def test_check_poly_order():
with pytest.raises(ValueError):
analysis._check_poly_order(1)
def test_check_poly_order():
with pytest.raises(AssertionError):
analysis._check_poly_order(1)
def print_results(segment, data, settings, polyfit_order=None):
polyfit_order = settings.degree_bandfit if polyfit_order is None else polyfit_order
_check_poly_order(polyfit_order)
print(segment.band_type, segment.direction)
print("3-point finite difference mass is {:.2f}".format(
segment.finite_difference_effmass()))
print("5-point parabolic mass is {:.2f}".format(
segment.five_point_leastsq_effmass()))
try:
print("weighted parabolic mass is {:.2f}".format(
segment.weighted_leastsq_effmass()))
except AssertionError as e:
print("----------\n")
print(e)
print("\n-----------")
try:
print("alpha is {:.2f} 1/eV".format(
segment.alpha(polyfit_order=polyfit_order) * ev_to_hartree))
print("kane mass at bandedge is {:.2f}".format(
segment.kane_mass_band_edge(polyfit_order=polyfit_order)))
if segment.explosion_index(polyfit_order=polyfit_order) == len(
segment.dE_eV):
print(
"the Kane quasi linear approximation is valid for the whole segment"
)
else:
print(
"the Kane quasi-linear approximation is valid until {:.2f} eV".
format(segment.dE_eV[segment.explosion_index(
polyfit_order=polyfit_order)]))
except AssertionError as e:
print("----------\n")
print(e)
print("\n-----------")
try:
print(
"optical mass at band edge (assuming the Kane dispersion) is {:.2f}"
.format(segment.optical_effmass_kane_dispersion()))
except AssertionError:
pass
plt.figure(figsize=(8, 8))
plt.plot(np.linspace(segment.dk_angs[0], segment.dk_angs[-1], 100),
np.divide(
segment.poly_fit(polyfit_order=polyfit_order,
polyfit_weighting=False), ev_to_hartree),
marker="x",
ms=5,
label="polynomial order {}".format(polyfit_order))
plt.plot(np.linspace(segment.dk_angs[0], segment.dk_angs[-1], 100),
np.divide(segment.finite_difference_fit(), ev_to_hartree),
marker="<",
ms=5,
label="finite diff parabolic")
plt.plot(np.linspace(segment.dk_angs[0], segment.dk_angs[-1], 100),
np.divide(segment.five_point_leastsq_fit(), ev_to_hartree),
marker="p",
ms=5,
label="five point parabolic")
try:
plt.plot(np.linspace(segment.dk_angs[0], segment.dk_angs[-1], 100),
np.divide(segment.weighted_leastsq_fit(), ev_to_hartree),
marker=">",
ms=5,
label="weighted parabolic")
except AssertionError:
pass
try:
plt.plot(np.linspace(segment.dk_angs[0], segment.dk_angs[-1], 100),
np.divide(segment.kane_fit(polyfit_order=polyfit_order),
ev_to_hartree),
marker="o",
ms=5,
label="Kane quasi-linear")
except AssertionError as e:
pass
plt.xlabel(r"k ($ \AA^{-1} $)")
plt.ylabel("energy (eV)")
plt.scatter(segment.dk_angs, segment.dE_eV, marker="x", s=200, label="DFT")
plt.legend()
plt.show()
fig, axes = plot_segments(data, settings, [segment])
plt.show()
plt.figure(figsize=(8, 8))
idx = segment.explosion_index(polyfit_order=polyfit_order)
plt.scatter(
segment.dE_hartree[1:idx + 1],
segment.transport_effmass(polyfit_order=polyfit_order,
dk=segment.dk_bohr,
polyfit_weighting=False)[1:idx + 1])
plt.plot([0, segment.dE_hartree[idx]],
np.polyval(
np.polyfit(
segment.dE_hartree[1:idx + 1],
segment.transport_effmass(polyfit_order=polyfit_order,
dk=segment.dk_bohr,
polyfit_weighting=False)[1:idx +
1], 1),
[0, segment.dE_hartree[idx]]))
plt.ylabel("transport mass")
plt.xlabel("energy (hartree)")
plt.xlim([0, segment.dE_hartree[idx]])
plt.show()