PySCF with Auto-differentiation

• Documentation

Installation

• To install the latest release, run:

pip install pyscfad

• To install the development version, run:

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

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

pyscfad depends on numpy, scipy, pyscf>=2.3.0, pyscfadlib>=0.1.4, jax>=0.4.14, and jaxlib>=0.4.14.

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)