{"id":13833100,"url":"https://github.com/gkclab/libdmet_preview","last_synced_at":"2025-07-09T20:31:11.262Z","repository":{"id":41960876,"uuid":"401166163","full_name":"gkclab/libdmet_preview","owner":"gkclab","description":"A library of density matrix embedding theory (DMET).","archived":false,"fork":false,"pushed_at":"2024-12-13T00:30:22.000Z","size":2239,"stargazers_count":32,"open_issues_count":3,"forks_count":18,"subscribers_count":3,"default_branch":"main","last_synced_at":"2024-12-13T01:24:13.376Z","etag":null,"topics":["ab-initio","condensed-matter-physics","density-matrix-embedding-theory","quantum-chemistry"],"latest_commit_sha":null,"homepage":"","language":"Python","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/gkclab.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}},"created_at":"2021-08-29T23:49:56.000Z","updated_at":"2024-12-13T00:30:28.000Z","dependencies_parsed_at":"2023-01-18T12:00:36.124Z","dependency_job_id":"4c7e762a-1e4f-4d9b-a360-ff5075b3ea84","html_url":"https://github.com/gkclab/libdmet_preview","commit_stats":null,"previous_names":[],"tags_count":1,"template":false,"template_full_name":null,"purl":"pkg:github/gkclab/libdmet_preview","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gkclab%2Flibdmet_preview","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gkclab%2Flibdmet_preview/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gkclab%2Flibdmet_preview/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gkclab%2Flibdmet_preview/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/gkclab","download_url":"https://codeload.github.com/gkclab/libdmet_preview/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gkclab%2Flibdmet_preview/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":264502645,"owners_count":23618663,"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":["ab-initio","condensed-matter-physics","density-matrix-embedding-theory","quantum-chemistry"],"created_at":"2024-08-04T11:00:39.383Z","updated_at":"2025-07-09T20:31:07.659Z","avatar_url":"https://github.com/gkclab.png","language":"Python","funding_links":[],"categories":["programs, MR"],"sub_categories":[],"readme":"libDMET\n===============================================\n![Build Status](https://github.com/zhcui/libdmet_solid/workflows/CI/badge.svg)\n[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)\n\nA library of density matrix embedding theory (DMET) for lattice models and realistic solids.\n\nInstallation\n------------\n\n* Prerequisites (will be automatically installed if not yet present.)\n    - [PySCF](https://github.com/pyscf/pyscf) 2.0 or higher.\n    - [numpy](https://numpy.org/doc/stable/index.html)\n    - [scipy](https://scipy.org/)\n    - [h5py](https://www.h5py.org/)\n\n\n* Just call\n```\npip install git+https://github.com/gkclab/libdmet_preview.git@main\n```\n* or clone the repository and execute in its main directory\n```\npip install .\n```\n\n* Extensions\n    - [Wannier90](https://github.com/wannier-developers/wannier90): optional, for wannier functions as local orbitals.\n\t- [Block2](https://github.com/block-hczhai/block2-preview.git): optional, for DMRG solver.\n\t- [Stackblock](https://github.com/sanshar/StackBlock): optional, for DMRG solver.\n\t- [Arrow](https://github.com/QMC-Cornell/shci/tree/master): optional, for SHCI solver.\n\nReference\n------------\n\nThe following papers should be cited in publications utilizing the libDMET program package:\n\nZhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan, Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems:\nDensity Matrix Embedding Theory, [J. Chem. Theory Comput. 2020, 16, 1, 119-129.](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00933)\n\nTianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan, Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems:\nDynamical Mean-Field Theory, [J. Chem. Theory Comput. 2020, 16, 1, 141-153.](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00934)\n\n\nIf you use the quantum chemistry formulation for superconductivity, please cite:\n\nZhi-Hao Cui, Junjie Yang, Johannes Tölle, Hong-Zhou Ye, Huanchen Zhai, Raehyun Kim, Xing Zhang, Lin Lin, Timothy C. Berkelbach, Garnet Kin-Lic Chan, Ab initio quantum many-body description of superconducting trends in the cuprates, [arXiv preprint arXiv:2306.16561](https://arxiv.org/abs/2306.16561)\n\n\nBug reports and feature requests\n--------------------------------\nPlease submit tickets on the issues page.\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgkclab%2Flibdmet_preview","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fgkclab%2Flibdmet_preview","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgkclab%2Flibdmet_preview/lists"}