AsymmetricUnitSiteIterator#

class libcasm.clexmonte.site_iterators.AsymmetricUnitSiteIterator(
asym: int | list[int],
occ_location: OccLocation | None = None,
calculator: MonteCalculator | None = None,
)[source]#

Bases: object

Yield SiteInfo for the sites in one or more asymmetric units

..rubric:: Constructor

Parameters:

  • asym (Union[int, list[int]]) – One or more asymmetric unit indices.

  • occ_location (Optional[monte_events.OccLocation] = None) – The occupant location list. One and only one of occ_location and calculator must not be None.

  • calculator (Optional[MonteCalculator] = None) – A MonteCalculator which will be used to obtain an occupant location list from calculator.state_data when requested. One and only one of occ_location and calculator must not be None.

Methods

Attributes

asym

Asymmetric unit indices.

occ_location

The occupant location list.

calculator

The MonteCalculator used to obtain the occupant location list.