Efficient numerical diagonalization of hermitian 3x3 matrices

A very common problem in science is the numerical diagonalization of symmetric or hermitian 3x3 matrices. Since standard "black box" packages may be too inefficient if the number of matrices is large, we study several alternatives. We consider optimized implementations of the Jacobi, QL, and Cuppen algorithms and compare them with an analytical method relying on Cardano's formula for the eigenvalues and on vector cross products for the eigenvectors. Jacobi is the most accurate, but also the slowest method, while QL and Cuppen are good general purpose algorithms. The analytical algorithm outperforms the others by more than a factor of 2, but becomes inaccurate or may even fail completely if the matrix entries differ greatly in magnitude. This can mostly be circumvented by using a hybrid method, which falls back to QL if conditions are such that the analytical calculation might become too inaccurate. For all algorithms, we give an overview of the underlying mathematical ideas, and present detailed benchmark results. C and Fortran implementations of our code are available for download from http://www.mpi-hd.mpg.de/~globes/3x3/ .Comment: 13 pages, no figures, new hybrid algorithm added, matches published version, typo in Eq. (39) corrected; software library available at http://www.mpi-hd.mpg.de/~globes/3x3

SHARE with CHARM

SHARE with CHARM program (SHAREv3) implements the statistical hadronization model description of particle production in relativistic heavy-ion collisions. Given a set of statistical parameters, SHAREv3 program evaluates yields and therefore also ratios, and furthermore, statistical particle abundance fluctuations. The physical bulk properties of the particle source is evaluated based on all hadrons produced, including the fitted yields. The bulk properties can be prescribed as a fit input complementing and/or replacing the statistical parameters. The modifications and improvements in the SHARE suite of programs are oriented towards recent and forthcoming LHC hadron production results including charm hadrons. This SHAREv3 release incorporates all features seen previously in SHAREv1.x and v2.x and, beyond, we include a complete treatment of charm hadrons and their decays, which further cascade and feed lighter hadron yields. This article is a complete and self-contained manual explaining and introducing both the conventional and the extended capabilities of SHARE with CHARM. We complement the particle list derived from the Particle Data Group tabulation composed of up, down, strange $u,d,s$ quarks (including resonances) with hadrons containing charm $c,\bar c$ quarks. We provide a table of the charm hadron decays including partial widths. The branching ratios of each charm hadron decays add to unity, which is achieved by including some charm hadron decay channels based on theoretical consideration in the absence of direct experimental information. A very successful interpretation of all available LHC results has been already obtained using this program.Comment: 41 pages, 5 figures, 3 tables. Associated program available at http://www.physics.arizona.edu/~gtshare/SHARE/share.html (Computer Physics Communications in press

A Historical Perspective on Runtime Assertion Checking in Software Development

This report presents initial results in the area of software testing and analysis produced as part of the Software Engineering Impact Project. The report describes the historical development of runtime assertion checking, including a description of the origins of and significant features associated with assertion checking mechanisms, and initial findings about current industrial use. A future report will provide a more comprehensive assessment of development practice, for which we invite readers of this report to contribute information

A practical guide to computer simulations

Here practical aspects of conducting research via computer simulations are discussed. The following issues are addressed: software engineering, object-oriented software development, programming style, macros, make files, scripts, libraries, random numbers, testing, debugging, data plotting, curve fitting, finite-size scaling, information retrieval, and preparing presentations. Because of the limited space, usually only short introductions to the specific areas are given and references to more extensive literature are cited. All examples of code are in C/C++.Comment: 69 pages, with permission of Wiley-VCH, see http://www.wiley-vch.de (some screenshots with poor quality due to arXiv size restrictions) A comprehensively extended version will appear in spring 2009 as book at Word-Scientific, see http://www.worldscibooks.com/physics/6988.htm

Parallelizing a nondeterministic optimization algorithm

This research explores the idea that for certain optimization problems there is a way to parallelize the algorithm such that the parallel efficiency can exceed one hundred percent. Specifically, a parallel compiler, PC, is used to apply shortcutting techniquest to a metaheuristic Ant Colony Optimization (ACO), to solve the well-known Traveling Salesman Problem (TSP) on a cluster running Message Passing Interface (MPI). The results of both serial and parallel execution are compared using test datasets from the TSPLIB

FloatX: A C++ Library for Customized Floating-Point Arithmetic

"© ACM, 2019. This is the author's version of the work. It is posted here by permission of ACM for your personal use. Not for redistribution. The definitive version was published in ACM Transactions on Mathematical Software, {45, 4, (2019)} https://dl.acm.org/doi/10.1145/3368086"[EN] We present FloatX (Float eXtended), a C++ framework to investigate the effect of leveraging customized floating-point formats in numerical applications. FloatX formats are based on binary IEEE 754 with smaller significand and exponent bit counts specified by the user. Among other properties, FloatX facilitates an incremental transformation of the code, relies on hardware-supported floating-point types as back-end to preserve efficiency, and incurs no storage overhead. The article discusses in detail the design principles, programming interface, and datatype casting rules behind FloatX. Furthermore, it demonstrates FloatX's usage and benefits via several case studies from well-known numerical dense linear algebra libraries, such as BLAS and LAPACK; the Ginkgo library for sparse linear systems; and two neural network applications related with image processing and text recognition.This work was supported by the CICYT projects TIN2014-53495-R and TIN2017-82972-R of the MINECO and FEDER, and the EU H2020 project 732631 "OPRECOMP. Open Transprecision Computing."Flegar, G.; Scheidegger, F.; Novakovic, V.; Mariani, G.; Tomás Domínguez, AE.; Malossi, C.; Quintana-Ortí, ES. (2019). FloatX: A C++ Library for Customized Floating-Point Arithmetic. ACM Transactions on Mathematical Software. 45(4):1-23. https://doi.org/10.1145/3368086S123454Edward Anderson Zhaojun Bai L. Susan Blackford James Demmesl Jack J. Dongarra Jeremy Du Croz Sven Hammarling Anne Greenbaum Alan McKenney and Danny C. Sorensen. 1999. LAPACK Users’ Guide (3rd ed.). SIAM. Edward Anderson Zhaojun Bai L. 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iQIST : An open source continuous-time quantum Monte Carlo impurity solver toolkit

Quantum impurity solvers have a broad range of applications in theoretical studies of strongly correlated electron systems. Especially, they play a key role in dynamical mean-field theory calculations of correlated lattice models and realistic materials. Therefore, the development and implementation of efficient quantum impurity solvers is an important task. In this paper, we present an open source interacting quantum impurity solver toolkit (dubbed iQIST). This package contains several highly optimized quantum impurity solvers which are based on the hybridization expansion continuous-time quantum Monte Carlo algorithm, as well as some essential pre- and post-processing tools. We first introduce the basic principle of continuous-time quantum Monte Carlo algorithm and then discuss the implementation details and optimization strategies. The software framework, major features, and installation procedure for iQIST are also explained. Finally, several simple tutorials are presented in order to demonstrate the usage and power of iQIST