meshgrid_points#

libcasm.enumerate.meshgrid_points(
background: Configuration,
dof_space: DoFSpace,
xi: list[array_like],
skip_equivalents: bool = False,
abs_tol: float = 1e-05,
)[source]#

Generate points in a meshgrid

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.

  • xi (list[array_like]) – 1-D arrays, [x1, x2, …], representing the coordinates of a grid generated as if by np.meshgrid. x1 gives the coordinates along the first dof_space basis vector, x2 along the second dof_space vector, etc. There must be one array per dof_space basis vector.

  • 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:

eta (np.ndarray) – A point in the meshgrid.

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