{"id":13629764,"url":"https://github.com/ifilot/dftcxx","last_synced_at":"2026-02-15T00:15:03.686Z","repository":{"id":46173987,"uuid":"94246023","full_name":"ifilot/dftcxx","owner":"ifilot","description":"C++ based DFT program for educational purposes","archived":false,"fork":false,"pushed_at":"2023-05-02T11:12:58.000Z","size":198,"stargazers_count":53,"open_issues_count":0,"forks_count":9,"subscribers_count":6,"default_branch":"master","last_synced_at":"2024-08-01T22:44:30.226Z","etag":null,"topics":["dft","electron-density","quantum-chemistry"],"latest_commit_sha":null,"homepage":null,"language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/ifilot.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}},"created_at":"2017-06-13T18:42:46.000Z","updated_at":"2024-07-18T16:06:20.000Z","dependencies_parsed_at":"2022-09-08T18:10:16.723Z","dependency_job_id":"2e8954e1-b0e3-4f64-9dc2-a054e5e23b2d","html_url":"https://github.com/ifilot/dftcxx","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/ifilot%2Fdftcxx","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ifilot%2Fdftcxx/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ifilot%2Fdftcxx/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ifilot%2Fdftcxx/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ifilot","download_url":"https://codeload.github.com/ifilot/dftcxx/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":223751492,"owners_count":17196650,"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":["dft","electron-density","quantum-chemistry"],"created_at":"2024-08-01T22:01:18.615Z","updated_at":"2026-02-15T00:15:03.649Z","avatar_url":"https://github.com/ifilot.png","language":"C++","funding_links":[],"categories":["C++"],"sub_categories":[],"readme":"# DFTCXX\n\n[![Build](https://github.com/ifilot/dftcxx/actions/workflows/build.yml/badge.svg)](https://github.com/ifilot/dftcxx/actions/workflows/build.yml)\n\nDFTCXX calculates the electronic structure of simple molecules within the\nframework of Density Functional Theory (DFT) at the LDA level of theory. It is\nmainly written for educational purposes. The source code has been documented\n(i.e. commented) relatively extensively to provide students the opportunity to\nread and understand the algorithm.\n\n\u003e [!TIP]  \n\u003e  * Want to know more about electronic structure calculations? Have a look at my\n\u003e    [free lecture book](https://ifilot.pages.tue.nl/elements-of-electronic-structure-theory/).\n\u003e  * Interested in a Python-based Density Functional Theory code? Have a look at [PyDFT](https://github.com/ifilot/pydft)\n\n## Compilation\n\nDFTCXX depends on a couple of libraries, which are normally directly available by your favorite package manager.\n\n* [Boost](https://www.boost.org/)\n* [TCLAP](https://tclap.sourceforge.net/)\n* [Eigen3](https://eigen.tuxfamily.org/index.php?title=Main_Page)\n* [libPNG](http://www.libpng.org/pub/png/libpng.html)\n\nTo ensure you have the right packages on a (Debian-type) of operating system,\nyou can run the following\n\n```\nsudo apt install build-essential cmake libboost-all-dev pkg-config libeigen3-dev \\\nlibpng-dev libtclap-dev\n```\n\nTo compile the program:\n```\nmkdir build\ncd build\ncmake ../src\nmake -j9\n```\n\n## Execution\n```\n./dftcxx -i ../molecules/h2.in\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fifilot%2Fdftcxx","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fifilot%2Fdftcxx","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fifilot%2Fdftcxx/lists"}