PyQInt
Purpose
PyQInt is a Python-based, teaching-oriented implementation of the Hartree-Fock method, designed to make the inner workings of electronic structure theory accessible and transparent. It provides a clear, readable interface to fundamental components such as molecular integrals over Gaussian basis functions, SCF procedures (with DIIS acceleration), orbital localization, and geometry optimization.
What sets PyQInt apart is its educational design philosophy: all matrices, intermediate results, and algorithmic steps are exposed—allowing students, educators, and developers to inspect, understand, and experiment with every part of the computation. Whether you are learning how Hartree-Fock works, developing your own extensions, or teaching a course in computational chemistry, PyQInt offers a hands-on, exploratory platform.
For students interested in the theoretical foundations and algorithmic implementation of Hartree–Fock, we recommend the open-access textbook Elements of Electronic Structure Theory.
Documentation
PyQInt comes with detailed documentation and examples, which can be found at https://ifilot.github.io/pyqint/.
Citation
If you use PyQInt in your work, please cite the JOSE publication:
Filot, I. A. W. (2025). PyQInt: A Teaching-Oriented Hartree–Fock Implementation in Python. Journal of Open Source Education, 8(94), 286. https://doi.org/10.21105/jose.00286
@article{Filot2025,
doi = {10.21105/jose.00286},
url = {https://doi.org/10.21105/jose.00286},
year = {2025},
publisher = {The Open Journal},
volume = {8},
number = {94},
pages = {286},
author = {Filot, I. A. W.},
title = {PyQInt: A Teaching-Oriented Hartree–Fock Implementation in Python},
journal = {Journal of Open Source Education}
}
Features
The following molecular integrals are supported by PyQInt
- Overlap integral
- Kinetic integral
- Dipole integral
- Nuclear integral
- Two-electron repulsion integral
as well as the following geometric derivatives
- Overlap integral
- Kinetic integral
- Nuclear integral
- Two-electron repulsion integral
PyQInt offers additional features such as
- Performing restricted Hartree-Fock calculations using DIIS
- Population and bonding analysis methods, including:
- Mulliken and Löwdin atomic charge analysis
- Molecular Orbital Hamilton Population (MOHP)
- Molecular Orbital Overlap Population (MOOP)
- Molecular Orbital Bond Index (MOBI)
- Construction of localized orbitals using the Foster-Boys method
- Geometry optimization using the Conjugate Gradient algorithm
- Visualization of molecular orbitals
All routines are (automatically) tested and verified against several open-source as well as commercial programs that use cartesian Gaussian orbitals. Nevertheless, if you spot any mistake, please kindly open an issue in this Github repository.
In the image below, the (canonical) molecular orbitals as found using a restricted Hartree-Fock calculation for the CO molecule are shown.
Community guidelines
- Contributions to PyQInt are always welcome and appreciated. Before doing so, please first read the CONTRIBUTING guide.
- For reporting issues or problems with the software, you are kindly invited to to open a new issue with the bug label.
- If you seek support in using PyQInt, please open an issue with the question label.
- If you wish to contact the developers, please send an e-mail to ivo@ivofilot.nl.
License
Unless otherwise stated, all code in this repository is provided under the GNU General Public License version 3.
1 maintainer
Metadata
1 maintainer
Release files for pyqint 1.5.0
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Source distribution (sdist)
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