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PyTorch-based Libcint Interface

PyTorch-based Libcint Interface#

Python Versions Release PyPI Apache-2.0 CI Documentation Status Coverage pre-commit.ci status

This package contains a PyTorch-based interface to the libcint high-performance integral library. The interface facilitates automatic differentiation with custom backward functions that call libcint’s C backend for derivative calculation.

It is based on PySCF’s lib directory. Modifications include

  • removal of unnecessary code

  • minor adaptation of build instructions (CMakeLists.txt)

The project was heavily inspired by diffqc/dqc and diffqc/dqclibs.

This interface was mainly written for the calculation of integrals within grimme-lab/dxtb.