kspies 0.1.0

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(optional for wy and essential for util.eval_vh)

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

• Installation Using pip:

    pip install kspies
  

  Note this downloads compiled Fortran binary directly (compiled on x86_64 system) and this may not work properly depending on your system. If so, re-compile kspies/kspies_fort.f90 with f2py. (See kspies/compile.sh for compile command) Or you can download directly from our git. If you download our source and if the source file wy.py is in /pylibs/kspies/wy.py, please set PYTHONPATH as

    export PYTHONPATH="/pylibs:$PYTHONPATH"