DeePKS-kit is a program to generate accurate energy functionals for quantum chemistry systems (in connection with PySCF) and periodic systems (in connection with ABACUS), for both perturbative scheme (DeePHF) and self-consistent scheme (DeePKS).
This documentation will currently focus on running DeePKS-kit for periodic systems, i.e., in connection with ABACUS. For molecular systems, we refer the users to DeePKS-kit documentation on GitHub.
The project DeePKS-kit is licensed under GNU LGPLv3.0. If you use this code in any future publications, please cite Yixiao Chen, Linfeng Zhang, Han Wang, and Weinan E. “DeePKS-kit: a package for developing machine learning-based chemically accurate energy and density functional models.” arXiv:2012.14615v2.
- Getting Started
- Label preperation
- Input files preperation
- Important outputs explanation
- Running ABACUS with DeePKS model