pyprocar.core.ElectronicBandStructure¶

class pyprocar.core.ElectronicBandStructure(kpoints: ndarray[tuple[int, Literal[3]], dtype[float64]] | None = None, fermi: float = 0.0, bands: ndarray[tuple[int, int, int], dtype[float64]] | None = None, projected: ndarray[tuple[int, int, int, int, int], dtype[float64]] | None = None, projected_phase: ndarray[tuple[int, int, int, int, int], dtype[float64]] | None = None, weights: ndarray[tuple[int, int], dtype[float64]] | None = None, orbital_names: list[str] | None = None, reciprocal_lattice: ndarray[tuple[Literal[3], Literal[3]], dtype[float64]] | None = None, shifted_to_fermi: bool = False, structure: Structure | None = None, point_set: PointSet | None = None)[source]¶

This object stores electronic band structure informomration.

Parameters:

kpoints (np.ndarray) – The kpoints array. Will have the shape (n_kpoints, 3)
bands (np.ndarray) – The bands array. Will have the shape (n_kpoints, n_bands)
fermi (float) – The fermi energy
projected (np.ndarray, optional) – The projections array. Will have the shape (n_kpoints, n_bands, n_spins, norbitals,n_atoms), defaults to None
projected_phase (np.ndarray, optional) – The full projections array that incudes the complex part. Will have the shape (n_kpoints, n_bands, n_spins, norbitals,n_atoms), defaults to None
weights (np.ndarray, optional) – The weights of the kpoints. Will have the shape (n_kpoints, 1), defaults to None
orbital_names (list, optional) – The names of the orbitals. Defaults to None
reciprocal_lattice (np.ndarray, optional) – The reciprocal lattice vector matrix. Will have the shape (3, 3), defaults to None
shifted_to_fermi (bool, optional) – Boolean to determine if the fermi energy is shifted, defaults to False

Methods

`ElectronicBandStructure.__init__`([kpoints, ...])
`ElectronicBandStructure.compute_ebs_ipr`(**kwargs)
`ElectronicBandStructure.compute_ebs_ipr_atom`(...)
`ElectronicBandStructure.compute_projected_sum`([...])
`ElectronicBandStructure.compute_projected_sum_spin_texture`([...])
`ElectronicBandStructure.compute_property`(...)
`ElectronicBandStructure.compute_spin_texture`(...)
`ElectronicBandStructure.ebs_sum`([atoms, ...])	_summary_
`ElectronicBandStructure.extract_band_index`(label)
`ElectronicBandStructure.extract_property_label`(label)
`ElectronicBandStructure.fix_collinear_spin`([...])	Converts data from two spin channels to a single channel, adjusting the spin down values to negatives.
`ElectronicBandStructure.from_code`(code, dirpath)
`ElectronicBandStructure.get_atom_label`(atoms)
`ElectronicBandStructure.get_atomic_orbital_label`(...)
`ElectronicBandStructure.get_band_label`(...)
`ElectronicBandStructure.get_band_property_label`(...)
`ElectronicBandStructure.get_orbital_label`(...)
`ElectronicBandStructure.get_property`([key])
`ElectronicBandStructure.get_property_gradient_label`(...)
`ElectronicBandStructure.get_property_hessian_label`(...)
`ElectronicBandStructure.get_spin_projection_label`(...)
`ElectronicBandStructure.has_spin_channels`(...)
`ElectronicBandStructure.is_band_property`(...)
`ElectronicBandStructure.is_orbital_property`(...)
`ElectronicBandStructure.iter_properties`()
`ElectronicBandStructure.load`(path)
`ElectronicBandStructure.reduce_bands`([...])
`ElectronicBandStructure.reduce_bands_by_index`(bands)	Reduces the bands to those near the fermi energy
`ElectronicBandStructure.reduce_bands_near_energy`(energy)	Reduces the bands to those near the fermi energy
`ElectronicBandStructure.reduce_bands_near_fermi`([...])	Reduces the bands to those near the fermi energy
`ElectronicBandStructure.save`(path)
`ElectronicBandStructure.shift_bands`(shift_value)
`ElectronicBandStructure.shift_kpoints_to_fbz`([...])
`ElectronicBandStructure.unfold`([...])	The method helps unfold the bands.

Attributes

`ElectronicBandStructure.band_property_names`
`ElectronicBandStructure.bands`
`ElectronicBandStructure.brillouin_zone`
`ElectronicBandStructure.ebs_ipr_atom`	It returns the atom-resolved , pIPR:
`ElectronicBandStructure.fermi`
`ElectronicBandStructure.has_phase`	Boolean to determine if this is a phase calculation
`ElectronicBandStructure.inv_reciprocal_lattice`	Returns the inverse of the reciprocal lattice
`ElectronicBandStructure.is_grid`
`ElectronicBandStructure.is_non_collinear`	Boolean to determine if this is a non-colinear calculation
`ElectronicBandStructure.is_spin_polarized`
`ElectronicBandStructure.kpoints`
`ElectronicBandStructure.kpoints_cartesian`
`ElectronicBandStructure.n_atoms`	The number of atoms
`ElectronicBandStructure.n_bands`	The number of bands
`ElectronicBandStructure.n_kpoints`	The number of k points
`ElectronicBandStructure.n_orbitals`	The number of orbitals
`ElectronicBandStructure.n_spin_channels`	The number of spin channels
`ElectronicBandStructure.n_spins`	The number of spin projections
`ElectronicBandStructure.orbital_names`
`ElectronicBandStructure.projected`
`ElectronicBandStructure.projected_phase`
`ElectronicBandStructure.projected_sum`
`ElectronicBandStructure.projected_sum_spin_texture`
`ElectronicBandStructure.property_names`
`ElectronicBandStructure.reciprocal_lattice`
`ElectronicBandStructure.spin_channels`	The number of spin channels
`ElectronicBandStructure.spin_projection_names`
`ElectronicBandStructure.spin_texture`
`ElectronicBandStructure.structure`
`ElectronicBandStructure.weights`