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Generalised Born sym neighbours #1307
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Co-authored-by: Ben Hourahine <benjamin.hourahine@strath.ac.uk>
Use the symmetric neighbour list for the generalised Born solvent model (as that internally assumes symmetric neighbours). Note, seems invariant to permutation of atom order, but untested whether the results are numerically correct. Derives from the periodic hybrid functional branch, so will need to be rebased and merged after it becomes incorporated.
Only 750ee90 relates to the solvent changes. |
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Uses symmetric neighbour lists from #1223 so will need to be rebased on that branch once it is in turn ready for merging.