HOTB: High precision parallel code for calculation of four-particle harmonic oscillator transformation brackets

• Published in: Computer physics communications 2014-11, Vol.185 (11), p.3062-3064
• Main Authors: Stepšys, A., Mickevicius, S., Germanas, D., Kalinauskas, R.K.
• Format: Article
• Language: English
• Subjects: Algebraic methods; Arrays; Brackets; Harmonic oscillators; Mathematical analysis; Mathematical methods in physics; Mathematical models; Modules; Nuclear shell model; Subroutines; Transformations
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2014.06.025

This new version of the HOTB program for calculation of the three and four particle harmonic oscillator transformation brackets provides some enhancements and corrections to the earlier version (Germanas et al., 2010) [1]. In particular, new version allows calculations of harmonic oscillator transformation brackets be performed in parallel using MPI parallel communication standard. Moreover, higher precision of intermediate calculations using GNU Quadruple Precision and arbitrary precision library FMLib [2] is done. A package of Fortran code is presented. Calculation time of large matrices can be significantly reduced using effective parallel code. Use of Higher Precision methods in intermediate calculations increases the stability of algorithms and extends the validity of used algorithms for larger input values. Title of program: HOTB_MPI Catalogue identifier: AEFQ_v4_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEFQ_v4_0.html Program obtainable from: CPC Program Library, Queen’s University of Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 Number of lines in programs, including test data, etc.: 1711 Number of bytes in distributed programs, including test data, etc.: 11667 Distribution format: tar.gz Program language used: FORTRAN 90 with MPI extensions for parallelism Computer: Any computer with FORTRAN 90 compiler Operating system: Windows, Linux, FreeBSD, True64 Unix Has the code been vectorized of parallelized?: Yes, parallelism using MPI extensions. Number of CPUs used: up to 999 RAM(per CPU core): Depending on allocated binomial and trinomial matrices and use of precision; at least 500 MB Catalogue identifier of previous version: AEFQ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 181, Issue 2, (2010) 420–425 Does the new version supersede the previous version? Yes Nature of problem: Calculation of matrices of three-particle harmonic oscillator brackets (3HOB) and four-particle harmonic oscillator brackets (4HOB) in a more effective way, which allows us to calculate matrix of the brackets up to a few hundred times more rapidly and more accurate than in a previous version. Solution method: Using external parallelization libraries and mutable precision we created a pack of numerical codes based on the methods of compact expressions of the three and four-particle harmonics oscillator brackets 3HOB, 4HOB, presented in [3]. Restrictions: For double precision version calculations can be done up