Zinq
Features · Citation · Docs
Lightweight Zig framework for electronic structure theory, quantum chemistry, and mathematical algorithms. Written from scratch, it favors simple design 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 1- and 2-electron integrals and geometric derivative integrals. -
Hartree–Fock Methods
Perform restricted or generalized Hartree–Fock calculations with DIIS acceleration. -
Density Functional Theory
Evaluate Kohn–Sham DFT using LDA, GGA, meta-GGA, and hybrid functionals on molecular grids. -
Post-Hartree–Fock Methods
Perform arbitrary-order Møller–Plesset perturbation theory and arbitrary-excitation CI. -
Nuclear Derivatives & Vibrational Analysis
Compute analytic or numerical gradients, numerical Hessians, and harmonic vibrational frequencies. -
Molecular Geometry Optimization
Optimize molecular structures using BFGS quasi-Newton and steepest descent algorithms. -
Population Analysis & Bond Orders
Calculate Mulliken and Löwdin populations, and Mayer and Wiberg bond orders.
Time-Dependent Quantum Mechanics
-
Quantum Wavepacket Dynamics
Simulate multidimensional wavepacket dynamics using split-operator FFT propagation. -
Trajectory Surface Hopping
Run nonadiabatic dynamics using fewest switches (FSSH) and Landau–Zener algorithms. -
Ehrenfest Dynamics
Perform mean-field nonadiabatic simulations with continuous electronic-nuclear coupling. -
Classical Molecular Dynamics
Propagate trajectories with thermostats and sample Maxwell–Boltzmann or Wigner ensembles.
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.
1 maintainer
Metadata
1 maintainer
Release files for zinq 0.12.1
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Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| zinq-0.12.1-py3-none-win_arm64.whl | Python 3 | none | Windows ARM64 | Details |
| zinq-0.12.1-py3-none-win_amd64.whl | Python 3 | none | Windows x86-64 | Details |
| zinq-0.12.1-py3-none-manylinux_2_17_x86_64.whl | Python 3 | none | Linux glibc 2.17+ x86-64 | Details |
| zinq-0.12.1-py3-none-manylinux_2_17_aarch64.whl | Python 3 | none | Linux glibc 2.17+ ARM64 | Details |
| zinq-0.12.1-py3-none-macosx_11_0_x86_64.whl | Python 3 | none | macOS 11.0+ x86-64 | Details |
| zinq-0.12.1-py3-none-macosx_11_0_arm64.whl | Python 3 | none | macOS 11.0+ ARM64 | Details |
Total release size: 201.1 MB
Release files / zinq-0.12.1-py3-none-win_arm64.whl
| Download URL | zinq-0.12.1-py3-none-win_arm64.whl |
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| Size | 23.4 MB |
| Tags | Python 3 Windows ARM64 |
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| Tags | Python 3 Windows x86-64 |
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