Getting started

Installation

The easiest way to install pyscfad is to install it via pip from PyPI.

pip install pyscfad

More sophisticated instructions for installation can be found in the Installation page.

Examples

The examples of using pyscfad can be found in the source. In addition, refer to the Tutorials page for more tutorials.

Note

For pyscfad with versions <= 0.1.4, one needs to configure pyscf in order to perform autodiff calculations. In the pyscf configure file ($HOME/.pyscf_conf.py), add

pyscfad = True

This will be no longer needed in later versions of pyscfad.