Skip to content

4 center integrals #24

@joshkamm

Description

@joshkamm

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.

Metadata

Metadata

Labels

No labels
No labels

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions