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QuAcK v1.0

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@github-actions github-actions released this 12 Nov 14:14
· 20 commits to master since this release
v1.0
3293dc1

QuAcK 1.0 is the first stable source release of the electronic-structure research and prototyping package.

Highlights

  • The method inventory covers restricted, unrestricted, and generalized Hartree–Fock reference paths and their available correlation and response methods.
  • The canonical RHF driver includes single-shot GW–Parquet and standalone FTDA and FRPA. If you used the older Parquet/Faddeev input records, start from the v1.0 templates and follow the migration guidance in the Faddeev guide.
  • PyDuck uses PySCF for molecular integrals. The quickstart walks through H₂ RHF, single-shot GW, and FTDA, plus water ionization with single-shot GW.

Quickstart · Faddeev guide · Changelog

Contributors

Thank you to Pierre-Francois Loos, Anthony Scemama, Enzo Monino, Antoine Marie, Abdallah Ammar, Mauricio Rodriguez-Mayorga, and Loris Burth.

Install and cite

git clone --branch v1.0 https://github.com/pfloos/QuAcK.git

Cite version 1.0 when using this release and cite the relevant method papers for method-specific results. The source is distributed under GPL v3 or later.

Citation metadata · License · Changes since 0.9

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