PyTorch-based Libcint Interface

PyTorch-based Libcint Interface#

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This package contains a PyTorch-based interface to the libcint high-performance integral library (check version here <https://github.com/tad-mctc/libcint/blob/dxtb/README.rst>`__). 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

  • only the driver for two-centre integral matrices (GTOint2c) and its helpers are kept

  • a new CMake build that compiles the libcint submodule directly and suffixes all libraries with _tad

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.