def _get_conduction_correction_indexes(correction_code, band_projection):
"""
Get the correction indexes needed to the corrrection
"""
if "cf" in correction_code:
return get_fractionary_correction_indexes(band_projection)
else:
return get_simple_correction_indexes(band_projection)
def test_gec_2d_cbm(file_path):
"""
Test with GeC-2d
"""
procar_filename = file_path("/gec-2d/PROCAR")
eigenval_filename = file_path("/gec-2d/EIGENVAL")
vasprun_filename = file_path("/gec-2d/vasprun.xml")
procar = Procar(procar_filename)
vasprun = Vasprun(vasprun_filename)
eigenval = Eigenvalues(eigenval_filename)
band_structure = BandStructure(eigenvalues=eigenval.eigenvalues,
fermi_energy=vasprun.fermi_energy,
atoms_map=vasprun.atoms_map,
num_bands=procar.num_bands,
band_projection=procar)
cbm_projection = band_structure.cbm_projection()
cbm_df = projection_to_df(cbm_projection)
correction_indexes = get_fractionary_correction_indexes(cbm_df)
assert correction_indexes["Ge"][0] == "p"
def test_bn_2d_vbm_without_treshold(file_path):
"""
Test with BN-2d without treshold
"""
procar_filename = file_path("/bn-2d/PROCAR")
eigenval_filename = file_path("/bn-2d/EIGENVAL")
vasprun_filename = file_path("/bn-2d/vasprun.xml")
procar = Procar(procar_filename)
vasprun = Vasprun(vasprun_filename)
eigenval = Eigenvalues(eigenval_filename)
band_structure = BandStructure(eigenvalues=eigenval.eigenvalues,
fermi_energy=vasprun.fermi_energy,
atoms_map=vasprun.atoms_map,
num_bands=procar.num_bands,
band_projection=procar)
vbm_projection = band_structure.vbm_projection()
vbm_df = projection_to_df(vbm_projection)
correction_indexes = get_fractionary_correction_indexes(vbm_df, treshold=0)
assert correction_indexes["N"][0] == "p"
assert correction_indexes["B"][0] == "p"
def test_aln_2d_cbm_treshold_30(file_path):
"""
Test with AlN-2d with treshold 29
"""
procar_filename = file_path("/aln-2d/PROCAR")
eigenval_filename = file_path("/aln-2d/EIGENVAL")
vasprun_filename = file_path("/aln-2d/vasprun.xml")
procar = Procar(procar_filename)
vasprun = Vasprun(vasprun_filename)
eigenval = Eigenvalues(eigenval_filename)
band_structure = BandStructure(eigenvalues=eigenval.eigenvalues,
fermi_energy=vasprun.fermi_energy,
atoms_map=vasprun.atoms_map,
num_bands=procar.num_bands,
band_projection=procar)
cbm_projection = band_structure.cbm_projection()
cbm_df = projection_to_df(cbm_projection)
correction_indexes = get_fractionary_correction_indexes(cbm_df,
treshold=29)
assert correction_indexes["N"][0] == "s"
assert len(correction_indexes["Al"]) == 0
def test_gec_2d_vbm_changing_treshold_13(file_path):
"""
Test with GeC-2d with treshold_13
"""
procar_filename = file_path("/gec-2d/PROCAR")
eigenval_filename = file_path("/gec-2d/EIGENVAL")
vasprun_filename = file_path("/gec-2d/vasprun.xml")
procar = Procar(procar_filename)
vasprun = Vasprun(vasprun_filename)
eigenval = Eigenvalues(eigenval_filename)
band_structure = BandStructure(eigenvalues=eigenval.eigenvalues,
fermi_energy=vasprun.fermi_energy,
atoms_map=vasprun.atoms_map,
num_bands=procar.num_bands,
band_projection=procar)
vbm_projection = band_structure.vbm_projection()
vbm_df = projection_to_df(vbm_projection)
correction_indexes = get_fractionary_correction_indexes(vbm_df,
treshold=12)
assert correction_indexes["C"][0] == "p"
assert len(correction_indexes["Ge"]) == 0
