{"id":17360812,"url":"https://github.com/certik/hfsolver","last_synced_at":"2025-04-15T00:31:30.040Z","repository":{"id":4601461,"uuid":"5744453","full_name":"certik/hfsolver","owner":"certik","description":"Hartree Fock solver","archived":false,"fork":false,"pushed_at":"2018-04-01T00:52:07.000Z","size":22358,"stargazers_count":26,"open_issues_count":2,"forks_count":5,"subscribers_count":5,"default_branch":"master","last_synced_at":"2025-03-28T12:37:45.261Z","etag":null,"topics":["density-functional-theory","electronic-structure","fortran","hartree-fock"],"latest_commit_sha":null,"homepage":null,"language":"Jupyter Notebook","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/certik.png","metadata":{"files":{"readme":"README.rst","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}},"created_at":"2012-09-10T03:30:59.000Z","updated_at":"2023-12-01T06:59:48.000Z","dependencies_parsed_at":"2022-09-08T16:02:47.224Z","dependency_job_id":null,"html_url":"https://github.com/certik/hfsolver","commit_stats":null,"previous_names":[],"tags_count":1,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/certik%2Fhfsolver","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/certik%2Fhfsolver/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/certik%2Fhfsolver/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/certik%2Fhfsolver/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/certik","download_url":"https://codeload.github.com/certik/hfsolver/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248984266,"owners_count":21193716,"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","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":["density-functional-theory","electronic-structure","fortran","hartree-fock"],"created_at":"2024-10-15T19:28:25.826Z","updated_at":"2025-04-15T00:31:29.036Z","avatar_url":"https://github.com/certik.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"Atomic and Molecular Solver\n===========================\n\n``hfsolver`` is a quantum chemistry solver. Features:\n\n* Roothaan-Hartree-Fock equations for closed shell molecules\n* radial Roothaan-Hartree-Fock equations for closed shell atoms\n* second-order single particle many body Green's function (total energy,\n  ionization potentials and electron affinities)\n* many body perturbation theory (MBPT), order 2, 3 and 4\n* Debye screening of electron-nucleus and electron-electron interactions\n\nBases:\n\n* finite element (FE), Slater Type Orbitals (STO) and Gaussian Type Orbitals\n  (GTO) basis for atoms\n\n* GTO for molecules. It can use `Libint \u003chttp://sourceforge.net/p/libint\u003e`_ for\n  two-particle integrals or the built-in code based on\n  `PyQuante \u003chttp://pyquante.sourceforge.net/\u003e`_.\n\nHow to build\n------------\n\nOnly cmake, Lapack and gfortran is needed::\n\n    cmake .\n    make\n\nAdditional features can be turned on in ``CMakeCache.txt`` or on the command\nline. See the ``CMakeLists.txt`` for available options.\n\n.. image:: https://travis-ci.org/certik/hfsolver.png?branch=master\n    :target: https://travis-ci.org/certik/hfsolver\n\nLicense\n-------\n\nAll code is BSD licensed, except for files taken from other projects (some use\na BSD license, some do not). See the\n`LICENSE \u003chttps://github.com/certik/hfsolver/blob/master/LICENSE\u003e`_ file for\nmore information.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcertik%2Fhfsolver","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fcertik%2Fhfsolver","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcertik%2Fhfsolver/lists"}