An end-to-end differentiable Auxiliary Field Quantum Monte Carlo (AFQMC) code based on Jax.

The code can be installed as a package using pip:

  pip install .

For use on GPUs with CUDA, install as:

  pip install .[gpu]

Currently MPI is only used for CPU calculations. To install with MPI support, use:

  pip install .[mpi]

This code is interfaced with pyscf for molecular integral evaluation. The examples therefore require pyscf to be installed and can be run as:

  python hchain.py > hchain.out
  python nh3.py > nh3.out