KS Pies! Kohn-Sham Python Inversion Evaluation Software

This is a python based Kohn-Sham Inversion Evaluation Software package for use with pySCF.

It simplifies evaluating Kohn-Sham inversion potentials and densities for use in the quantum chemical technique Density Corrected Density Functional Theory (DC-DFT). In addition to documentation of the scientific code, this site includes information on installation, setup, use, and examples of use to equip quantum chemists and physicists with this useful toolkit. Please let us know if you have further questions, suggestions, or ideas.

Git Repository

https://github.com/ssnam92/KSPies

Contents:

• Modules
  • Wu and Yang
  • Zhao-Morrison-Parr
  • Utility Functions
• User guide
  • Installation
  • Prerequisites
  • Zhao-Morrison-Parr
  • Wu and Yang
  • Failures
• Examples
  • 1. Test Script
  • 2. Benzene
  • 3. Oxygen
  • 4. Regularized WY
  • 5. User Defined System
  • 6. Plot XC ZMP FA
  • 7. Plot XC WY PBE
  • 8. User Defined Potential Basis
• Installation
  • Pip install
  • Manual install
• KS-Pies in Use
• About and Contact
  • License
  • Authors
  • Acknowledgments
• Cite
  • BibTex
  • EndNote RIS

Indices and tables

• Index

• Module Index

• Search Page

Todo

• Need to get publication info.

• Need to update BibTex part.

• Need to update Endnote thing.

(The original entry is located in /home/skaclitz/dev/kspies/documentation/cite.rst, line 7.)

Todo

• Make IF statment for kspies_fort

(The original entry is located in /home/skaclitz/dev/kspies/kspies/util.py:docstring of util, line 26.)