https://github.com/ifilot/ppmil

Pure Python Molecular Integral Library
https://github.com/ifilot/ppmil

Last synced: 5 months ago
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Pure Python Molecular Integral Library

• Host: GitHub
• URL: https://github.com/ifilot/ppmil
• Owner: ifilot
• License: gpl-3.0
• Created: 2023-05-27T19:12:48.000Z (about 3 years ago)
• Default Branch: master
• Last Pushed: 2025-12-29T11:41:32.000Z (6 months ago)
• Last Synced: 2026-01-01T11:37:50.380Z (6 months ago)
• Language: Python
• Homepage: https://ifilot.github.io/ppmil/
• Size: 5.26 MB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
# Pure Python Molecular Integral Library (PPMIL)

[![PyPI](https://github.com/ifilot/ppmil/actions/workflows/build_pypi.yml/badge.svg)](https://github.com/ifilot/ppmil/actions/workflows/build_pypi.yml)

[![PyPI](https://img.shields.io/pypi/v/ppmil?style=flat-square)](https://pypi.org/project/ppmil/)

[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)

## Documentation

Detailed documentation can be found at https://ifilot.github.io/ppmil/.

## Purpose

Evaluate molecular integrals purely in Python, without the need of any

compiled libraries.

## Progress

Note that this project is still under development. Currently, the following

molecular integrals are implemented:

- [x] Overlap integrals

- [x] Kinetic integrals

- [x] Nuclear integrals

- [x] Dipole integrals

- [x] Two-electron integrals

And also the following geometric derivatives:

- [x] Overlap derivatives

- [x] Kinetic derivatives

- [x] Nuclear derivatives

- [x] Two-electron integrals