Quantum Monte Carlo

Here you will find a script for the exercise 2.3 of the book Monte Carlo Methods in Ab Initio Quantum Chemistry.

Installation

1. (Recommended) Create a virtual environment

virtualenv venv

or

virtualenv --python=python3 venv

Use the package manager pip to install the required packages.

pip install -r requirements.txt

Usage

At the scripts folder, first run metropolis.py and plot the result with plotting.py.

At metropolis.py, change the parameters at lines 275 - 277 to achieve better results.

n_steps = 10000 
ensemble_size = 1000
delta = 1e-5

Contributing

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

Please make sure to update tests as appropriate.

License

MIT