fix: Correct tabulated energies and forces when applying internal scaling factors

disorderedmaterials / dissolve

Structure refinement software for total scattering data

GNU General Public License v3.0

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fix: Correct tabulated energies and forces when applying internal scaling factors #1908

Closed trisyoungs closed 2 weeks ago

trisyoungs commented 1 month ago

Represents "Part 4" in the PairPotential refactoring work.

This PR addresses a bug in the energy and force calculation routines where scaling an intramolecular PairPotential interaction was only correct if the electrostatic and short-range scaling factors were identical.