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Investigate usage of half neighbor list #239

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M-R-Schaefer opened this issue Mar 6, 2024 · 0 comments
Closed

Investigate usage of half neighbor list #239

M-R-Schaefer opened this issue Mar 6, 2024 · 0 comments

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@M-R-Schaefer
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We actually don't need the full NL (both ij, ji) until we call segment sum in the Gaussian moments. We can potentially save on a bunch of computation if we calculate the distances and basis only once.
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@M-R-Schaefer