Zinq

Features · Citation · Docs



Lightweight Zig framework for electronic structure theory, quantum chemistry, and mathematical algorithms. Written from scratch, it favors simple design and transparent implementation while relying on efficient algorithms.

Features

Zinq provides tools for both time-independent and time-dependent quantum mechanical simulations.

Time-Independent Quantum Mechanics

  • Integrals over Gaussian Basis Functions
    Compute integrals over Gaussian basis functions from .xyz geometries and basis files.

  • Hartree–Fock Methods
    Perform restricted or generalized Hartree-Fock calculation with DIIS accelerator.

  • Post-Hartree–Fock Methods
    Use variety of selected perturbative or variational post-Hartree–Fock methods.

  • Density Functional Theory
    Use variety of exchange-correlation functionals for density functional theory calculations.

Time-Dependent Quantum Mechanics

  • Quantum Dynamics
    Simulate wavepacket dynamics in arbitrary dimensions and across multiple electronic states.

  • Surface Hopping
    Run nonadiabatic dynamics with various surface hopping algorithms.

  • Ehrenfest Dynamics
    Perform mean-field nonadiabatic simulations with continuous electronic-nuclear coupling.

Citation

If you use Zinq in your research, please cite the project on Zenodo using the following general BibTeX entry. If you are referring to a specific version, please visit the Zenodo page and download the corresponding citation there.

@software{ZinqJira2026,
    author    = {Tomáš Jíra},
    title     = {tjira/zinq},
    year      = 2026,
    publisher = {Zenodo},
    doi       = {10.5281/zenodo.18386143},
    url       = {https://doi.org/10.5281/zenodo.18386143},
}

License

This project is licensed under the MIT License. See LICENSE for details.

Project links

Data verified by PyPI on Jul 20, 2026
Data provided by the project maintainers, verified at the time the release was uploaded to PyPI.

Key dates

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  • Released:
Newer release available (0.10.0)

1 maintainer

PyPI data
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Avatar for tjira from gravatar.com tjira

Credits

Author: Tomáš Jíra

GitHub Statistics

Data verified by PyPI on Jul 20, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License expression

MIT
View SPDX License List

Requires

Python >=3.8

Tags

electronic-structure quantum-dynamics

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0.10.0

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