vibeqc.BandStructure¶

class vibeqc.BandStructure(kpath, energies, e_fermi=None, n_electrons_per_cell=None)[source]¶

Bases: object

Eigenvalues at every k along a path.

energies shape is (n_points, n_bands) with bands sorted in ascending energy at each k. Reference energy e_fermi is the HOMO eigenvalue (over all sampled k-points) when n_electrons is set, else None.

Parameters:

kpath (KPath)
energies (ndarray)
e_fermi (float | None)
n_electrons_per_cell (int | None)

__init__(kpath, energies, e_fermi=None, n_electrons_per_cell=None)¶

Parameters:

kpath (KPath)
energies (ndarray)
e_fermi (float | None)
n_electrons_per_cell (int | None)

Return type:

None

Methods

__init__(kpath, energies[, e_fermi, ...])

Attributes

`e_fermi`
`n_bands`
`n_electrons_per_cell`
`shifted_energies`	Energies relative to `e_fermi` (or zero if not set).
`kpath`
`energies`

kpath: KPath¶

energies: ndarray¶

e_fermi: float | None = None¶

n_electrons_per_cell: int | None = None¶

property n_bands: int¶

property shifted_energies: ndarray¶: Energies relative to e_fermi (or zero if not set). Property (no parens) — was a method until v0.4 polish.