{"id":13833106,"url":"https://github.com/SinaMostafanejad/OpenRDM","last_synced_at":"2025-07-09T20:31:14.490Z","repository":{"id":90780799,"uuid":"203827559","full_name":"SinaMostafanejad/OpenRDM","owner":"SinaMostafanejad","description":"An open-source library for reduced-density matrix-based analysis and 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MR"],"sub_categories":[],"readme":"## Note: \nThanks to the support of **Prof. Eugene DePrince III** and **Dr. Rain Li**, \nthe **OpenRDM** package for density-driven pair-density functional theory is now available \nin Q-Chem 6.0 as a part of [v2RDM-CASSCF module](https://manual.q-chem.com/latest/sec_v2rdm.html).\n*The OpenRDM package is archived in April 1, 2023.*\n\n\u003cbr\u003e\n\u003cp align=\"center\"\u003e\n\u003cimg src=\"OpenRDM.png\" object-fit: contain'/\u003e \n\u003cbr\u003e\n\u003c/p\u003e\n\n\u003ctable align=\"center\"\u003e\n  \u003ctr\u003e\n     \u003cth align=\"left\"\u003eCI/CD\u003c/th\u003e\n     \u003cth align=\"left\"\u003e\n        \u003ca href=\"https://ci.appveyor.com/project/SinaMostafanejad/openrdm\"\u003e\u003cimg alt=\"AppVeyor\" src=\"https://ci.appveyor.com/api/projects/status/67t0souy2fhoc7l5?svg=true\"\u003e\u003c/a\u003e\n     \u003c/th\u003e\n  \u003c/tr\u003e\n  \u003ctr\u003e\n    \u003cth align=\"left\"\u003eCode Coverage and Quality\u003c/th\u003e\n    \u003cth align=\"left\"\u003e\n      \u003ca href=\"https://codecov.io/gh/SinaMostafanejad/OpenRDM\"\u003e\n\u003cimg alt=\"CodeCoverage\" src=\"https://codecov.io/gh/SinaMostafanejad/OpenRDM/branch/master/graph/badge.svg\" /\u003e\n      \u003c/a\u003e\n      \u003ca href=\"https://lgtm.com/projects/g/SinaMostafanejad/OpenRDM/context:cpp\"\u003e\u003cimg alt=\"Language grade: C/C++\"       src=\"https://img.shields.io/lgtm/grade/cpp/g/SinaMostafanejad/OpenRDM.svg?logo=lgtm\u0026logoWidth=18\"/\u003e\u003c/a\u003e \n\u003ca href=\"https://www.codefactor.io/repository/github/sinamostafanejad/openrdm\"\u003e\u003cimg src=\"https://www.codefactor.io/repository/github/sinamostafanejad/openrdm/badge\" alt=\"CodeFactor\" /\u003e\u003c/a\u003e\n     \u003c/th\u003e\n  \u003c/tr\u003e\n  \u003ctr\u003e\n    \u003cth align=\"left\"\u003eTechnical Support\u003c/th\u003e\n    \u003cth align=\"left\"\u003e\n      \u003ca href=\"https://join.slack.com/t/openrdm/shared_invite/zt-er638tpi-2MZLGxi161sQSNC7YnO8lg\"\u003e\u003cimg alt=\"Slack Link\" src=\"https://img.shields.io/badge/Chat on-Slack-blue?style=flat\u0026logo=slack\"\u003e\u003c/a\u003e\n    \u003c/th\u003e\n  \u003c/tr\u003e\n  \u003ctr\u003e\n    \u003cth align=\"left\"\u003eFoundation\u003c/th\u003e\n    \u003cth align=\"left\"\u003e\n      \u003ca href=\"https://opensource.org/licenses/BSD-3-Clause\"\u003e\u003cimg alt=\"GitHub license\" src=\"https://img.shields.io/badge/license-BSD--3-blueviolet\"\u003e\u003c/a\u003e\n      \u003ca href=\"https://www.linuxfoundation.org/\"\u003e\u003cimg alt=\"GitHub license\" src=\"https://img.shields.io/badge/Platforms-Linux-blue\"\u003e\u003c/a\u003e\n    \u003c/th\u003e\n  \u003c/tr\u003e\n\u003c/table\u003e\n\n\n# OpenRDM\n\nAn open-source library for reduced-density matrix-based analysis and computation.\n\n## OVERVIEW\n\n\u003cb\u003eOpenRDM\u003c/b\u003e is a standalone quantum chemistry software that adopts multiconfigurational pair-density functional theory (MCPDFT) to provide an accurate and efficient description of static and dynamical correlation effects in strongly-correlated systems.\n\nIts plugin to the Psi4 quantum chemistry program package can be found \u003ca href=\"https://github.com/edeprince3/RDMinoles\"\u003ehere\u003c/a\u003e.\n\nPlease refer to the \u003ca href=\"https://sinamostafanejad.github.io/OpenRDM/index.html\"\u003edocumentation\u003c/a\u003e for further details about \u003cb\u003eOpenRDM\u003c/b\u003e.