TRIQS: A toolbox for research on interacting quantum systems

• Published in: Computer physics communications Vol. 196; pp. 398 - 415
• Main Authors: Parcollet, Olivier, Ferrero, Michel, Ayral, Thomas, Hafermann, Hartmut, Krivenko, Igor, Messio, Laura, Seth, Priyanka
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2015; Elsevier
• Subjects: ab initio calculations; C++; C++ (programming language); Computation; DMFT; Libraries; Licenses; Many-body physics; Monte Carlo; Physics; Programming languages; Python; Quantum theory; Strongly-correlated systems; Summaries; C++; ab initio calculations; Monte Carlo; DMFT; Strongly-correlated systems; Many-body physics; Python
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2015.04.023

We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum physics, and in particular, strongly-correlated electronic systems. It supplies components to develop codes in a modern, concise and efficient way: e.g. Green’s function containers, a generic Monte Carlo class, and simple interfaces to HDF5. TRIQS is a C++/Python library that can be used from either language. It is distributed under the GNU General Public License (GPLv3). State-of-the-art applications based on the library, such as modern quantum many-body solvers and interfaces between density-functional-theory codes and dynamical mean-field theory (DMFT) codes are distributed along with it. Program title: TRIQS Catalogue identifier: AEWR_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEWR_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License (GPLv3) No. of lines in distributed program, including test data, etc.: 93228 No. of bytes in distributed program, including test data, etc.: 2979367 Distribution format: tar.gz Programming language: C++/Python. Computer: Any architecture with suitable compilers including PCs and clusters. Operating system: Unix, Linux, OSX. RAM: Highly problem-dependent Classification: 7.3, 20. External routines: cmake, mpi, boost, FFTW, GMP, BLAS, LAPACK, HDF5, NumPy, SciPy, h5py, mpi4py, mako. Nature of problem: Need for a modern programming framework to quickly write simple, efficient and higher-level code applicable to the studies of strongly-correlated electron systems. Solution method: We present a C++/Python open-source computational library that provides high-level abstractions for common objects and various tools in the field of quantum many-body physics, thus forming a framework for developing applications. Running time: Tests take less than a minute. Otherwise it is highly problem dependent (from minutes to several days).