def test_real_space_SE_fail_k_trs():
sq = Geometry([0] * 3, Atom(1, 1.01), [1])
sq.set_nsc([3] * 3)
H = Hamiltonian(sq)
H.construct([(0.1, 1.1), (4, -1)])
RSE = RealSpaceSE(H, 0, 1, (3, 4, 1))
RSE.green(0.1, [0, 0, 0.2])
def test_real_space_H(setup, k_axis, semi_axis, trs, bz, unfold):
if k_axis == semi_axis:
return
RSE = RealSpaceSE(setup.H, (unfold, unfold, 1))
RSE.update_option(semi_axis=semi_axis, k_axis=k_axis, dk=100, trs=trs, bz=bz)
# Initialize and print
with warnings.catch_warnings():
warnings.simplefilter('ignore')
RSE.initialize()
RSE.green(0.1)
RSE.self_energy(0.1)
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)
def test_real_space_H_dtype(setup):
RSE = RealSpaceSE(setup.H, 0, 1, (2, 2, 1), dk=100)
g64 = RSE.green(0.1, dtype=np.complex64)
g128 = RSE.green(0.1, dtype=np.complex128)
assert g64.dtype == np.complex64
assert g128.dtype == np.complex128
assert np.allclose(g64, g128, atol=1.e-4)
s64 = RSE.self_energy(0.1, dtype=np.complex64)
s128 = RSE.self_energy(0.1, dtype=np.complex128)
assert s64.dtype == np.complex64
assert s128.dtype == np.complex128
assert np.allclose(s64, s128, atol=1e-2)
RSE.real_space_coupling()
RSE.clear()
def test_real_space_SE_fail_nsc_semi():
sq = Geometry([0] * 3, Atom(1, 1.01), [1])
sq.set_nsc([3, 5, 3])
H = Hamiltonian(sq)
H.construct([(0.1, 1.1), (4, -1)])
RSE = RealSpaceSE(H, 1, 0, (3, 4, 1), dk=100)
def test_real_space_SE_fail_nsc_semi_fully_periodic():
sq = Geometry([0] * 3, Atom(1, 1.01), [1])
sq.set_nsc([3, 5, 3])
H = Hamiltonian(sq)
H.construct([(0.1, 1.1), (4, -1)])
with pytest.raises(ValueError):
RSE = RealSpaceSE(H, 1, 0, (3, 4, 1), dk=100)
def test_real_space_SE_fail_k_semi_same():
sq = Geometry([0] * 3, Atom(1, 1.01), [1])
sq.set_nsc([3] * 3)
H = Hamiltonian(sq)
H.construct([(0.1, 1.1), (4, -1)])
with pytest.raises(ValueError):
RSE = RealSpaceSE(H, 0, 0, (3, 4, 1))
def test_real_space_HS_SE_unfold_with_k():
# check that calculating the real-space Green function is equivalent for two equivalent systems
sq = Geometry([0] * 3, Atom(1, 1.01), [1])
sq.set_nsc([3] * 3)
H = Hamiltonian(sq)
H.construct([(0.1, 1.1), (4, -1)])
RSE = RealSpaceSE(H, 0, 1, (3, 4, 1), dk=100, trs=False)
k1 = [0, 0, 0.2]
k2 = [0, 0, 0.3]
for E in [0.1, 1.5]:
G1 = RSE.green(E, k1)
G2 = RSE.green(E, k2)
assert not np.allclose(G1, G2)
SE1 = RSE.self_energy(E, k1)
SE2 = RSE.self_energy(E, k2)
assert not np.allclose(SE1, SE2)
def test_real_space_H_dtype(setup):
RSE = RealSpaceSE(setup.H, (2, 2, 1))
RSE.update_option(semi_axis=0, k_axis=1, dk=100)
with warnings.catch_warnings():
warnings.simplefilter('ignore')
RSE.initialize()
g64 = RSE.green(0.1, dtype=np.complex64)
g128 = RSE.green(0.1, dtype=np.complex128)
assert g64.dtype == np.complex64
assert g128.dtype == np.complex128
assert np.allclose(g64, g128, atol=1.e-4)
s64 = RSE.self_energy(0.1, dtype=np.complex64)
s128 = RSE.self_energy(0.1, dtype=np.complex128)
assert s64.dtype == np.complex64
assert s128.dtype == np.complex128
assert np.allclose(s64, s128, atol=1e-2)
def test_real_space_HS_SE_unfold(setup):
# check that calculating the real-space Green function is equivalent for two equivalent systems
RSE = RealSpaceSE(setup.HS, 0, 1, (2, 2, 1), dk=100)
RSE_big = RealSpaceSE(setup.HS.tile(2, 0).tile(2, 1), semi_axis=0, k_axes=1, dk=100)
for E in [0.1, 1.5]:
G = RSE.green(E)
G_big = RSE_big.green(E)
assert np.allclose(G, G_big)
SE = RSE.self_energy(E)
SE_big = RSE_big.self_energy(E)
assert np.allclose(SE, SE_big)
def test_real_space_H(setup, k_axes, semi_axis, trs, bz, unfold):
if k_axes == semi_axis:
return
RSE = RealSpaceSE(setup.H,
semi_axis,
k_axes, (unfold, unfold, 1),
trs=trs,
dk=100,
bz=bz)
RSE.green(0.1)
RSE.self_energy(0.1)
def test_real_space_H_3d():
sc = SuperCell(1., nsc=[3] * 3)
H = Atom(Z=1, R=[1.001])
geom = Geometry([0] * 3, atom=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))
