species_frac#

CompositionCalculator.species_frac(
self: CompositionCalculator,
occupation: numpy.ndarray[numpy.int32[m, 1]],
sublattice_index: int | None = None,
) → numpy.ndarray[numpy.float64[m, 1]]#

Composition as species fraction, with [Va] = 0.0

Parameters:

  • occupation (numpy.ndarray[numpy.int64[m, 1]]) – The site occupation values, as indices into the allowed occupants on the corresponding basis site.

  • sublattice_index (Optional[int] = None) – If not None, returns the composition on the specified sublattice in range [0, n_sublattice).

Returns:

species_frac – Composition as species fraction, with [Va] = 0.0.

Return type:

numpy.ndarray[numpy.float64[n_components, 1]]