https://github.com/awhite862/wick

Symbolic manipulation of operator strings for quantum chemistry
https://github.com/awhite862/wick

Last synced: 3 months ago
JSON representation

Symbolic manipulation of operator strings for quantum chemistry

• Host: GitHub
• URL: https://github.com/awhite862/wick
• Owner: awhite862
• License: mit
• Created: 2019-06-21T00:21:33.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2023-01-10T02:53:49.000Z (almost 2 years ago)
• Last Synced: 2024-06-29T13:32:21.209Z (5 months ago)
• Language: Python
• Size: 172 KB
• Stars: 15
• Watchers: 2
• Forks: 11
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
# WICK

Symbolic manipulation of operator strings for quantum chemistry appliciations

[![Tests](https://github.com/awhite862/wick/workflows/Tests/badge.svg)](https://github.com/awhite862/wick/actions/workflows/python-package.yml)

[![codecov](https://codecov.io/gh/awhite862/wick/branch/master/graph/badge.svg)](https://codecov.io/gh/awhite862/wick)

[![GitHub license](https://img.shields.io/badge/license-MIT-blue.svg)](https://raw.githubusercontent.com/awhite862/wick/master/LICENSE)

## Features

WICK is a pure python library for applying Wick's theorem, manipulating, and simplifying arbitrary strings of second-quantized operators.

Some features include:

  - Fermion and Boson operators

  - LaTeX output

  - Numpy einsum output

## Examples

see the [examples](../master/examples)

## Tests

The provided tests should guarantee that all covered code is internally consistent.

The tests can be run as follows:

  - Individually from the `wick/tests` subdirectory

  - All at once by running `python test_suites.py` from `wick/tests`

  - All at once by running `python test.py`

The shell scripts in the [examples](../master/examples)

directory can be run to compare output text to the expected results in the

`examples/*.out` files. These results have been checked by hand against the known

equations.