def test_cbm_projection_aln_2d(file_path):
"""
Test if the projection of the valence maximum band is correct
"""
procar_filename = file_path("/aln-2d/PROCAR")
eigenval_filename = file_path("/aln-2d/EIGENVAL")
vasprun_filename = file_path("/aln-2d/vasprun.xml")
projection = {
"Al": [0.055, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000],
"N": [0.132, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000]
}
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()
for atom_index, projections in cbm_projection.items():
for index, element in enumerate(projections):
assert np.isclose(element, projection[atom_index][index])
def test_get_band_projection_kpt_9_band_8_aln_2d(file_path):
"""
Verify if the informations returned about projection
in the 11ª band of the 9º kpoint is correct for the 2d GeC.
"""
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)
kpt_9_band_8_projection = {
"Al": [0.000, 0.000, 0.033, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000],
"N": [0.000, 0.000, 0.011, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000]
}
band_projection = band_structure.band_projection(9, 8)
for atom_index, projections in band_projection.items():
for index, element in enumerate(projections):
assert np.isclose(element,
kpt_9_band_8_projection[atom_index][index])
def test_parse_eigenvalues_gan_3d(file_path):
"""
Test if the eigenvalues module
collect all the eigenvalues.
"""
filename = file_path("/gan-3d/EIGENVAL")
eigenval = Eigenvalues(filename)
number_of_bands = 16
number_of_kpoints = 10
for _, band in eigenval.eigenvalues.items():
assert len(band) == number_of_bands
assert len(eigenval.eigenvalues) == number_of_kpoints
def test_is_metal_gan_3d(file_path):
"""
Confirms that ge GaN 3d is not an metal.
"""
procar_filename = file_path("/gan-3d/PROCAR")
eigenval_filename = file_path("/gan-3d/EIGENVAL")
vasprun_filename = file_path("/gan-3d/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)
assert band_structure.is_metal() is False
def test_band_gap_aln_2d(file_path):
"""
Test AlN 2d band gap
"""
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)
assert np.isclose(band_structure.band_gap()["gap"], 2.924163)
def test_band_gap_gan_3d(file_path):
"""
Tests GaN 3d band gap .
"""
procar_filename = file_path("/gan-3d/PROCAR")
eigenval_filename = file_path("/gan-3d/EIGENVAL")
vasprun_filename = file_path("/gan-3d/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)
assert np.isclose(band_structure.band_gap()["gap"], 1.5380389999999995)
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_cbm_index_gan_3d(file_path):
"""
Test if the index of the conduction minimum band is correct
"""
procar_filename = file_path("/gan-3d/PROCAR")
eigenval_filename = file_path("/gan-3d/EIGENVAL")
vasprun_filename = file_path("/gan-3d/vasprun.xml")
kpoint_cbm = 1
band_cbm = 10
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_index = band_structure.cbm_index()
assert cbm_index[0] == kpoint_cbm
assert cbm_index[1] == band_cbm
def test_vbm_index_aln_2d(file_path):
"""
Test if the index of the valence maximum band is correct
"""
procar_filename = file_path("/aln-2d/PROCAR")
eigenval_filename = file_path("/aln-2d/EIGENVAL")
vasprun_filename = file_path("/aln-2d/vasprun.xml")
kpoint_vbm = 16
band_vbm = 4
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_index = band_structure.vbm_index()
assert vbm_index[0] == kpoint_vbm
assert vbm_index[1] == band_vbm
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