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mbarbry / nao

Numerical atomic orbital based methods

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Numerical atomic orbital module for PySCF

2021-02-27

  • Version 0.1

Install

  • Install to python site-package folder
pip install https://github.com/pyscf/nao
  • Install in a custom folder for development
git clone https://github.com/pyscf/nao /home/abc/local/path

# Set pyscf extended module path
echo 'export PYSCF_EXT_PATH=/home/abc/local/path:$PYSCF_EXT_PATH' >> ~/.bashrc

You can find more details of extended modules in the document extension modules

About

Numerical atomic orbital based methods

License:Apache License 2.0

Languages

Language:Python 50.2%Language:Fortran 47.0%Language:Jupyter Notebook 1.8%Language:Cuda 0.5%Language:CMake 0.2%Language:Shell 0.1%Language:C 0.1%Language:VBA 0.0%