kspies 0.2.0

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

KSPies

Kohn-Sham Python-based inversion Evaluation Software

Documentaiton: https://ssnam92.github.io/KSPies/index.html DOI for Code: https://doi.org/10.25351/V3.KS-PIES.2020

This package simplifies evaluating Kohn-Sham inversion potentials and densities for use in the quantum chemistry. 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.

Installation

• Prerequisites

  • Python 3.6 or higher
  • Numpy 1.8.0 or higher
  • Scipy 1.4.1 or higher
  • PySCF 1.6.6 or higher
  • LAPACK(for Fortran)

• Code Ocean Our code is uploaded in the Code Ocean for verification without dependencies (Link:TODO)

• Installation Using pip:

    pip install kspies
  

  Note this does not downloads compiled Fortran binary directly. User may compile kspies/kspies_fort.f90 to utilize much faster subroutine for wy and util. Example compile command ins introduced in kspies/compile.sh