LocalOrbitCompositionCalculator#

class libcasm.clexmonte.LocalOrbitCompositionCalculator(
self: LocalOrbitCompositionCalculator,
local_orbits: collections.abc.Sequence[collections.abc.Sequence[collections.abc.Sequence[Cluster]]],
orbits_to_calculate: collections.abc.Sequence[SupportsInt | SupportsIndex],
combine_orbits: bool,
prim_nlist: PrimNeighborList,
supercell_nlist: SuperNeighborList,
supercell_index_converter: SiteIndexConverter,
composition_calculator: CompositionCalculator,
dof_values: ConfigDoFValues = None,
)#

Bases: pybind11_object

Calculate the composition on sites in local-cluster orbits.

LocalOrbitCompositionCalculator can be constructed independently, but are most conveniently obtained by specifying them in the system input file and accessing them using local_orbit_composition_calculators().

Special Methods

A call operator exists which is equivalent to LocalOrbitCompositionCalculator.value().

Constructor

Parameters:

  • local_orbits (list[list[list[Cluster]]]) – The local cluster orbits, where orbits[e][i][j] is the j-th cluster in the i-th orbit of equivalent clusters around the e-th equivalent phenomenal cluster. Can be obtained from libcasm.clexmonte.System.local_basis_set_cluster_info().

  • orbits_to_calculate (list[int]) – The indices (i, begin at 0) of the orbits to calculate. The indices will be sorted and duplicates will be removed.

  • combine_orbits (bool) – If True, calculate the composition of the union of sites in all the orbits_to_calculate. If False, calculate the composition for the set of sites in each orbit separately.

  • prim_nlist (PrimNeighborList) – The primitive neighbor list.

  • supercell_nlist (SuperNeighborList) – The supercell neighbor list.

  • supercell_index_converter (SiteIndexConverter) – The supercell index converter.

  • composition_calculator (CompositionCalculator) – The composition calculator.

  • dof_values (Optional[ConfigDoFValues]) – The DoF values of the configuration to calculate.

Methods

value(…)

Calculate the local orbit composition

Attributes

combine_orbits

Whether orbits are combined

local_orbits_sites

The sets of uniques sites used in the calculation

orbits_to_calculate

The orbits to calculate