{"id":20795246,"url":"https://github.com/theochem/modelhamiltonian","last_synced_at":"2025-08-23T15:19:40.182Z","repository":{"id":42387839,"uuid":"345168866","full_name":"theochem/ModelHamiltonian","owner":"theochem","description":"Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.","archived":false,"fork":false,"pushed_at":"2025-08-20T14:58:28.000Z","size":17478,"stargazers_count":34,"open_issues_count":3,"forks_count":25,"subscribers_count":7,"default_branch":"main","last_synced_at":"2025-08-20T16:42:45.417Z","etag":null,"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"],"latest_commit_sha":null,"homepage":"https://modelh.qcdevs.org","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"lgpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/theochem.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE.md","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null}},"created_at":"2021-03-06T18:41:12.000Z","updated_at":"2025-08-20T14:58:31.000Z","dependencies_parsed_at":"2025-08-20T16:26:03.555Z","dependency_job_id":"ff84ee40-246b-41ea-8101-e5708ef194e5","html_url":"https://github.com/theochem/ModelHamiltonian","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/theochem/ModelHamiltonian","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FModelHamiltonian","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FModelHamiltonian/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FModelHamiltonian/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FModelHamiltonian/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/theochem","download_url":"https://codeload.github.com/theochem/ModelHamiltonian/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2FModelHamiltonian/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":271754354,"owners_count":24815185,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","status":"online","status_checked_at":"2025-08-23T02:00:09.327Z","response_time":69,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["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"],"created_at":"2024-11-17T16:20:35.681Z","updated_at":"2025-08-23T15:19:40.154Z","avatar_url":"https://github.com/theochem.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Model Hamiltonian\n\nThis 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).\n\n\n## Installation\n\n```\npython3 -m pip install .\n```\n\n### Subversions of the ModelHamiltonian\nTo install a specific subversion of the ModelHamiltonian, you can use the following command:\n- For the GPT subversion:\n\n```\npython3 -m pip install .[gpt]\n```\n- For the GUI subversion:\n\n```\npython3 -m pip install .[gui]\n```\n\n- For the TOML subversion:\n\n```\npython3 -m pip install .[toml]\n```\n\n## Coding Guidelines\n\nWe document our default QC-Devs guidelines in the [.github repository](https://github.com/theochem/.github/).\nWe particularly suggest you review:\n\n* [Contributing to QC-Devs](https://github.com/theochem/.github/blob/main/CONTRIBUTING.md)\n* [QC-Devs Code of Conduct](https://github.com/theochem/.github/blob/main/CODE_OF_CONDUCT.md)\n\nWe also recommend installing pre-commit hooks. That ensure certain basic coding\nstyle issues can be detected and fixed before submitting the pull request.\nTo set up these hooks, install [https://pre-commit.com/](https://pre-commit.com)\n(e.g. using `pip install --user pre-commit`) and run `pre-commit install`.\n\n## Citation\n\nIf you use this code, please cite the following [publication](https://doi.org/10.1063/5.0219015):\n\n```bibtex\n@article{10.1063/5.0219015,\n    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.},\n    title = {ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals},\n    journal = {The Journal of Chemical Physics},\n    volume = {161},\n    number = {13},\n    pages = {132503},\n    year = {2024},\n    month = {10},\n    issn = {0021-9606},\n    doi = {10.1063/5.0219015},\n    url = {https://doi.org/10.1063/5.0219015},\n    eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0219015/20195032/132503\\_1\\_5.0219015.pdf},\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fmodelhamiltonian","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fmodelhamiltonian","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fmodelhamiltonian/lists"}