MultiLocalClusterExpansion#

class libcasm.clexulator.MultiLocalClusterExpansion(
self: MultiLocalClusterExpansion,
supercell_neighbor_list: SuperNeighborList,
clexulator: LocalClexulator,
coefficients: collections.abc.Sequence[SparseCoefficients],
config_dof_values: ConfigDoFValues,
)#

Bases: pybind11_object

A local cluster expansion calculator

MultiLocalClusterExpansion is similar to LocalClusterExpansion, but includes multiple SparseCoefficients. When multiple local cluster expansions use the same basis set, it can be used to simplify evaluating them all with a single evaluation of the basis functions.

Construct a MultiLocalClusterExpansion

Parameters:

  • supercell_neighbor_list (SuperNeighborList) – The SuperNeighborList for the supercell consistent with config_dof_values.

  • clexulator (LocalClexulator) – The LocalClexulator used to evaluate basis functions

  • coefficients (list[SparseCoefficients]) – Cluster expansions coefficients used to evaluate the cluster expansion. Internal LocalCorrelations calculators are set to only evaluate the cluster basis functions corresponding to at least one non-zero coefficient.

  • config_dof_values (ConfigDoFValues) – Configuration degree of freedom (DoF) values input to the basis functions. The MultiLocalClusterExpansion instance stores a pointer to the underlying data, which must have a lifetime as long as MultiLocalClusterExpansion is used to calculate with its data.

Methods

coefficients(…)

The SparseCoefficients used internally to calculate the i-th cluster expansion values, as a reference.

correlations(…)

The LocalCorrelations used internally to calculate correlations, as a reference.

required_update_neighborhood(…)

The coordinates of sites (relative to the origin unit cell) where a change in DoF values requires a local cluster expansions's values to be re-calculated.

set(…)

Set the ConfigDoFValues instance LocalClusterExpansion uses to calculate the local cluster expansion value.

size(…)

The number of local cluster expansions calculated.

value(…)

Calculate the local cluster expansion value