def test_max_y_range():
pdos = [
PDos(
s=np.array([[0, 10, 20, 30, 40]], dtype=float),
px=np.array([[0, 10, 20, 30, 40]], dtype=float),
py=np.array([[0, 10, 20, 30, 40]], dtype=float),
pz=np.array([[0, 10, 20, 30, 40]], dtype=float),
dxy=np.array([[0, 10, 20, 30, 40]], dtype=float),
dyz=np.array([[0, 10, 20, 30, 40]], dtype=float),
dxz=np.array([[0, 10, 20, 30, 40]], dtype=float),
dx2=np.array([[0, 10, 20, 30, 40]], dtype=float),
dz2=np.array([[0, 10, 20, 30, 40]], dtype=float),
f_3=np.array([[0, 10, 20, 30, 40]], dtype=float),
f_2=np.array([[0, 10, 20, 30, 40]], dtype=float),
f_1=np.array([[0, 10, 20, 30, 40]], dtype=float),
f0=np.array([[0, 10, 20, 30, 40]], dtype=float),
f1=np.array([[0, 10, 20, 30, 40]], dtype=float),
f2=np.array([[0, 10, 20, 30, 40]], dtype=float),
f3=np.array([[0, 10, 20, 30, 40]], dtype=float),
)
]
dos_data = DosData(energies=list(range(-2, 3)),
total=np.array([[0, 1, 2, 3, 4]]),
pdos=pdos,
vertical_lines=[0.0])
dos_plot_data = dos_data.dos_plot_data(grouped_atom_indices={"H": [0]},
xlim=[-1.1, 1.1])
assert dos_plot_data.dos_ranges == [[0, 3.3], [0, 231.0]]
def test_pdos_only_s_p_d_doses(orbitals):
d = {"s": 1.0, "p": 2.0, "d": 3.0, "f": 4.0}
pdos = PDos.from_dict(d)
assert pdos.s == pytest.approx(1.0)
assert pdos.p == pytest.approx(2.0)
assert pdos.d == pytest.approx(3.0)
assert pdos.f == pytest.approx(4.0)
def test_pdos_s_p_d(orbitals):
p = sum([orbitals[orb] for orb in ["px", "py", "pz"]])
d = sum([orbitals[orb] for orb in ["dxy", "dyz", "dxz", "dx2", "dz2"]])
f = sum([
orbitals[orb] for orb in ["f_3", "f_2", "f_1", "f0", "f1", "f2", "f3"]
])
pdos = PDos(**orbitals)
assert_array_equal(pdos.p, p)
assert_array_equal(pdos.d, d)
assert_array_equal(pdos.f, f)
def _pdos(self):
result = []
for dos_by_site in self.complete_dos.pdos.values():
pdos_kwargs = {}
for orbital, dos_by_orbital in dos_by_site.items():
pdos = np.array([
dos_by_orbital[s] for s in [Spin.up, Spin.down]
if s in dos_by_orbital
])
pdos_kwargs[str(
orbital)] = pdos[:,
self.min_energy_idx:self.max_energy_idx +
1]
try:
result.append(PDos(**pdos_kwargs))
except TypeError:
logger.warning("Orbital DOSes are required. SET LORBIT = 11.")
raise
return result
def test_pdos_msonable(orbitals):
pdos = PDos(**orbitals)
assert_msonable(pdos)
def pdos_list(orbitals, orbitals_2, orbitals_3):
return [PDos(**orbitals), PDos(**orbitals_2), PDos(**orbitals_3)]
def test_pdos_add(orbitals):
for pop_orb in ["f_3", "f_2", "f_1", "f0", "f1", "f2", "f3"]:
orbitals.pop(pop_orb)
pdos = PDos(**orbitals)
pdos_sum = pdos + pdos
assert_array_equal(pdos_sum.s, pdos.s * 2)
def test_pdos_wo_f_orbital(orbitals):
orbitals.pop("f_3")
assert PDos(**orbitals).f is None