PySCF with Auto-differentiation

Installation

• To install the latest release, use the following command:

pip install pyscfad

• To install the development version, use the following command instead:

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

• Install dependencies manually

pip install numpy scipy h5py
pip install jax jaxlib jaxopt

# install pyscf
cd $HOME; git clone https://github.com/fishjojo/pyscf.git
cd pyscf; git checkout ad 
cd pyscf/lib; mkdir build 
cd build; cmake ..; make

export PYTHONPATH=$HOME/pyscf:$PYTHONPATH

Running examples

• Add the following lines to the PySCF configure file ($HOME/.pyscf_conf.py)

pyscfad = True
pyscf_numpy_backend = 'jax'
pyscf_scipy_linalg_backend = 'pyscfad'
pyscf_scipy_backend = 'jax'
# The followings are optional
pyscfad_scf_implicit_diff = True
pyscfad_ccsd_implicit_diff = True