PySCF with Auto-differentiation

• Documentation

Installation

• To install the latest release, run:

pip install pyscfad

• To install the CUDA compatible version, run:

pip install pyscfad[cuda12]

• To install the development version, run:

pip install git+https://github.com/fishjojo/pyscfad.git

The dependent C/C++ library pyscfadlib can be compiled from source following the instruction here.

pyscfad depends on jax>=0.7.1,<0.11, pyscfadlib>=0.3, pyscf>=2.3, and pyscf-properties.

Citing PySCFAD

The following paper should be cited in publications utilizing the PySCFAD program package:

Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond, X. Zhang, G. K.-L. Chan, J. Chem. Phys., 157, 204801 (2022)