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Implement algorithm for special periodic and a periodic systems #147

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PicoCentauri opened this issue Jan 22, 2025 · 1 comment
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enhancement New feature or request help wanted Extra attention is needed

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@PicoCentauri
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So far we have fast implementations for 3D periodic systems as well as $N^2$ scaling calculator for real space systems. We might want to consider including additional periodic cases and probably more important a faster real space algorithm that is better suited for large systems with free boundary conditions.

A couple of possible extensions:

Regarding the first two there is also a shorter introduction in the Appendix of the espresso docs.

@PicoCentauri PicoCentauri added enhancement New feature or request help wanted Extra attention is needed labels Jan 22, 2025
@tulga-rdn
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I'll be on it

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