band Structure
Functions for band structure calculation.
-
jrystal._src.band.get_k_path(cell_vectors: Float[Array, 'd d'], path: str, num: int, fractional: bool = False) → array[source]
Get k path vectors.
See: https://wiki.fysik.dtu.dk/ase/ase/dft/kpoints.html
- Parameters:
cell_vectors (Array) – the cell vectors.
path (str) – a string of the special points in the Brillouin zone.
num (int) – the number of kpoints to be sampled.
fractional (bool) – False. If True, the function will return
fractional coordinates. If false, it returns absolute coordinate
in 1/Bohr unit.
- Returns:
the absolute coordinates of the k points in Bhor.
- Return type:
np.array
