https://github.com/alexbuccheri/isdf_prototyping

Prototyping ISDF Implementations for 2-electron Integrals
https://github.com/alexbuccheri/isdf_prototyping

Last synced: about 1 month ago
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Prototyping ISDF Implementations for 2-electron Integrals

• Host: GitHub
• URL: https://github.com/alexbuccheri/isdf_prototyping
• Owner: AlexBuccheri
• Created: 2024-03-22T13:44:30.000Z (10 months ago)
• Default Branch: main
• Last Pushed: 2024-03-25T22:47:52.000Z (10 months ago)
• Last Synced: 2024-10-28T10:28:29.447Z (3 months ago)
• Language: Python
• Size: 26.4 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# ISDF Prototyping

This project is for prototyping algorithms associated with Inter Separable Density Fitting (ISDF), with the aim of

speeding up the evaluation of two-centre integrals $(ij|kl)$

## Algorithms

* [Weighted k-means clustering for finding interpolation points](src/isdf_prototyping/interpolation_points.py)

## Papers of Relevance

## Websites of Relevance

* [Basics of 2-electron integrals](http://vergil.chemistry.gatech.edu/notes/permsymm/permsymm.pdf)