This is the repo of corresponding code for the manuscript:
Chen, Y., Zhang, L., E, W. & Car, R. (2022). Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems. arXiv preprint arXiv:2211.10824.
You will need to use python and install jax, flax, optax, pyscf, ml-collections and tensorboardX to run the code.
The hafqmc folder contains all the code and can be used directly as a package. Just make sure to add it to your PYTHONPATH.
The examples folder contains several examples that is shown in the manuscript. They can be directly run by something like python run.py. Note the run_fprestart.py will require you to run a optimization first and rename the checkpoint.pkl to oldstates.pkl.