ppmil
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Project description
Pure Python Molecular Integral Library (PPMIL)
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:
- Overlap integrals
- Kinetic integrals
- Nuclear integrals
- Dipole integrals
- Two-electron integrals
And also the following geometric derivatives:
- Overlap derivatives
- Kinetic derivatives
- Nuclear derivatives
- Two-electron integrals
Documentation
Detailed documentation can be found at https://ppmil.imc-tue.nl.
Project details
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Provenance
The following attestation bundles were made for ppmil-0.3.0-py3-none-any.whl:
Publisher:
build_pypi.yml on ifilot/ppmil
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https://in-toto.io/Statement/v1 -
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Permalink:
ifilot/ppmil@891b5b06819674eb54c225790acb51e8d75f7b5d -
Branch / Tag:
refs/tags/v0.3.0 - Owner: https://github.com/ifilot
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public
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Publication workflow:
build_pypi.yml@891b5b06819674eb54c225790acb51e8d75f7b5d -
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