uf3.forcefield.calculator.coefficients_by_interaction

coefficients_by_interaction(element_list: List, interactions_map: Dict[int, List[Tuple[str]]], partition_sizes: Collection[int], coefficients: List[numpy.ndarray]) → Dict[Tuple[str], numpy.ndarray]

Arrange flattened coefficients into dictionary based on interactions map and partition sizes.

Parameters

• element_list (list) –

• interactions_map (dict) – map of degree to list of interactions e.g. {2: [(‘Ne’, ‘Ne’), (‘Ne’, ‘Xe’), …]}

• partition_sizes (list) – number of coefficients per section.

• coefficients (list) – vector of joined, fit coefficients.

Returns

solutions (dict)