repESP.charge_util module

Utility functions for working with partial charges

average(charges: List[repESP.charges.Charge], equivalence: repESP.equivalence.Equivalence) → List[repESP.charges.Charge][source]

Average values of charges on chemically equivalent atoms

This is sometimes called “a posteriori” averaging, especially when referring to charges fitted to the ESP, where this method contrasts with “equivalencing”.

Parameters:
  • charges (List[Charge]) – The charges to be averaged.
  • equivalence (Equivalence) – Information about the chemical equivalence of atoms (symmetry-related and fast-exchanging atoms).
Returns:

The list of averaged charges.
Return type:

List[Charge]