TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient implementation of DFT plus dynamical mean field theory (DMFT) calculations. It supplies tools and methods to construct Wannier functions and to perform the DMFT self-consistency cycle in this basis set. Post-processing tools, such as band-structure plotting or the calculation of transport properties are also implemented. The package comes with a fully charge self-consistent interface to the Wien2k band structure code, as well as a generic interface that allows to use TRIQS/DFTTools together with a large variety of DFT codes. It is distributed under the GNU General Public License (GPLv3). Program summary Program title: TRIQS/DFTTools Project homepage: 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 DFF+DMFT calculations using simple and short Python scripts. Running time: Tests take less than a minute; otherwise highly problem dependent. (C) 2016 Elsevier B.V. All rights reserved.