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(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_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_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))