def test_sparse_orbital_bz_hermitian(n0, n1, n2):
g = geom.fcc(1., Atom(1, R=1.5)) * 2
s = SparseOrbitalBZ(g)
s.construct([[0.1, 1.51], [1, 2]])
s = s.tile(n0, 0).tile(n1, 1).tile(n2, 2)
no = s.geometry.no
nnz = 0
for io in range(no):
# orbitals connecting to io
edges = s.edges(io)
# Figure out the transposed supercell indices of the edges
isc = -s.geometry.o2isc(edges)
# Convert to supercell
IO = s.geometry.sc.sc_index(isc) * no + io
# Figure out if 'io' is also in the back-edges
for jo, edge in zip(IO, edges % no):
assert jo in s.edges(edge)
nnz += 1
# Check that we have counted all nnz
assert s.nnz == nnz
# Since we are also dealing with f32 data-types we cannot go beyond 1e-7
approx_zero = pytest.approx(0., abs=1e-5)
for k0 in [0, 0.1]:
for k1 in [0, -0.15]:
for k2 in [0, 0.33333]:
k = (k0, k1, k2)
if np.allclose(k, 0.):
dtypes = [None, np.float32, np.float64]
else:
dtypes = [None, np.complex64, np.complex128]
# Also assert Pk == Pk.H for all data-types
for dtype in dtypes:
Pk = s.Pk(k=k, format='csr', dtype=dtype)
assert abs(Pk - Pk.getH()).toarray().max() == approx_zero
Pk = s.Pk(k=k, format='array', dtype=dtype)
assert np.abs(Pk - np.conj(Pk.T)).max() == approx_zero
def test_eigsh_non_orthogonal():
sp = SparseOrbitalBZ(_get(), orthogonal=False)
sp.construct([(0.1, 1.44), ([0, 1.], [-2.7, 0])])
sp.eigsh(n=1)