https://github.com/berquist/pyints

Tools for evaluating molecular integrals in Python.
https://github.com/berquist/pyints

integrals python-chemistry quantum-chemistry

Last synced: 5 months ago
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Tools for evaluating molecular integrals in Python.

• Host: GitHub
• URL: https://github.com/berquist/pyints
• Owner: berquist
• Created: 2015-04-30T22:54:26.000Z (about 11 years ago)
• Default Branch: master
• Last Pushed: 2018-07-21T20:30:43.000Z (almost 8 years ago)
• Last Synced: 2025-10-27T19:41:05.318Z (8 months ago)
• Topics: integrals, python-chemistry, quantum-chemistry
• Language: Python
• Homepage:
• Size: 272 KB
• Stars: 2
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

          
# pyints

The goal is to provide a unified interface for the evaluation of 1- and 2-electron integrals using the following packages:

* [DALTON](http://daltonprogram.org/) [in progress]

* [MolSSI/MIRP](https://molssi.github.io/MIRP/index.html) [TODO]

* [jjgoings/McMurchie-Davidson](https://github.com/jjgoings/McMurchie-Davidson/) [TODO]

* [berquist/obarasaika](https://github.com/berquist/obarasaika/) [TODO]

* [Psi4](http://psicode.org/) [TODO]

* [PyQuante](https://github.com/berquist/pyquante) [TODO]

* [pyquante2](https://github.com/rpmuller/pyquante2) [TODO]

* [pyscf](https://github.com/sunqm/pyscf/) [TODO]