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4 center integrals #24

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joshkamm opened this issue Jan 23, 2025 · 0 comments
Open
2 tasks

4 center integrals #24

joshkamm opened this issue Jan 23, 2025 · 0 comments
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@joshkamm
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joshkamm commented Jan 23, 2025

For Vaibhav use cases, we need these to be reasonably parallel and we need a good grid.

It's probably not that difficult to code but it will be tedious

  • Alex and Vaibhav talk about the theory of the theory of the integrals
  • After some thinking, come back and talk to Paul about their thoughts

The 4 center integrals are a major bottleneck because they need a larger grid size and there are the most of them. If we can reduce the grid size requirement that would make a major performance impact on the code. If not, we will want to focus more on parallelization to improve the performance.

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