def test_make_diele_func(test_data_files):
v = Vasprun(test_data_files / "MgSe_absorption_vasprun_gamma.xml")
o = Outcar(test_data_files / "MgSe_absorption_OUTCAR_gamma")
actual = make_diele_func(v, o)
# print(VaspBandEdgeProperties(v, o))
print(actual.diele_func_real)
assert actual.energies[1] == 0.0407
def test_make_diele_func_2(test_data_files):
v = Vasprun(test_data_files / "MgSe_absorption_vasprun_gamma.xml")
o = Outcar(test_data_files / "MgSe_absorption_OUTCAR_gamma")
actual = make_shifted_diele_func(make_diele_func(v, o),
original_band_gap=1.997,
shift=1.0)
assert isinstance(actual.diele_func_imag[0], list)
assert isinstance(actual.diele_func_imag[0][0], float)
def plot_absorption(args: Namespace):
diele_func_data = make_diele_func(Vasprun(args.vasprun),
Outcar(args.outcar),
use_vasp_real=not args.calc_kk,
ita=args.ita)
plotter = AbsorptionCoeffMplPlotter(diele_func_data, yranges=args.y_ranges)
plotter.construct_plot()
plotter.plt.savefig(args.filename, format="pdf")
def test_make_diele_func_calc_real(test_data_files):
v = Vasprun(test_data_files / "MgSe_absorption_vasprun_gamma.xml")
o = Outcar(test_data_files / "MgSe_absorption_OUTCAR_gamma")
actual = make_diele_func(v, o, use_vasp_real=False)
print(actual.diele_func_real)
assert actual.energies[1] == 0.0407
def actual_diele_func_data(test_data_files):
v = Vasprun(test_data_files / "MgSe_absorption_vasprun.xml")
o = Outcar(test_data_files / "MgSe_absorption_OUTCAR")
return make_diele_func(v, o)
