2-D R-matrix propagation: A large scale electron scattering simulation dominated by the multiplication of dynamically changing matrices

We examine the computational aspects of propagating a global R-matrix, R, across sub-regions in a 2-D plane. This problem originates in the large scale simulation of electron collisions with atoms and ions at intermediate energies. The propagation is dominated by matrix multiplications which are complicated because of the dynamic nature of R, which changes the designations of its rows and columns and grows in size as the propagation proceeds. The use of PBLAS to solve this problem on distributed memory HPC machines is the main focus of the paper.

FARM_2DRMP: A version of FARM for use with 2DRMP

To complete the 2DRMP package an asymptotic program, such as FARM, is needed. The original version of FARM is designed to construct the physical R-matrix, R, from surface amplitudes contained in the H-file. However, in 2DRMP, R has already been constructed for each scattering energy during propagation. Therefore, this modified version of FARM, known as as FARM_2DRMP, has been developed solely for use with 2DRMP.

HBrowse: a GRACE tool for browsing R-matrix H-files

An H-file is used to convey information from the inner-region to the outer-region in R-matrix computations. HBrowse is a workstation tool for displaying a graphical abstraction of a local or remote R-matrix H-file. While it is published as a stand-alone tool for post-processing the output from R-matrix inner-region computations it also forms part of the Graphical R-matrix Atomic Collision Environment (GRACE), HBrowse is written in C and OSF/Motif for the UNIX operating system. (C) 2000 Elsevier Science B.V. All rights reserved.