def test_sparse_orbital_bz_non_colinear():
M = SparseOrbitalBZSpin(geom.graphene(), spin=Spin('NC'))
M.construct(([0.1, 1.44], [[0.1, 0.2, 0.3, 0.4], [0.2, 0.3, 0.4, 0.5]]))
MT = M.transpose()
MH = M.transpose(True)
assert np.abs((M - MT)._csr._D).sum() != 0
assert np.abs((M - MH)._csr._D).sum() != 0
assert np.abs((MT - MH)._csr._D).sum() != 0
def test_sparse_orbital_bz_spin_orbit():
M = SparseOrbitalBZSpin(geom.graphene(), spin=Spin('SO'))
M.construct(([0.1, 1.44], [[0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8],
[0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9]]))
MT = M.transpose()
MH = M.transpose(True)
assert np.abs((M - MT)._csr._D).sum() != 0
assert np.abs((M - MH)._csr._D).sum() != 0
assert np.abs((MT - MH)._csr._D).sum() != 0
def test_sparse_orbital_bz_non_colinear():
M = SparseOrbitalBZSpin(geom.graphene(), spin=Spin('NC'))
M.construct(([0.1, 1.44], [[0.1, 0.2, 0.3, 0.4], [0.2, 0.3, 0.4, 0.5]]))
MT = M.transpose()
MH = M.transpose(True)
assert np.abs((M - MT)._csr._D).sum() != 0
# For a non-collinear with construct we don't take
# into account the imaginary parts... :(
# This should be fixed
assert np.abs((M - MH)._csr._D).sum() == 0
assert np.abs((MT - MH)._csr._D).sum() != 0
def test_sparse_orbital_bz_non_colinear():
M = SparseOrbitalBZSpin(geom.graphene(), spin=Spin('NC'))
M.construct(([0.1, 1.44], [[0.1, 0.2, 0.3, 0.4], [0.2, 0.3, 0.4, 0.5]]))
M.finalize()
MT = M.transpose()
MH = M.transpose(True)
assert np.abs((M - MT)._csr._D).sum() != 0
# For a non-collinear with construct we don't take
# into account the imaginary parts... :(
# Transposing and Hermitian transpose are the same for NC
# There are only 1 imaginary part which will change sign regardless
assert np.abs((MT - MH)._csr._D).sum() != 0
assert np.abs((M - MH)._csr._D).sum() == 0
def test_sparse_orbital_bz_spin_orbit():
M = SparseOrbitalBZSpin(geom.graphene(), spin=Spin('SO'))
M.construct(([0.1, 1.44], [[0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8],
[0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9]]))
new = (M + M.transpose(True)) / 2
assert np.abs((M - new)._csr._D).sum() == 0
def test_sparse_orbital_bz_non_colinear_trs_kramers_theorem():
M = SparseOrbitalBZSpin(geom.graphene(), spin=Spin('NC'))
M.construct(([0.1, 1.44], [[0.1, 0.2, 0.3, 0.4], [0.2, 0.3, 0.4, 0.5]]))
M = (M + M.transpose(True)) * 0.5
MTRS = (M + M.trs()) * 0.5
# This will in principle also work for M since the above parameters preserve
# TRS
k = np.array([0.1, 0.1, 0])
eig1 = MTRS.eigh(k=k)
eig2 = MTRS.eigh(k=-k)
assert np.allclose(eig1, eig2)