Hirshfeld Analysis module for PySCF

2022-12-04

• Version 1.0

  • changed Hirshfeld to HirshfeldAnalysis from https://github.com/ajz34/vdw.git

    • This rearranges the API from functions like charges() to properties like H.result['charge_eff']

  • replaced single atom calculations with nrks

2022-02-17

• Version 0.3

  • fixed make_symmetric function to keep total spin constant

  • added comparison test to original Hirshfeld paper

• Version 0.2

  • implemented _dm_of function to replace make_rdm1(), but handle fractional occupancies correctly

  • changed _calc to use UKS by default, since hydrogen had a strange mo_occ shape with ROKS.

  • fixed charge() and integrate() functions to integrate charge densities, rather than electron densities

Install

There are two different options for installation:

• Install to python site-packages folder

pip install git+https://github.com/frobnitzem/hirshfeld

• Install in a custom folder for development

git clone https://github.com/frobnitzem/hirshfeld.git /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