README.md

waveflow

A boundary-conditioned normalizing flows for electronic structures, and more!

Authors: Luca Thiede and Chong Sun (Email: [email protected])

Getting started

Create a new conda environment (default name waveflow) by

conda env create -f environment.yml

Then activate the conda environment by

conda activate waveflow

Installing

In the same path containing README.md, type

pip install -e .

Running waveflow

We provide two examples in the example/ directory, where run_benchmark.py showcases the normalizing flows and run_vqmc.py examplifies square-normalizing flows applied to a one-dimensional hellium-like system.