sisl
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maxR overlapping orbitals or in its own radius
Maybe there could be two categories, an "overlaps" for the overlap situation, and a "neighborhood" where R then should be specified? I think this would cover the relevant use cases.
Originally posted by @jonaslb in https://github.com/zerothi/sisl/pull/218#issuecomment-628836410
The problem is that maxR
is currently used as a fixed radius of interaction. However, orbitals that overlaps interact and thus it would be more natural to use maxR * 2
(if they have the same maxR) to calculation interactions.