pythtb.Lattice.nn_k_shell

Lattice.nn_k_shell(nks, n_shell, report=False)

Generates shells of k-points around the \(\Gamma\) point.

Added in version 2.0.0.

Returns array of vectors connecting the origin to nearest neighboring k-points in the mesh. The functions works only for full k-meshes, i.e., when the number of k-points is specified along all periodic directions.

Parameters:

nkstuple of int

Number of k-points along each periodic direction. Length must be dim_k.

n_shellint

Number of nearest neighbor shells to include.

reportbool

If True, prints a summary of the k-shell.

Returns:

k_shelllist[np.ndarray[float]]

List of \(\mathbf{b}\) vectors in inverse units of lattice vectors connecting nearest neighbor k-mesh points. Length is n_shell.

idx_shelllist[np.ndarray[int]]

Each entry is an array of integer shifts that takes a k-point index in the mesh to its nearest neighbors. Length is n_shell.