PySCF with autodiff
Project description
PySCF with Auto-differentiation
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)
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