uf3.forcefield.calculator.construct_pair_potentials¶
- construct_pair_potentials(coefficient_sets: Dict[Tuple[str], numpy.ndarray], bspline_config: uf3.representation.bspline.BSplineBasis) Dict[Tuple[str], scipy.interpolate._bsplines.BSpline][source]¶
Construct BSpline basis functions from coefficients and bspline.BSplineBasis handler.
- Parameters
coefficient_sets (dict) – map of pair tuple to coefficient vector.
bspline_config (bspline.BSplineBasis) –
- Returns
map of pair tuple to interpolate.BSpline
- Return type
potentials (dict)