{"id":13511164,"url":"https://github.com/DMFTwDFT-project/DMFTwDFT","last_synced_at":"2025-03-30T20:32:37.069Z","repository":{"id":216995047,"uuid":"238273917","full_name":"DMFTwDFT-project/DMFTwDFT","owner":"DMFTwDFT-project","description":"DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages","archived":false,"fork":false,"pushed_at":"2022-03-11T01:56:13.000Z","size":189757,"stargazers_count":51,"open_issues_count":5,"forks_count":15,"subscribers_count":2,"default_branch":"master","last_synced_at":"2024-11-01T13:33:57.630Z","etag":null,"topics":["dft","dmft","many-body-physics","materials-science"],"latest_commit_sha":null,"homepage":"","language":"Fortran","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/DMFTwDFT-project.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE.txt","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":"support_packages/impurity/README","governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2020-02-04T18:16:59.000Z","updated_at":"2024-08-14T14:03:58.000Z","dependencies_parsed_at":null,"dependency_job_id":"b6f23147-6a69-4fc2-bf6f-5c3279dfd716","html_url":"https://github.com/DMFTwDFT-project/DMFTwDFT","commit_stats":null,"previous_names":["dmftwdft-project/dmftwdft"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DMFTwDFT-project%2FDMFTwDFT","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DMFTwDFT-project%2FDMFTwDFT/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DMFTwDFT-project%2FDMFTwDFT/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DMFTwDFT-project%2FDMFTwDFT/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/DMFTwDFT-project","download_url":"https://codeload.github.com/DMFTwDFT-project/DMFTwDFT/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":246379366,"owners_count":20767694,"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","dmft","many-body-physics","materials-science"],"created_at":"2024-08-01T03:00:36.874Z","updated_at":"2025-03-30T20:32:37.057Z","avatar_url":"https://github.com/DMFTwDFT-project.png","language":"Fortran","funding_links":[],"categories":["Software","programs, MR"],"sub_categories":[],"readme":"DMFTwDFT \n=========\n\nDMFTwDFT is an open-source, user-friendly framework to calculate electronic, vibrational and elastic properties in strongly\ncorrelated materials (SCM) using beyond-DFT methods such as DFT+U, DFT+Hybrids and DFT+DMFT (Dynamical Mean Field Theory) with a variety of different DFT codes. Currently supports VASP, Siesta and Quantum Espresso.\n\n### Features \u003cbr /\u003e\n![](docs/images/welcome.jpg)\n\n### Workflow \u003cbr /\u003e\n![](docs/images/steps.png)\n\n\nInstallation and usage\n----------------------\n\nPlease refer to the documentation.\n\nhttps://dmftwdft-project.github.io/DMFTwDFT/\n\n**Quick Install:**\n\nCopy Makefile.in from the ``config`` directory for the desired compiler to the DMFTwDFT root directory and do:\n\n```bash\n python setup.py {gfortran, intel}\n```\n\nNote:\n\nFor gnu compilers, it is assumed that liblapack.a, libblas.a and gsl libraries are installed in the ``/usr/local/lib/`` directory. If not, modify ``LALIB`` and ``GSLLIB`` in Makefile.in to point to the correct location. Additionally, set compiler flags in ``FFLAGSEXTRA``.\n\nDevelopers\n-----------\n\nHyowon Park \u003cbr /\u003e\nAldo Romero \u003cbr /\u003e\nUthpala Herath \u003cbr /\u003e\nVijay Singh \u003cbr /\u003e\nBenny Wah \u003cbr /\u003e\nXingyu Liao \u003cbr /\u003e\n\nContributors\n------------\nKristjan Haule \u003cbr /\u003e\nChris Marianetti \u003cbr /\u003e\n\nHow to cite\n-----------\n\nIf you have used DMFTwDFT in your work, please cite:\n\n[10.1016/j.cpc.2020.107778](https://www.sciencedirect.com/science/article/abs/pii/S001046552030388X)\n\nBibTex:\n\n    @article{SINGH2021107778,\n    title = \"DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages\",\n    journal = \"Computer Physics Communications\",\n    volume = \"261\",\n    pages = \"107778\",\n    year = \"2021\",\n    issn = \"0010-4655\",\n    doi = \"https://doi.org/10.1016/j.cpc.2020.107778\",\n    url = \"http://www.sciencedirect.com/science/article/pii/S001046552030388X\",\n    author = \"Vijay Singh and Uthpala Herath and Benny Wah and Xingyu Liao and Aldo H. Romero and Hyowon Park\",\n    keywords = \"DFT, DMFT, Strongly correlated materials, Python, Condensed matter physics, Many-body physics\",\n    }\n\nThank you. \n\nMailing list\n-------------\nPlease post your questions on our forum.\n\nhttps://groups.google.com/d/forum/dmftwdft\n\nSupport packages\n----------------\nWe acknowledge the use of the following packages:\n\n-   [PyProcar](https://github.com/uthpalah/PyProcar)\u003cbr /\u003e\n\nUthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz, and Aldo H. Romero. \"PyProcar: A Python library for electronic structure pre/post-processing\". Computer Physics Communications 251 (2020): 107080.\n\n-   [PyChemia](https://github.com/MaterialsDiscovery/PyChemia)\n\n-   [Continuous time Quantum Monte Carlo (ctqmc)](http://hauleweb.rutgers.edu/tutorials/Tutorial0.html)\u003cbr\u003e\n\n  [1] Kristjan Haule, Phys. Rev. B 75, 155113 (2007).\n\nFree energy implementation :\n  [2] Kristjan Haule, Turan Birol, Phys. Rev. Lett. 115, 256402 (2015).\n\n-   [Wannier90](http://www.wannier.org/)\u003cbr\u003e\n    Wannier90 as a community code: new features and applications, G. Pizzi et al., J. Phys. Cond. Matt. 32, 165902 (2020) \n\n**Note:**\n\nUsers can download these external programs, as explained in the README file of each supported package folder (see folder DMFTwDFT-master/support-packages). For installation, we suggest users refer to this link: https://dmftwdft-project.github.io/DMFTwDFT/installation.html for more details. \nOR Users can run the python script \"setup.py\" which will automatically download and install the internal as well as external programs.\n\nPyProcar is used as a support package to find the wannier window of the correlated orbitals. It's not necessary to be installed for DMFTwDFT.\nPyChemia is required for the Python 3 version of the code which is still under development. \nFor the Python 2 version this is not required. \n\nChanges\n-------\nv1.2 Jan 13th, 2020 - Fixed bug with exponentially large numbers in UNI_mat.dat for SCF calculations. \u003cbr /\u003e\nv1.1 May 11th, 2020 - Added support for Quantum Espresso through Aiida. \u003cbr /\u003e\nv1.0 April 23, 2020 - Cleaned repository. Defaulted to Python 2.x version. \u003cbr /\u003e\nv0.3 November 25, 2019 - Added DMFT.py and postDMFT.py scripts \u003cbr /\u003e\nv0.2 July 10, 2019 - DMFTwDFT library version \u003cbr /\u003e\nv0.1 July 31, 2018 - Initial release (Command line version)\n\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FDMFTwDFT-project%2FDMFTwDFT","html_url":"https://awesome.ecosyste.ms/projects/github.com%2FDMFTwDFT-project%2FDMFTwDFT","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FDMFTwDFT-project%2FDMFTwDFT/lists"}