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theochem / ModelHamiltonian

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
https://modelh.qcdevs.org
GNU Lesser General Public License v3.0
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chatgpt electronegativity-equalization extended-hubbard fcidump heisenberg-model hubbard-model huckel-method ising-model lattice-model model-hamiltonians pariser-parr-pople-model quantum-chemistry richardson-gaudin-model tju-model

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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.

Installation

python3 -m pip install .

Subversions of the ModelHamiltonian

To install a specific subversion of the ModelHamiltonian, you can use the following command:

python3 -m pip install .[gpt]
python3 -m pip install .[gui]
python3 -m pip install .[toml]

Coding Guidelines

We document our default QC-Devs guidelines in the .github repository. We particularly suggest you review:

We also recommend installing pre-commit hooks. That ensure certain basic coding style issues can be detected and fixed before submitting the pull request. To set up these hooks, install https://pre-commit.com/ (e.g. using pip install --user pre-commit) and run pre-commit install.