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 summaryProgram title: TRIQS/DFTToolsProject homepage:https://triqs.ipht.cnrs.fr/applications/dft_toolsCatalogue identifier: AFAF_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFAF_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: GNU General Public License, version 3npNo. of lines in distributed program, including test data, etc.: 164018No. of bytes in distributed program, including test data, etc.: 4916969Distribution format: tar.gzProgramming language: Fortran/Python.Computer: Any architecture with suitable compilers including PCs and clusters.Operating system: Unix, Linux, OSX.RAM: Highly problem dependentClassification: 6.5, 7.3, 7.7, 7.9.External routines: TRIQS, cmakeNature 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.