<tt>PyQMC</tt>: An all-Python real-space quantum Monte Carlo module in <tt>PySCF</tt>
William A. Wheeler, Shivesh Pathak, Kevin G. Kleiner, Shunyue Yuan, J. N. B. Rodrigues, Cooper Lorsung, Kittithat Krongchon, Yueqing Chang, Yiqing Zhou, Brian Busemeyer, Kiel T. Williams, Alexander R. Muñoz, Chun Yu Chow, Lucas K. Wagner
Abstract
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions.