test(SuperCellChild):
def __init__(self, sc):
self.set_supercell(sc)
def eigh(self, k, *args, **kwargs):
return np.arange(3)
def eig(self, k, *args, **kwargs):
return np.arange(3) - 1
bz = BrillouinZone(Test(setup.s1))
str(bz)
assert np.allclose(bz.eigh(), np.arange(3))
assert np.allclose(bz.eig(), np.arange(3)-1)
def test_bz1(self):
bz = BrillouinZone(1.)
bz.weight
bz = BrillouinZone(self.s1)
assert_equal(len(bz), 1)
assert_true(np.allclose(bz.k([0, 0, 0]), [0] * 3))
assert_true(np.allclose(bz.k([0.5, 0, 0]), [m.pi, 0, 0]))
assert_true(np.allclose(bz.kb([0, 0, 0]), [0] * 3))
assert_true(np.allclose([0.5, 0, 0], bz.k(bz.kb([0.5, 0, 0]))))
for k in bz:
assert_true(np.allclose(k, np.zeros(3)))
def test_bz1(self, setup):
bz = BrillouinZone(1.)
repr(bz)
bz.weight
bz = BrillouinZone(setup.s1)
assert len(bz) == 1
assert np.allclose(bz.tocartesian([0, 0, 0]), [0] * 3)
assert np.allclose(bz.tocartesian([0.5, 0, 0]), [m.pi, 0, 0])
assert np.allclose(bz.toreduced([0, 0, 0]), [0] * 3)
assert np.allclose([0.5, 0, 0], bz.tocartesian(bz.toreduced([0.5, 0, 0])))
for k in bz:
assert np.allclose(k, np.zeros(3))
def test_class2(self, setup):
class Test(SuperCellChild):
def __init__(self, sc):
self.set_supercell(sc)
def eigh(self, k, *args, **kwargs):
return np.arange(3)
def eig(self, k, *args, **kwargs):
return np.arange(3) - 1
bz = BrillouinZone(Test(setup.s1))
# Try the list/yield method
for val in bz.apply.list.eigh():
assert np.allclose(val, np.arange(3))
for val in bz.apply.iter.eigh():
assert np.allclose(val, np.arange(3))
for val in bz.apply.iter.eig():
assert np.allclose(val, np.arange(3) - 1)
for val in bz.apply.oplist.eigh():
assert np.allclose(val, np.arange(3))
# Average
bz_average = bz.apply.average
assert np.allclose(bz_average.eigh(), np.arange(3))
assert np.allclose(bz_average.eigh(eta=True), np.arange(3))
assert np.allclose(bz.apply.eigh.average(eta=True), np.arange(3))
def test_bz_parametrize_integer(self, setup):
# parametrize for single integers
def func(parent, N, i):
return [i / N, 0, 0]
bz = BrillouinZone.parametrize(setup.s1, func, 10)
assert len(bz) == 10
assert np.allclose(bz.k[-1], [9 / 10, 0, 0])
def test_brillouinzone_pickle(self, setup):
import pickle as p
bz1 = BrillouinZone(geom.graphene(), [[0] * 3, [0.25] * 3], [1/2] * 2)
n = p.dumps(bz1)
bz2 = p.loads(n)
assert np.allclose(bz1.k, bz2.k)
assert np.allclose(bz1.weight, bz2.weight)
assert bz1.parent == bz2.parent
def test_bz_volume_direct(self):
bz = BrillouinZone(1.)
assert bz.volume(True, [0, 1])[1] == 2
assert bz.volume(True, [1])[1] == 1
assert bz.volume(True, [2, 1])[1] == 2
assert bz.volume(True, [2, 1, 0])[1] == 3
assert bz.volume(True, [])[1] == 0
def test_bz_parametrize_list(self, setup):
# parametrize for single integers
def func(parent, N, i):
return [i[0] / N[0], i[1] / N[1], 0]
bz = BrillouinZone.parametrize(setup.s1, func, [10, 2])
assert len(bz) == 20
assert np.allclose(bz.k[-1], [9 / 10, 1 / 2, 0])
assert np.allclose(bz.k[-2], [9 / 10, 0 / 2, 0])
def test_berry_phase_method_fail(self):
g = Geometry([[-.6, 0, 0], [0.6, 0, 0]], Atom(1, 1.001), sc=[2, 10, 10])
g.set_nsc([3, 1, 1])
H = Hamiltonian(g)
H.construct([(0.1, 1.0, 1.5), (0, 1., 0.5)])
# Contour
k = np.linspace(0.0, 1.0, 101)
K = np.zeros([k.size, 3])
K[:, 0] = k
bz = BrillouinZone(H, K)
berry_phase(bz, method='unknown')
def test_berry_phase_zak(self):
# SSH model, topological cell
g = Geometry([[-.6, 0, 0], [0.6, 0, 0]], Atom(1, 1.001), sc=[2, 10, 10])
g.set_nsc([3, 1, 1])
H = Hamiltonian(g)
H.construct([(0.1, 1.0, 1.5), (0, 1., 0.5)])
# Contour
k = np.linspace(0.0, 1.0, 101)
K = np.zeros([k.size, 3])
K[:, 0] = k
bz = BrillouinZone(H, K)
assert np.allclose(np.abs(berry_phase(bz, sub=0, method='zak')), np.pi)
# Just to do the other branch
berry_phase(bz, method='zak')
def test_real_space_H_3d():
sc = SuperCell(1., nsc=[3] * 3)
H = Atom(Z=1, R=[1.001])
geom = Geometry([0] * 3, atoms=H, sc=sc)
H = Hamiltonian(geom)
H.construct(([0.001, 1.01], (0, -1)))
RSE = RealSpaceSE(H, 0, [1, 2], (3, 4, 2))
RSE.set_options(dk=100, trs=True)
RSE.initialize()
nk = np.ones(3, np.int32)
nk[[1, 2]] = 23
bz = BrillouinZone(H, nk)
RSE.set_options(bz=bz)
RSE.green(0.1)
