uf3.regression.least_squares.postprocess_coefficients_2b

postprocess_coefficients_2b(coefficients, core_hardness=2.0, min_core=2.0, min_slope=0.1, rounding_factor=3, smooth_cutoff=False, in_place=False)

Postprocess 2B coefficients to enforce repulsive core.

Parameters

• coefficients (np.ndarray) – vector of 2B coefficients.

• core_hardness (float) – power base factor for hard-core correction.

• min_core (float) – minimum energy barrier at the lower-bound (eV).

• min_slope (float) – minimum core slope at peak (eV).

• rounding_factor (float) – decimal for rounding in extrema search.

• smooth_cutoff (bool) – whether to fix the last two coefficients to zero, forcing the second derivative to be zero at the upper bound.

• in_place (bool) – whether to modify in-place or make a copy.

Returns

new vector of coefficients.

Return type

coefficients (np.ndarray)