{"id":18579676,"url":"https://github.com/lukaswittmann/hartree-fock","last_synced_at":"2026-03-19T05:09:33.007Z","repository":{"id":168305446,"uuid":"444208624","full_name":"lukaswittmann/hartree-fock","owner":"lukaswittmann","description":"The Hartree-Fock algorithm, a method for approximating the wave function and energy of a quantum many-body system by assuming that the exact N-body wave function of the system can be adequately described by a single Slater determinant. The goal of this project is to implement the HF algorithm for the H2 molecule.","archived":false,"fork":false,"pushed_at":"2024-02-16T12:34:29.000Z","size":221,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-05-16T03:07:15.842Z","etag":null,"topics":["hartree-fock","mp2","quantum-chemistry","rhf","scf","uhf"],"latest_commit_sha":null,"homepage":"","language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/lukaswittmann.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"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}},"created_at":"2022-01-03T21:47:54.000Z","updated_at":"2024-02-09T13:53:43.000Z","dependencies_parsed_at":"2024-02-08T16:51:01.714Z","dependency_job_id":"7d258de4-0ee7-45bb-be2e-97d8dcaa5c9a","html_url":"https://github.com/lukaswittmann/hartree-fock","commit_stats":null,"previous_names":["lukaswittmann/hartree-fock"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/lukaswittmann/hartree-fock","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lukaswittmann%2Fhartree-fock","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lukaswittmann%2Fhartree-fock/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lukaswittmann%2Fhartree-fock/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lukaswittmann%2Fhartree-fock/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/lukaswittmann","download_url":"https://codeload.github.com/lukaswittmann/hartree-fock/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lukaswittmann%2Fhartree-fock/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":29816200,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-02-25T05:36:42.804Z","status":"ssl_error","status_checked_at":"2026-02-25T05:36:31.934Z","response_time":61,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"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":["hartree-fock","mp2","quantum-chemistry","rhf","scf","uhf"],"created_at":"2024-11-06T23:41:47.353Z","updated_at":"2026-02-25T09:36:29.756Z","avatar_url":"https://github.com/lukaswittmann.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"A simple implementation of the Hartree-Fock algorithm. STO-nG basis sets are used, which are generated from Slater exponents given in the input file.\nSome parts like the input reader and straightforward functions were taken from [marvinfriede](https://github.com/marvinfriede)'s [hartree-fock implementation](https://github.com/marvinfriede/hartree-fock).\nCurrently, the following algorithms are implemented:\n\n- RHF and UHF\n- RMP2\n- Numerical gradient\n- Charge density\n- Mulliken population analysis\n\nThis program was written in the context of teaching the Quantum Chemistry II course myself.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flukaswittmann%2Fhartree-fock","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Flukaswittmann%2Fhartree-fock","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flukaswittmann%2Fhartree-fock/lists"}