# Since there is only 2 repetitions along one direction we will have the full matrix
# coupled!
assert np.allclose(RSE.self_energy(0.1), RSE.self_energy(0.1, coupling=True))
assert np.allclose(RSE.self_energy(0.1, bulk=True), RSE.self_energy(0.1, bulk=True, coupling=True))
def test_class2(self):
class Test(SuperCellChild):
def __init__(self, sc):
self.set_supercell(sc)
def eigh(self, k, *args, **kwargs):
return np.arange(3)
def eig(self, k, *args, **kwargs):
return np.arange(3) - 1
bz = BrillouinZone(Test(self.s1))
# Yields
bz.yields()
for val in bz.eigh():
assert_true(np.allclose(val, np.arange(3)))
for val in bz.eig():
assert_true(np.allclose(val, np.arange(3) - 1))
# Average
assert_true(np.allclose(bz.average().eigh(), np.arange(3)))
def test_to_reduced(self, setup):
bz = BrillouinZone(setup.s2)
for k in [[0.1] * 3, [0.2] * 3]:
cart = bz.tocartesian(k)
rec = bz.toreduced(cart)
assert np.allclose(rec, k)
def test_default_weight(self):
bz1 = BrillouinZone(geom.graphene(), [[0] * 3, [0.25] * 3],
[1 / 2] * 2)
bz2 = BrillouinZone(geom.graphene(), [[0] * 3, [0.25] * 3])
assert np.allclose(bz1.k, bz2.k)
assert np.allclose(bz1.weight, bz2.weight)
def test_bz_fail(self, setup):
with pytest.raises(ValueError):
BrillouinZone(setup.s1, [0] * 3, [.5] * 2)
def test_bz1(self, setup):
bz = BrillouinZone(1.)
str(bz)
bz.weight
bz = BrillouinZone(setup.s1)
assert len(bz) == 1
assert np.allclose(bz.tocartesian([0, 0, 0]), [0] * 3)
assert np.allclose(bz.tocartesian([0.5, 0, 0]), [m.pi, 0, 0])
assert np.allclose(bz.toreduced([0, 0, 0]), [0] * 3)
assert np.allclose([0.5, 0, 0],
bz.tocartesian(bz.toreduced([0.5, 0, 0])))
for k in bz:
assert np.allclose(k, np.zeros(3))
w = 0.
for k, wk in bz.iter(True):
assert np.allclose(k, np.zeros(3))
w += wk
assert w == pytest.approx(1.)
bz = BrillouinZone(setup.s1, [[0] * 3, [0.5] * 3], [.5] * 2)
assert len(bz) == 2
assert len(bz.copy()) == 2
def test_bz_fail(self, setup):
BrillouinZone(setup.s1, [0] * 3, [.5] * 2)
k = [0, 0.13, 0]
# Check that left/right are different
L_SE = SL.self_energy(E, k, bulk=True)
R_SE = SR.self_energy(E, k)
g = np.linalg.inv(L_SE - R_SE)
G = SL.green(E, k)
assert np.allclose(g, G)
assert np.allclose(SL.green(E, k), SR.green(E, k))
@pytest.mark.parametrize("k_axes", [0, 1])
@pytest.mark.parametrize("semi_axis", [0, 1])
@pytest.mark.parametrize("trs", [True, False])
@pytest.mark.parametrize("bz", [None, BrillouinZone([1])])
@pytest.mark.parametrize("unfold", [1, 2])
def test_real_space_HS(setup, k_axes, semi_axis, trs, bz, unfold):
if k_axes == semi_axis:
return
RSE = RealSpaceSE(setup.HS, semi_axis, k_axes, (unfold, unfold, unfold))
RSE.set_options(dk=100, trs=trs, bz=bz)
RSE.initialize()
RSE.green(0.1)
@pytest.mark.parametrize("k_axes", [0, 1])
@pytest.mark.parametrize("semi_axis", [0, 1])
@pytest.mark.parametrize("trs", [True, False])
@pytest.mark.parametrize("bz", [None, BrillouinZone([1])])
@pytest.mark.parametrize("unfold", [1, 2])
def test_bz_volume_self(self):
bz = BrillouinZone(1.)
assert bz.volume(True)[1] == 0
bz = BrillouinZone(SuperCell(1, nsc=[3, 1, 1]))
assert bz.volume(True)[1] == 1
bz = BrillouinZone(SuperCell(1, nsc=[3, 3, 1]))
assert bz.volume(True)[1] == 2
bz = BrillouinZone(SuperCell(1, nsc=[3, 3, 3]))
assert bz.volume(True)[1] == 3
