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@fxcoudert fxcoudert commented May 6, 2024

I've been trying to think of ways to represent Coulombic interactions:

  • electrostatic potential
  • electrostatic field norm
  • electrostatic field as vector (giving out a tensor of $n \times n \times n \times 3$)

This is work-in-progress, I am documenting my first approach. I did not want to use a full Ewald method, so right now this is with Wolf summation, a pure pair-potential summation with no reciprocal-space term.

Not ready to merge at all, I'm just sharing it as I work on it… maybe you'll have ideas.

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