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Green/IntegralGeneration is a part of Green Software Toolkit and uses modified PySCF code to generate Ewald correction into Coulomb integrals.

Installation

Dependencies

Green/IntegralGeneration has the following required external dependencies

• HDF5 library version >= 1.10.2
• PySCF
• NumPy
• SciPy
• h5py

Installation of Python package

We provide pre-built binaries for major Linux distributions and recent MacOS version via pip. For installation using pip simply type pip install green-igen. If pre-built binaries can not be used, package will be built from sources.

Acknowledgements

This work is supported by National Science Foundation under the award OCA-2310582