https://github.com/theochem/modelhamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
https://github.com/theochem/modelhamiltonian
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
Last synced: 14 days ago
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Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
- Host: GitHub
- URL: https://github.com/theochem/modelhamiltonian
- Owner: theochem
- License: lgpl-3.0
- Created: 2021-03-06T18:41:12.000Z (about 4 years ago)
- Default Branch: main
- Last Pushed: 2025-04-07T21:55:33.000Z (about 1 month ago)
- Last Synced: 2025-04-07T22:33:53.485Z (about 1 month ago)
- Topics: 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
- Language: Python
- Homepage: https://modelh.qcdevs.org
- Size: 16.4 MB
- Stars: 34
- Watchers: 7
- Forks: 25
- Open Issues: 7
-
Metadata Files:
- Readme: README.md
- License: LICENSE.md
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README
# 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. You can learn more about ModelHamiltonian on its [web site](https://modelh.qcdevs.org/intro.html).
## Installation
```
python3 -m pip install .
```
### Subversions of the ModelHamiltonian
To install a specific subversion of the ModelHamiltonian, you can use the following command:
- For the GPT subversion:
```
python3 -m pip install .[gpt]
```
- For the GUI subversion:
```
python3 -m pip install .[gui]
```
- For the TOML subversion:
```
python3 -m pip install .[toml]
```
## Coding Guidelines
We document our default QC-Devs guidelines in the [.github repository](https://github.com/theochem/.github/).
We particularly suggest you review:
* [Contributing to QC-Devs](https://github.com/theochem/.github/blob/main/CONTRIBUTING.md)
* [QC-Devs Code of Conduct](https://github.com/theochem/.github/blob/main/CODE_OF_CONDUCT.md)
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/](https://pre-commit.com)
(e.g. using `pip install --user pre-commit`) and run `pre-commit install`.
## Citation
If you use this code, please cite the following [publication](https://doi.org/10.1063/5.0219015):
```bibtex
@article{10.1063/5.0219015,
author = {Chuiko, Valerii and Richards, Addison D. S. and Sánchez-Díaz, Gabriela and Martínez-González, Marco and Sanchez, Wesley and B. Da Rosa, Giovanni and Richer, Michelle and Zhao, Yilin and Adams, William and Johnson, Paul A. and Heidar-Zadeh, Farnaz and Ayers, Paul W.},
title = {ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals},
journal = {The Journal of Chemical Physics},
volume = {161},
number = {13},
pages = {132503},
year = {2024},
month = {10},
issn = {0021-9606},
doi = {10.1063/5.0219015},
url = {https://doi.org/10.1063/5.0219015},
eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0219015/20195032/132503\_1\_5.0219015.pdf},
}
```