{"id":23635373,"url":"https://github.com/0382/hartreefock.jl","last_synced_at":"2025-09-12T13:46:07.950Z","repository":{"id":118757806,"uuid":"325240805","full_name":"0382/HartreeFock.jl","owner":"0382","description":"A Hartree-Fock calculation demo for quantum chemistry","archived":false,"fork":false,"pushed_at":"2020-12-29T13:21:14.000Z","size":15,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-09-09T19:45:42.543Z","etag":null,"topics":["hartree-fock","julia","quantum-chemistry"],"latest_commit_sha":null,"homepage":"","language":"Julia","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/0382.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","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":"2020-12-29T09:15:00.000Z","updated_at":"2020-12-29T13:21:16.000Z","dependencies_parsed_at":null,"dependency_job_id":"31259003-de74-4e47-8884-3a4cafac285d","html_url":"https://github.com/0382/HartreeFock.jl","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/0382/HartreeFock.jl","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/0382%2FHartreeFock.jl","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/0382%2FHartreeFock.jl/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/0382%2FHartreeFock.jl/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/0382%2FHartreeFock.jl/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/0382","download_url":"https://codeload.github.com/0382/HartreeFock.jl/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/0382%2FHartreeFock.jl/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":274823174,"owners_count":25356643,"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":"2025-09-12T02:00:09.324Z","response_time":60,"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":["hartree-fock","julia","quantum-chemistry"],"created_at":"2024-12-28T05:34:11.576Z","updated_at":"2025-09-12T13:46:07.935Z","avatar_url":"https://github.com/0382.png","language":"Julia","funding_links":[],"categories":[],"sub_categories":[],"readme":"# HartreeFock.jl\n\nA Hartree-Fock calculation demo for quantum chemistry.\n\n## Install\n\nYou should install `boost, eigen3, libint2` first. Take Ubuntu for example\n```bash\nsudo apt install libboost-dev libeigen3-dev libint2-dev\n```\n\nThen install this package with `Pkg`\n```julia\nusing Pkg\nPkg.add(\"https://github.com/0382/HartreeFock.jl.git\")\nPkg.build(\"HartreeFock\")\n```\n\n## Example\n\nHere is a example to calculate H2O molecule energy\n```julia\nfunction H2O(r::Real, θ::Real)\n    r = r / a0\n    Molecule(\"H2O\",\n        [\n            Atom(\"O\", vec3(0, 0, 0)),\n            Atom(\"H\", vec3(r*cosd(θ/2),  r*sind(θ/2), 0)),\n            Atom(\"H\", vec3(r*cosd(θ/2), -r*sind(θ/2), 0))\n        ]\n    )\nend\n\nprintln(hartree_fock(H2O(0.99, 105)))\n```\n\nFor more examples, please see test folder.","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2F0382%2Fhartreefock.jl","html_url":"https://awesome.ecosyste.ms/projects/github.com%2F0382%2Fhartreefock.jl","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2F0382%2Fhartreefock.jl/lists"}