zinq 0.5.1

Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity, simplicity, and modern system programming.

Zinq

Features · Compilation · Docs

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 the option for direct SCF.

• 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 FSSH, LZSH or MASH surface hopping algorithms.

Getting Zinq

Prebuilt Releases

You can download the latest binaries from the releases 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 section.

Compilation

Compiling Zinq is simple, running make will automatically download the Zig compiler to the project root and compile the Zinq binaries. The resulting executables are placed in the zig-out directory, organized by operating system and architecture. On Linux and Windows, most users will want the x86_64 binary, while on MacOS the aarch64 binary is usually appropriate. To verify the build, execute

./zig-out/<arch-os>/zinq

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

License

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