https://github.com/SinaMostafanejad/OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
https://github.com/SinaMostafanejad/OpenRDM
density-functional-theory electronic-structure quantum-chemistry reduced-density-matrices strongly-correlated-systems
Last synced: 3 months ago
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An open-source library for reduced-density matrix-based analysis and computation
- Host: GitHub
- URL: https://github.com/SinaMostafanejad/OpenRDM
- Owner: SinaMostafanejad
- License: bsd-3-clause
- Archived: true
- Created: 2019-08-22T15:55:06.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2023-04-02T00:15:09.000Z (over 2 years ago)
- Last Synced: 2024-11-20T16:39:34.286Z (11 months ago)
- Topics: density-functional-theory, electronic-structure, quantum-chemistry, reduced-density-matrices, strongly-correlated-systems
- Language: C++
- Homepage:
- Size: 8.35 MB
- Stars: 18
- Watchers: 2
- Forks: 5
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
## Note:
Thanks to the support of **Prof. Eugene DePrince III** and **Dr. Rain Li**,
the **OpenRDM** package for density-driven pair-density functional theory is now available
in Q-Chem 6.0 as a part of [v2RDM-CASSCF module](https://manual.q-chem.com/latest/sec_v2rdm.html).
*The OpenRDM package is archived in April 1, 2023.*
CI/CD
Code Coverage and Quality
Technical Support
Foundation
# OpenRDM
An open-source library for reduced-density matrix-based analysis and computation.
## OVERVIEW
OpenRDM 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.
Its plugin to the Psi4 quantum chemistry program package can be found here.
Please refer to the documentation for further details about OpenRDM.
## INSTALLATION
The installation procedure is detailed in the [documentation](https://sinamostafanejad.github.io/OpenRDM/howtouse.html).
For user's convenience, we have placed a configure script in project's root directory; Feel free to change its contents to address your needs.
## KNOWN ISSUES
If you have any problems working with OpenRDM 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).
You 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.
## HOW TO CITE US
We appreciate your time for using OpenRDM 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 OpenRDM and improve its performance in its future releases.
[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)
[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)
[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)
[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)