\n\u003c!-- Both translated and fully-translated versions of Slater and Vosko-Wilk-Nusair random-phase approximation expression III (SVWN3), Perdew-Burke-Ernzerhof (PBE), revised PBE (revPBE), Becke88 exchange and one-parameter correlation functional (BOP) and Becke and Lee-Yang-Parr (BLYP) on-top pair-density exchange-correlation functionals are available at the moment. In addition, the global-, double- and range-separated hybrid multi-configurational OTPDs such as wPBE and LRC-wPBE have also been implemented. However, this part of the project also is under the ongoing developement.\n\nIn summary, RDM-INOLES:\n\n* can provide an interface with any (multiconfigurational) method that is able to provide 1-electron and 2-electron RDMs.\n* hosts the variational 2-RDM driven complete active-space self-consistent field (v2RDM-CASSCF) as the reference method [2] by default\n* can generate a .wfn file for further analysis of the wavefunction based on the quantum theory of atoms in molecules (QTAIMs)\n* uses the reference total density and on-top pair-density (OTPD) functions as the input to build the so-called OTPD exchange-correlation (XC) functionals [1]\n* features a double-hybrid MCPDFT method that is based on the linearly-scaled one-parameter double-hybrid (LS1DH) of Toulouse et al. described in Ref [3]\n* will include E. Valeev's universal perturbative explicitly correlated basis-set incompleteness correction [4]\n* will provide and support both scaled and unscaled densities in MCPDFT\n--\u003e\n\n## INSTALLATION\n\nThe installation procedure is detailed in the [documentation](https://sinamostafanejad.github.io/OpenRDM/howtouse.html).\n\nFor user's convenience, we have placed a configure script in project's root directory; Feel free to change its contents to address your needs.\n\n## KNOWN ISSUES\n\nIf you have any problems working with \u003cb\u003eOpenRDM\u003c/b\u003e software, please take a glance at the [Known Issues](https://sinamostafanejad.github.io/OpenRDM/issues.html) page of the [documentation](https://sinamostafanejad.github.io/OpenRDM/index.html).\n\nYou can report bugs or request new features by opening issues and submitting pull requests. Feel free to contact the author for any feedbacks or suggestions.\n\n## HOW TO CITE US\n\nWe appreciate your time for using \u003cb\u003eOpenRDM\u003c/b\u003e and do our best to keep the program up-to-date. Your support through citing the following manuscripts helps us to add more exciting features to \u003cb\u003eOpenRDM\u003c/b\u003e and improve its performance in its future releases.\n\n[1] [M. Mostafanejad and A. E. DePrince III, J. Chem. Theory Comput. 15, 290-302 (2019). \"Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods\"](https://pubs.acs.org/doi/10.1021/acs.jctc.8b00988)\n\n[2] [M. Mostafanejad, M. D. Liebenthal, and A. E. DePrince III J. Chem. Theory Comput. 16, 2274-2283 (2020). \"Global hybrid multiconfiguration pair-density functional theory\"](https://doi.org/10.1021/acs.jctc.9b01178)\n\n[3] [J. W. Mullinax, L. N. Koulias, E. Maradzike, M. Mostafanejad, E. Epifanovsky, G. Gidofalvi, and A. E. DePrince III, J. Chem. Theory Comput. 15, 6164-6178 (2019). \"Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory\"](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00768)\n\n[4] [J. Fosso-Tande, T.-S. Nguyen, G. Gidofalvi, and A. E. DePrince III, J. Chem. Theory Comput., 12, 2260-2271 (2016). \"Large-scale variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods\"](https://pubs.acs.org/doi/10.1021/acs.jctc.6b00190)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FSinaMostafanejad%2FOpenRDM","html_url":"https://awesome.ecosyste.ms/projects/github.com%2FSinaMostafanejad%2FOpenRDM","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FSinaMostafanejad%2FOpenRDM/lists"}