https://github.com/januseriksen/decodense

decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations
https://github.com/januseriksen/decodense

Last synced: about 2 months ago
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decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations

• Host: GitHub
• URL: https://github.com/januseriksen/decodense
• Owner: januseriksen
• License: mit
• Created: 2019-06-03T14:37:48.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2024-06-07T11:17:21.000Z (4 months ago)
• Last Synced: 2024-06-29T12:34:00.553Z (3 months ago)
• Language: Python
• Homepage:
• Size: 39.3 MB
• Stars: 10
• Watchers: 2
• Forks: 4
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# decodense

Decompose mean-field (HF/KS-DFT) results in terms of either atom- or bond-wise contributions to a molecular ground state energy or dipole moment.

To install, please type:

``pip install -e .``

Prerequisites:

``PySCF, opt_einsum``

The repository consists of the following directories:

``decodense``: Source code

``examples``: Examples