TRIQS-dft_tools¶
TRIQS (Toolbox for Research on Interacting Quantum Systems) is a scientific project providing a set of C++ and Python libraries to develop new tools for the study of interacting quantum systems. This TRIQS-based-based application is aimed at ab-initio calculations for correlated materials, combining realistic DFT band-structure calculations with the dynamical mean-field theory. Together with the necessary tools to perform the DMFT self-consistency loop for realistic multi-band problems, the package provides a full-fledged charge self-consistent interface to the Wien2K package. In addition, if Wien2k is not available, it provides a generic interface for one-shot DFT+DMFT calculations, where only the single-particle Hamiltonian in orbital space has to be provided.
homepage: https://triqs.github.io/dft_tools
| version | versionsuffix | toolchain |
|---|---|---|
2.2.0 |
-Python-2.7.15 |
foss/2019a |
3.0.0 |
-Python-3.8.2 |
foss/2020a |
3.1.0 |
foss/2022a |
|
3.2.0 |
foss/2023a |
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