Machine learning for full configuration interaction

(c) 2018 Dhabih V. Chulhai

A collection of Python scripts used to generate CASCI training data, and run a simple kernel ridge regression (KRR) machine learning (ML) algorithm to predict full CI properties.

Requirements

• Python 2.7
• Cython
• PySCF 1.4 or higher
• Numpy 1.8.0 or higher
• Scipy 0.10 or higher
• Pickle
• progressbar

Instal

Run:

python setup.py build_ext --inplace