irreducible_wedge_points#

libcasm.enumerate.irreducible_wedge_points(
background: Configuration,
dof_space: DoFSpace,
irreducible_wedge: list[SubWedge],
stop: float,
num: int,
trim_corners: bool = True,
skip_equivalents: bool = False,
abs_tol: float = 1e-05,
)[source]#

Generate points in the irreducible wedge

Parameters:

  • background (casmconfig.Configuration) – The background configuration on which enumeration takes place.

  • dof_space (casmclex.DoFSpace) – Specifies the DoF being enumerated and the basis of the DoFSpace are the axes on which the meshgrid is constructed and enumeration takes place. For local DoF, the dof_space supercell must tile the background supercell. Not supported for dof_space.dof_key == "occ", which raises.

  • irreducible_wedge (list[SubWedge]) – The irreducible wedge, from a VectorSpaceSymReport calculated using casmconfig.dof_space_analysis() of background.

  • stop (float) –

    The ending value of the sequence of grid points along each wedge edge vector. The same value is used along each edge vector. Must be positive.

    The start value is 0.0, unless the corresponding vector has a symmetric multiplicity of 1, in which case the start value is -stop. This treats cases such as \(e_1\) strain for which positive and negative values are symmetrically distinct.

  • num (int) –

    Number of grid points to generate along each wedge edge vector, using numpy.linspace. The origin and stop value are included in the sequence. Must be positive.

    If the corresponding vector has symmetric multiplicity of 1, then num*2-1 is used along that vector to include positive and negative coordinates while keeping the same spacing.

  • trim_corners (bool = True) – If True, skip grid points that lie outside the ellipsoid inscribed within the extrema of the grid.

  • skip_equivalents (bool = False) – If True, skip symmetrically equivalent points, using the symmetry of the background configuration.

  • abs_tol (float = TOL) – The absolute tolerance used for checking equivalence.

Yields:

(subwedge_index, eta) (Tuple[int, np.ndarray]) –

subwedge_index: int

The index of the current SubWedge in the irreducible wedge.

eta: np.ndarray

A point in the irreducible wedge, as coordinates with respect to dof_space.basis.