TQ LibintX is an unofficial fork of the LibintX library maintained by Terra Quantum AG.
This repository includes Terra Quantum–specific changes while preserving the original upstream project and its license.
A Python PySCF-compatible module for the density-fitting J-engine is provided. See README.python.md for installation instructions and usage examples.
The original documentation:
LibintX is a library for accelerated evaluation of molecular integrals of many-body operators over Gaussian atomic orbitals. The primary purpose of LibintX is to enable efficient evaluation of 2-body operators in Gaussian AO integrals on accelerated architectures like the CUDA-capable graphical processing units (GPU). However, it can also be used on conventional/central processing units (CPUs).
Until version 1.0 this will remain EXPERIMENTAL code development; expect things to break and APIs to change. https://github.com/ValeevGroup/libintx/ is the public mirror of the private development repo. Don't make PRs against the public mirror; if you wish to collaborate send us a request.
- CMake
- A C++ compiler with support for the 2017 C++ standard (the list of compilers with partial or full support for C++17)
- CUDA toolkit, version 11 or higher (optional)
- configure:
cmake -S /path/to/libintx/top/source/dir -B /path/to/build/dir [-DLIBINTX_ENABLE_CUDA=ON] - build:
cmake --build /path/to/build/dir - test:
cd /path/to/build/dir && ctest
TBC
LibintX is developed by the Valeev Group at Virginia Tech.
LibintX is freely available under the terms of the LGPL v3+ licence. See the included LICENSE file for details. If you are interested in using LibintX under different licensing terms, please contact us.
See the enclosed LICENSE file.
Development of LibintX is made possible by the support provided by the Department of Energy Exascale Computing Project (NWChemEx subproject).