- To install the latest release, run:
pip install pyscfad
- To install the development version, run:
pip install git+https://github.com/fishjojo/pyscfad.git
pyscfad depends on pyscf==2.3.0.
Other dependencies include
numpy>=1.17, scipy<1.12, h5py,
pyscfadlib,
jax>=0.3.25 and jaxlib>=0.3.25.
- In order to perform AD calculations, the following lines need to be added to the PySCF configure file ($HOME/.pyscf_conf.py)
pyscfad = True
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)
