def test_kpath_api(self):
"""Testing Kpath API."""
structure = abilab.Structure.as_structure(abidata.cif_file("si.cif"))
knames = ["G", "X", "L", "G"]
kpath = Kpath.from_names(structure, knames, line_density=5)
repr(kpath)
str(kpath)
assert kpath.to_string(verbose=2, title="Kpath")
assert not kpath.is_ibz and kpath.is_path
assert kpath[0].is_gamma and kpath[-1].is_gamma
#assert len(kpath.ds) == len(self) - 1
#assert kpath.ksampling.kptopt == 1
#self.assert_equal(kpath.ksampling.mpdivs, [4, 4, 4])
assert Kpoint.from_name_and_structure("Gamma", structure) == kpath[0]
assert len(kpath.ds) == len(kpath) - 1
assert len(kpath.versors) == len(kpath) - 1
assert len(kpath.lines) == len(knames) - 1
self.assert_almost_equal(kpath.frac_bounds,
structure.get_kcoords_from_names(knames))
self.assert_almost_equal(
kpath.cart_bounds,
structure.get_kcoords_from_names(knames, cart_coords=True))
r = kpath.find_points_along_path(kpath.get_cart_coords())
assert len(r.ikfound) == len(kpath)
self.assert_equal(
r.ikfound,
[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 0])
#kpath = IrredZone.from_kppa(structure, kppa=1000, shiftk=[0.5, 0.5, 0.5], kptopt=1, verbose=1)
#assert not kpath.is_ibz and kpath.is_path
#assert len(kpath) == 60
#self.assert_equal(kpath.ksampling.mpdivs, [8, 8, 8])
segments = build_segments(
k0_list=(0, 0, 0),
npts=1,
step=0.01,
red_dirs=(1, 0, 0),
reciprocal_lattice=structure.reciprocal_lattice)
assert len(segments) == 1
assert np.all(segments[0] == (0, 0, 0))
step, npts = 0.1, 5
red_dir = np.array((1, 1, 0))
segments = build_segments(
k0_list=(0, 0, 0, 0.5, 0, 0),
npts=npts,
step=step,
red_dirs=red_dir,
reciprocal_lattice=structure.reciprocal_lattice)
#print("segments:\n", segments)
# (nk0_list, len(red_dirs) * npts, 3)
assert segments.shape == (2, npts, 3)
self.assert_almost_equal(segments[0, 2], (0, 0, 0))
self.assert_almost_equal(segments[1, 2], (0.5, 0.0, 0))
def r2c(vec):
return structure.reciprocal_lattice.get_cartesian_coords(vec)
cart_vers = r2c(red_dir)
cart_vers /= np.linalg.norm(cart_vers)
self.assert_almost_equal(r2c(segments[1, 1] - segments[1, 0]),
step * cart_vers)
self.assert_almost_equal(r2c(segments[1, 3] - segments[1, 2]),
step * cart_vers)
