euphonic.util module

direction_changed(qpts, tolerance=5e-06)

Takes a N length list of q-points and returns an N - 2 length list of booleans indicating whether the direction has changed between each pair of q-points

is_gamma(qpt)

Determines whether the given point(s) are gamma points

Parameters:qpts ((3,) or (N, 3) float ndarray) – The q-point or q-points
Returns:isgamma – Whether the input q-points(s) are gamma points. Returns a scalar if only 1 q-point is provided
Return type:bool or (N,) bool ndarray
mp_grid(grid)

Returns the q-points on a MxNxL Monkhorst-Pack grid specified by grid

Parameters:grid ((3,) int ndarray) – Length 3 array specifying the number of points in each direction
Returns:qgrid – Q-points on an MP grid
Return type:(M*N*L, 3) float ndarray
get_all_origins(max_xyz, min_xyz=[0, 0, 0], step=1)

Given the max/min number of cells in each direction, get a list of all possible cell origins

Parameters:
  • max_xyz ((3,) int ndarray) – The number of cells to count to in each direction
  • min_xyz ((3,) int ndarray, optional) – The cell number to count from in each direction
  • step (integer, optional) – The step between cells
Returns:

origins – The cell origins
Return type:

(prod(max_xyz - min_xyz)/step, 3) int ndarray
get_qpoint_labels(crystal, qpts)

Gets q-points point labels (e.g. GAMMA, X, L) for the q-points at which the path through reciprocal space changes direction

Parameters:
  • crystal (Crystal) – The crystal to get high-symmetry labels for
  • qpts ((n_qpts, 3) float ndarray) – The q-points to get labels for
Returns:

x_tick_labels – Tick labels and the q-point indices that they apply to
Return type:

list (int, string) tuples or None