qimpy.lattice.Kpath

class Kpath(*, process_grid, lattice, dk=0.0, points=None, checkpoint_in=(None, ''))

Path of k-points traversing Brillouin zone. Typically used only for band structure calculations.

Parameters:

__init__(*, process_grid, lattice, dk=0.0, points=None, checkpoint_in=(None, ''))

Initialize k-path with spacing dk connecting points.

Parameters:

lattice (Lattice) – Lattice specification for converting k-points from reciprocal fractional coordinates (input) to Cartesian for determining path lengths.
dk (float) – [Input file] Maximum distance between adjacent points on k-path. (Units: \(a_0^{-1}\).)
points (list | None) – [Input file] List of special k-points [kx, ky, kz, label] along path. Each point should contain three fractional coordinates (float) and optionally a string label for this point for use in band structure plots.
process_grid (ProcessGrid)
checkpoint_in (CheckpointPath)

Return type:

None

Methods

`__init__`	Initialize k-path with spacing dk connecting points.
`add_child`	Construct child object self.`attr_name` of type cls.
`add_child_one_of`	Invoke add_child on one of several child options in args.
`save_checkpoint`	Save self and all children in hierarchy to cp_path.

Attributes

`labels`	Special k-point indices and corresponding labels
`k_length`	Cumulative k-path length till each k
`comm`	Communicator for k-point division
`k`	Array of k-points (N x 3)
`wk`	Integration weights for each k (adds to 1)
`division`	Division of k-points across comm
`child_names`	Names of attributes with child objects.
`variant_name`	Version of children having variants (if any)