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Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

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Model Hamiltonian

This utility generates 1- and 2-electron integrals corresponding to various model Hamiltonians. The basic input is some indication of connectivity, either explicitly or as a lattice. One then specifies the Hamiltonian of interest. The output are 1- and 2-electron integrals in a format convenient for use in other (external) software packages. Notably, these integrals can be transformed into FCIDUMP format using IOData.

🛠️ This module is currently under development; major API changes are expected soon!

Installation

python3 -m pip install -e .

Building Sphinx-Doc

python3 -m pip install --user sphinx-rtd-theme
cd docs && make html

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Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

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  • Python 100.0%