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_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_vasprun_parser_for_fermi_energy_and_atoms_aln_2d(file_path):
"""
Check if the parser for the vasprun.xml file
is catching the right values for atom informations
and fermi energy.
"""
filename = file_path("/aln-2d/vasprun.xml")
vasprun = Vasprun(filename)
fermi_energy = -3.93363725
atoms = {"1": "Al", "2": "N"}
assert np.isclose(fermi_energy, vasprun.fermi_energy)
for index, symbol in vasprun.atoms_map.items():
assert symbol == atoms[index]
def test_vasprun_parser_for_fermi_energy_and_atoms_pbte(file_path):
"""
Check if the parser for the vasprun.xml file
is catching the right values for atom informations
and fermi energy.
"""
filename = file_path("/pbte/vasprun.xml")
vasprun = Vasprun(filename)
fermi_energy = 5.20551128
atoms = {"1": "Te", "2": "Pb"}
assert np.isclose(fermi_energy, vasprun.fermi_energy)
for index, symbol in vasprun.atoms_map.items():
assert symbol == atoms[index]
def get_fermi_energy(self,
filename: str = "vasprun.xml",
base_path: str = None) -> float:
"""
Args:
filename (str): Name of the vasprun.xml file.
base_path (str): Path to the folder where the file is located.
Returns:
fermi_energy (dict): Energy of the fermi level
"""
if base_path:
filename = os.path.join(base_path, filename)
vasprun = Vasprun(filename)
return vasprun.fermi_energy
def get_atoms_map(self,
filename: str = "vasprun.xml",
base_path: str = None) -> dict:
"""
Args:
filename (str): Name of the vasprun.xml file.
base_path (str): Path to the folder where the file is located.
Returns:
atoms_map (dict): Map of atomic symbols for their respective indexes
"""
if base_path:
filename = os.path.join(base_path, filename)
vasprun = Vasprun(filename)
return vasprun.atoms_map
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