pyscfad 0.3.3

PySCF with autodiff

PySCF with Auto-differentiation

• Documentation

Installation

To install the latest release, choose the command matching your hardware:

Hardware	Installation
CPU	pip install pyscfad
NVIDIA GPU (CUDA 12)	pip install "pyscfad[cuda12]"
NVIDIA GPU (CUDA 13)	pip install "pyscfad[cuda13]"

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.

Supported platforms

Prebuilt wheels are published for the following platforms:

Platform	CPU	NVIDIA GPU
Linux, x86_64	yes	yes
Linux, aarch64	yes	yes
macOS, Apple silicon (arm64)	yes	n/a
macOS, Intel (x86_64)	no	n/a
Windows, x86_64	no	no
Windows WSL2, x86_64	yes	yes

On platforms without a prebuilt wheel, pyscfadlib can still be compiled from source (see the link above).

pyscfad depends on jax>=0.9.1,<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)