Metadata-Version: 2.4
Name: zinq
Version: 0.8.0
Summary: Lightweight Python engine for electronic structure and quantum dynamics.
Author-email: Tomáš Jíra <tom.jira@gmail.com>
License-Expression: MIT
Project-URL: Homepage, https://github.com/tjira/zinq
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: pydantic
Requires-Dist: matplotlib
Requires-Dist: pytest
Requires-Dist: sympy
Dynamic: license-file

<h1 align="center">Zinq</h1>

<h4 align="center">
  <a href="#features">Features</a>
  ·
  <a href="https://tjira.github.io/zinq/">Docs</a>
</h4>

<p align="center">
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    <br>
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    </a>
    <br>
</p>

<p align="center">
Lightweight Python engine for electronic structure and quantum dynamics.
</p>

## 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 Density Functional Theory**  
  Calculate excitation energies and transition properties with time-dependent density functional theory.

* **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

## 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.

---

<p align="left">
    <a href="https://github.com/tjira/zinq">
        <img src="https://img.shields.io/badge/main-github-black?logo=github&style=for-the-badge"/>
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    <a href="https://gitlab.com/tojira/zinq">
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