LibintX

Python bindings for LibintX library [1] provide GPU-accelerated density-fitted Coulomb (J) matrix computations. The interface integrates with PySCF for basis and molecule construction.

Capabilities

  • Density-fitted Coulomb (J) matrix computation

  • Nuclear gradients

  • GPU acceleration (CUDA)

How to use

Important

The Python bindings are developed and maintained by Terra Quantum AG and are independent of the official LibintX library. Issues relating to the LibintX library itself should be reported to the LibintX project [1]

Quickstart

Basic usage of the LibintX Python bindings.

API reference

API reference for the LibintX Python bindings.