https://github.com/DMFTwDFT-project/DMFTwDFT
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
https://github.com/DMFTwDFT-project/DMFTwDFT
dft dmft many-body-physics materials-science
Last synced: about 2 months ago
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DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
- Host: GitHub
- URL: https://github.com/DMFTwDFT-project/DMFTwDFT
- Owner: DMFTwDFT-project
- License: gpl-3.0
- Created: 2020-02-04T18:16:59.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2022-03-11T01:56:13.000Z (about 3 years ago)
- Last Synced: 2024-11-01T13:33:57.630Z (7 months ago)
- Topics: dft, dmft, many-body-physics, materials-science
- Language: Fortran
- Homepage:
- Size: 181 MB
- Stars: 51
- Watchers: 2
- Forks: 15
- Open Issues: 5
-
Metadata Files:
- Readme: README.md
- License: LICENSE.txt
- Support: support_packages/impurity/README
Awesome Lists containing this project
README
DMFTwDFT
=========
DMFTwDFT is an open-source, user-friendly framework to calculate electronic, vibrational and elastic properties in strongly
correlated 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.
### Features
### Workflow
Installation and usage
----------------------
Please refer to the documentation.
https://dmftwdft-project.github.io/DMFTwDFT/
**Quick Install:**
Copy Makefile.in from the ``config`` directory for the desired compiler to the DMFTwDFT root directory and do:
```bash
python setup.py {gfortran, intel}
```
Note:
For 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``.
Developers
-----------
Hyowon Park
Aldo Romero
Uthpala Herath
Vijay Singh
Benny Wah
Xingyu Liao
Contributors
------------
Kristjan Haule
Chris Marianetti
How to cite
-----------
If you have used DMFTwDFT in your work, please cite:
[10.1016/j.cpc.2020.107778](https://www.sciencedirect.com/science/article/abs/pii/S001046552030388X)
BibTex:
@article{SINGH2021107778,
title = "DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages",
journal = "Computer Physics Communications",
volume = "261",
pages = "107778",
year = "2021",
issn = "0010-4655",
doi = "https://doi.org/10.1016/j.cpc.2020.107778",
url = "http://www.sciencedirect.com/science/article/pii/S001046552030388X",
author = "Vijay Singh and Uthpala Herath and Benny Wah and Xingyu Liao and Aldo H. Romero and Hyowon Park",
keywords = "DFT, DMFT, Strongly correlated materials, Python, Condensed matter physics, Many-body physics",
}
Thank you.
Mailing list
-------------
Please post your questions on our forum.
https://groups.google.com/d/forum/dmftwdft
Support packages
----------------
We acknowledge the use of the following packages:
- [PyProcar](https://github.com/uthpalah/PyProcar)
Uthpala 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.
- [PyChemia](https://github.com/MaterialsDiscovery/PyChemia)
- [Continuous time Quantum Monte Carlo (ctqmc)](http://hauleweb.rutgers.edu/tutorials/Tutorial0.html)
[1] Kristjan Haule, Phys. Rev. B 75, 155113 (2007).
Free energy implementation :
[2] Kristjan Haule, Turan Birol, Phys. Rev. Lett. 115, 256402 (2015).
- [Wannier90](http://www.wannier.org/)
Wannier90 as a community code: new features and applications, G. Pizzi et al., J. Phys. Cond. Matt. 32, 165902 (2020)
**Note:**
Users 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.
OR Users can run the python script "setup.py" which will automatically download and install the internal as well as external programs.
PyProcar is used as a support package to find the wannier window of the correlated orbitals. It's not necessary to be installed for DMFTwDFT.
PyChemia is required for the Python 3 version of the code which is still under development.
For the Python 2 version this is not required.
Changes
-------
v1.2 Jan 13th, 2020 - Fixed bug with exponentially large numbers in UNI_mat.dat for SCF calculations.
v1.1 May 11th, 2020 - Added support for Quantum Espresso through Aiida.
v1.0 April 23, 2020 - Cleaned repository. Defaulted to Python 2.x version.
v0.3 November 25, 2019 - Added DMFT.py and postDMFT.py scripts
v0.2 July 10, 2019 - DMFTwDFT library version
v0.1 July 31, 2018 - Initial release (Command line version)