https://github.com/berquist/obarasaika
Obara-Saika molecular integral code sandbox.
Science Score: 13.0%
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○CITATION.cff file
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○codemeta.json file
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✓DOI references
Found 3 DOI reference(s) in README -
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○Scientific vocabulary similarity
Low similarity (5.9%) to scientific vocabulary
Keywords
integrals
python-chemistry
quantum-chemistry
Last synced: 6 months ago
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Repository
Obara-Saika molecular integral code sandbox.
Basic Info
Statistics
- Stars: 0
- Watchers: 1
- Forks: 1
- Open Issues: 0
- Releases: 0
Fork of bast/obara-saika
Topics
integrals
python-chemistry
quantum-chemistry
Created over 11 years ago
· Last pushed over 4 years ago
Metadata Files
Readme
License
README.md
Obara-Saika
Obara-Saika molecular integral code sandbox.
This is a terribly slow but in principle open-ended recursive implementation of the Obara-Saika algorithm using Python.
It may be useful for educational purposes or to generate and/or test a more efficient code.
The computed integrals are not normalized.
Licensed under BSD-3.
Originally forked from here with many thanks for providing the building blocks.
Dependencies
- Python (tested 2.7, 3.6)
mpmath- For testing, either nose or pytest should work; check the Makefile.
Owner
- Name: Eric Berquist
- Login: berquist
- Kind: user
- Location: Boston, MA
- Company: Sandia National Laboratories
- Repositories: 403
- Profile: https://github.com/berquist
full-stack quantum chemist