pyRISM

A Python implementation of the RISM equations

Currently Implemented Features

XRISM and DRISM for neat liquids and solute-solvent systems

Potentials

Lennard-Jones Potential
Coulomb Potential
Long-Range Coulomb Potential

Closures

Hyper-Netted Chain (HNC)
Percus-Yevick (PY)
Kovalenko-Hirata (KH)
Partial Series Expansion (PSE-n)

Command-line Usage

Pass the input file as an argument to rism_ctrl.py

python rism_ctrl.py INPUT.toml <True/False [OPTIONAL, default=False]> <Temp [OPTIONAL]>

The second argument allows you to define whether pyRISM outputs the correlation functions to files. The third argument allows you to override the temperature set in the .toml file. Example input files are provided in pyrism\data with references in pyrism\data\README.md

Future Work

Gillan's method