pyprocar.core.ElectronicBandStructure

class pyprocar.core.ElectronicBandStructure(kpoints: ndarray, bands: ndarray, efermi: float, n_kx: int | None = None, n_ky: int | None = None, n_kz: int | None = None, projected: ndarray | None = None, projected_phase: ndarray | None = None, weights: ndarray | None = None, kpath: KPath | None = None, labels: List | None = None, reciprocal_lattice: ndarray | None = None)

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)

• efermi (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

• kpath (KPath, optional) – The kpath for band structure claculation, defaults to None

• weights (np.ndarray, optional) – The weights of the kpoints. Will have the shape (n_kpoints, 1), defaults to None

• labels (List, optional) –

• reciprocal_lattice (np.ndarray, optional) – The reciprocal lattice vector matrix. Will have the shape (3, 3), defaults to None

• shifted_to_efermi (bool, optional) – Boolean to determine if the fermi energy is shifted, defaults to False

Methods

ElectronicBandStructure.__init__(kpoints, ...)
ElectronicBandStructure.calculate_scalar_gradient(...)	Calculates the scalar gradient over the k mesh grid in cartesian coordinates
ElectronicBandStructure.calculate_scalar_integral(...)	Calculate the scalar integral
ElectronicBandStructure.create_nd_mesh(nd_list)
ElectronicBandStructure.create_scaler_mesh(...)
ElectronicBandStructure.create_vector_mesh(...)
ElectronicBandStructure.ebs_ipr()	_summary_
ElectronicBandStructure.ebs_ipr_atom()	It returns the atom-resolved , pIPR:
ElectronicBandStructure.ebs_sum([atoms, ...])	_summary_
ElectronicBandStructure.fix_collinear_spin()	Converts data from two spin channels to a single channel, adjusting the spin down values to negatives.
ElectronicBandStructure.ibz2fbz(rotations)	Applys symmetry operations to the kpoints, bands, and projections
ElectronicBandStructure.interpolate_mesh_grid(...)	This function will interpolate an Nd, 3d mesh grid [...,nx,ny,nz]
ElectronicBandStructure.mesh_to_array(mesh)	Converts a mesh to a list that corresponds to ebs.kpoints
ElectronicBandStructure.plot_kpoints([...])	This needs to be moved to core.KPath and updated new implementation of pyvista PolyData
ElectronicBandStructure.ravel_array(mesh_grid)
ElectronicBandStructure.unfold([...])	The method helps unfold the bands.
ElectronicBandStructure.update_weights(weights)

Attributes

ElectronicBandStructure.bands_gradient	Bands gradient is a numpy array that stores each band gradient a list that corresponds to the self.kpoints Shape = [n_kpoints,3,n_bands], where the second dimension represents d/dx,d/dy,d/dz
ElectronicBandStructure.bands_gradient_mesh	Bands gradient mesh is a numpy array that stores each band gradient in a mesh grid.
ElectronicBandStructure.bands_hessian	Bands hessian is a numpy array that stores each band hessian in a list that corresponds to the self.kpoints Shape = [n_kpoints,3,3,n_bands], where the second and third dimension represent d/dx,d/dy,d/dz
ElectronicBandStructure.bands_hessian_mesh	Bands hessian mesh is a numpy array that stores each band hessian in a mesh grid.
ElectronicBandStructure.bands_mesh	Bands mesh is a numpy array that stores each band in a mesh grid.
ElectronicBandStructure.fermi_speed	fermi speed is a numpy array that stores each fermi speed a list that corresponds to the self.kpoints Shape = [n_kpoints,n_bands]
ElectronicBandStructure.fermi_speed_mesh	Fermi speed mesh is a numpy array that stores each Fermi Velocity in a mesh grid.
ElectronicBandStructure.fermi_velocity	fermi_velocity is a numpy array that stores each fermi_velocity a list that corresponds to the self.kpoints Shape = [n_kpoints,3,n_bands], where the second dimension represents d/dx,d/dy,d/dz
ElectronicBandStructure.fermi_velocity_mesh	Fermi Velocity mesh is a numpy array that stores each Fermi Velocity in a mesh grid.
ElectronicBandStructure.harmonic_average_effective_mass	harmonic average effective mass is a numpy array that stores each harmonic average effective mass in a list that corresponds to the self.kpoints Shape = [n_kpoints,n_bands],
ElectronicBandStructure.harmonic_average_effective_mass_mesh	harmonic average effective mass mesh is a numpy array that stores each harmonic average effective mass mesh in a mesh grid.
ElectronicBandStructure.index_mesh	Index mesh stores the the kpoints index in kpoints list at a particular grid point .
ElectronicBandStructure.is_non_collinear	Boolean to determine if this is a non-colinear calculation
ElectronicBandStructure.kpoints_cartesian	Returns the kpoints in cartesian basis
ElectronicBandStructure.kpoints_cartesian_mesh	Kpoint cartesian mesh representation of the kpoints grid.
ElectronicBandStructure.kpoints_mesh	Kpoint mesh representation of the kpoints grid.
ElectronicBandStructure.kpoints_reduced	Returns the kpoints in fractional basis
ElectronicBandStructure.n_kx	The number of unique kpoints in kx direction in the reduced basis
ElectronicBandStructure.n_ky	The number of unique kpoints in kx direction in the reduced basis
ElectronicBandStructure.n_kz	The number of unique kpoints in ky direction in the reduced basis
ElectronicBandStructure.natoms	The number of atoms
ElectronicBandStructure.nbands	The number of bands
ElectronicBandStructure.nkpoints	The number of k points
ElectronicBandStructure.norbitals	The number of orbitals
ElectronicBandStructure.nprincipals	The number of principal quantum numbers
ElectronicBandStructure.nspins	The number of spin channels
ElectronicBandStructure.projected_mesh	projected mesh is a numpy array that stores each projection in a mesh grid.
ElectronicBandStructure.projected_phase_mesh	projected phase mesh is a numpy array that stores each projection phases in a mesh grid.
ElectronicBandStructure.weights_mesh	weights mesh is a numpy array that stores each weights in a mesh grid.