MolStructSampling.jl

This is a package for

• evaluating the joint probability density value of molecular wavefunctions written in a basis of complex explicitly correlated Gaussians,
• drawing random samples using Metropolis–Hastings Monte Carlo
• and analyzing the resulting sample.

Please see our publication describing the research based on this package.

Installation:

• You need Julia. On Linux systems, installing it is as easy as downloading the .tar.gz file of the desired release, extracting it, and copying its contents to a location that is in your PATH (e.g. /usr/local/).
• Start the Julia REPL by typing julia in a terminal, then enter Pkg mode by pressing the ] key. Install MolStructSampling.jl by entering add https://github.com/LucasLang/MolStructSampling.jl.git.