Program title: TRIQS/DFTTools
Project homepage:tools">https://triqs.ipht.cnrs.fr/applications/dft_tools
Catalogue identifier: AFAF_v1_0
Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFAF_v1_0.html
Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland
Licensing provisions: GNU General Public License, version 3np
No. of lines in distributed program, including test data, etc.: 164018
No. of bytes in distributed program, including test data, etc.: 4916969
Distribution format: tar.gz
Programming language: Fortran/Python.
Computer: Any architecture with suitable compilers including PCs and clusters.
Operating system: Unix, Linux, OSX.
RAM: Highly problem dependent
Classification: 6.5, 7.3, 7.7, 7.9.
External routines: TRIQS, cmake
Nature of problem: Setting up state-of-the-art methods for an ab initio description of correlated systems from scratch requires a lot of code development. In order to make these calculations possible for a larger community there is need for high-level methods that allow the construction of DFT+DMFT calculations in a modular and efficient way.
Solution method: We present a Fortran/Python open-source computational library that provides high-level abstractions and modules for the combination of DFT with many-body methods, in particular the dynamical mean-field theory. It allows the user to perform fully-fledged DFT+DMFT calculations using simple and short Python scripts.
Running time: Tests take less than a minute; otherwise highly problem dependent.