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.array_to_mesh(array, ...)	Converts a list to a mesh that corresponds to ebs.kpoints [n_kx*n_ky*n_kz,...]->[n_kx,n_ky,n_kz,...].
ElectronicBandStructure.calculate_harmonic_average_effective_mass(hessian)
ElectronicBandStructure.calculate_nd_scalar_derivatives(...)	Transforms the derivatives to cartesian coordinates
ElectronicBandStructure.calculate_nd_scalar_integral(...)	Calculate the scalar integral
ElectronicBandStructure.cartesian_to_reduced(...)	Converts cartesian coordinates to fractional coordinates
ElectronicBandStructure.ebs_ipr()	_summary_
ElectronicBandStructure.ebs_ipr_atom()	It returns the atom-resolved , pIPR:
ElectronicBandStructure.ebs_sum([atoms, ...])	_summary_
ElectronicBandStructure.expand_kpoints_to_supercell()
ElectronicBandStructure.expand_kpoints_to_supercell_by_axes([...])
ElectronicBandStructure.fix_collinear_spin()	Converts data from two spin channels to a single channel, adjusting the spin down values to negatives.
ElectronicBandStructure.general_rotation(...)	Apply a rotation defined by an angle and an axis.
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 [n_kx,n_ky,n_kz,...]->[n_kx*n_ky*n_kz,...] :Parameters: mesh (np.ndarray) -- The mesh to convert to a list
ElectronicBandStructure.mirror_x(kpoints, ...)	Applies the given rotational crystal symmetry to the current system.
ElectronicBandStructure.plot_kpoints([...])	This needs to be moved to core.KPath and updated new implementation of pyvista PolyData
ElectronicBandStructure.ravel_array(mesh_grid)
ElectronicBandStructure.reduce_bands_near_fermi([...])	Reduces the bands to those near the fermi energy
ElectronicBandStructure.reduce_kpoints_to_plane(...)	Reduces the kpoints to a plane
ElectronicBandStructure.reduced_to_cartesian(...)
ElectronicBandStructure.rot_symmetry_z(...)	Applies the given rotational crystal symmetry to the current system.
ElectronicBandStructure.translate(newOrigin, ...)	Centers the Kpoints at newOrigin, newOrigin is either and index (of some Kpoint) or the cartesian coordinates of one point in the reciprocal space.
ElectronicBandStructure.unfold([...])	The method helps unfold the bands.
ElectronicBandStructure.update_weights(weights)

Attributes

ElectronicBandStructure.bands
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_integral
ElectronicBandStructure.bands_mesh	Bands mesh is a numpy array that stores each band in a mesh grid.
ElectronicBandStructure.efermi
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.inv_reciprocal_lattice	Returns the inverse of the reciprocal lattice
ElectronicBandStructure.is_non_collinear	Boolean to determine if this is a non-colinear calculation
ElectronicBandStructure.kpath
ElectronicBandStructure.kpoints	Returns the kpoints in fractional basis
ElectronicBandStructure.kpoints_cartesian
ElectronicBandStructure.kpoints_cartesian_mesh	Kpoint cartesian mesh representation of the kpoints grid.
ElectronicBandStructure.kpoints_mesh	Kpoint mesh representation of the kpoints grid.
ElectronicBandStructure.kx_map
ElectronicBandStructure.ky_map
ElectronicBandStructure.kz_map
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
ElectronicBandStructure.projected_mesh	projected mesh is a numpy array that stores each projection in a mesh grid.
ElectronicBandStructure.projected_phase
ElectronicBandStructure.projected_phase_mesh	projected phase mesh is a numpy array that stores each projection phases in a mesh grid.
ElectronicBandStructure.reciprocal_lattice
ElectronicBandStructure.weights
ElectronicBandStructure.weights_mesh	weights mesh is a numpy array that stores each weights in a mesh grid.