https://github.com/tjira/zinq

Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity, simplicity, and modern system programming.
https://github.com/tjira/zinq

dirac-frenkel electronic-structure fewest-switches hartree-fock landau-zener mapping-approach quantum-dynamics surface-hopping variational-principle

Last synced: 3 months ago
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Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity, simplicity, and modern system programming.

• Host: GitHub
• URL: https://github.com/tjira/zinq
• Owner: tjira
• License: mit
• Created: 2025-08-27T05:59:21.000Z (10 months ago)
• Default Branch: master
• Last Pushed: 2026-02-06T13:54:09.000Z (4 months ago)
• Last Synced: 2026-02-06T19:37:49.826Z (4 months ago)
• Topics: dirac-frenkel, electronic-structure, fewest-switches, hartree-fock, landau-zener, mapping-approach, quantum-dynamics, surface-hopping, variational-principle
• Language: Zig
• Homepage: https://tjira.github.io/zinq/
• Size: 1.68 MB
• Stars: 0
• Watchers: 0
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
Zinq




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  Compilation

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A 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.

* **Electronic Structure Analysis**  

  Compute energy derivatives and harmonic vibrational frequencies across supported methods.

### Time-Dependent Quantum Mechanics

* **Quantum Dynamics**  

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

* **Dirac–Frenkel Variational Principle**  

  Propagate a parametrized wavefunction using the Dirac–Frenkel variational principle.

* **Surface Hopping**  

  Run nonadiabatic dynamics with various surface hopping algorithms.

## Getting Zinq

### Prebuilt Releases

You can download the latest binaries from the [releases](https://github.com/tjira/zinq/releases/latest) page. The releases are provided for Linux, Windows and MacOS with the common CPU architectures. All binaries are statically linked with no external runtime dependencies. For less common platforms, see the [compilation](#Compilation) section. The binaries can also be installed using `pip` from [PyPI](https://pypi.org/project/zinq).

### Compilation

Compiling Zinq is easy. Running `make` detects if a Zig compiler is available. If not, it automatically downloads the compiler to the project root and builds the binaries. The resulting executables are placed in the `zig-out/bin` directory. To verify the build, execute

```bash

./zig-out/bin/zinq

```

and check that the missing input message is displayed. If the message appears, the program is compiled correctly.

## Citation

If you use Zinq in your research, please cite the project on [Zenodo](https://doi.org/10.5281/zenodo.18386143) 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.

```bibtex

@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](LICENSE) for details.

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