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Programs in Physics & Physical Chemistry



Manuscript Title: Revised and extended UTILITIES for the RATIP package
Authors: J. Nikkinen, S. Fritzsche, S. Heinäsmäki
Program title: UTILITIES (version 2)
Catalogue identifier: ADPD_v2_0 Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 175(2006)348
Programming language: ANSI standard Fortran 90/95.
Computer: IBM RS 6000, PC Pentium II-IV.
Operating system: IBM AIX, Linux, Unix.
RAM: 300 kB
Word size: All real variables are parameterized by a selected kind parameter and, thus, can be adapted to any required precision if supported by the compiler. Currently, the kind parameter is set to double precision (two 32-bit words) as used also for other components of the RATIP package [1-3]
Keywords: atomic data and properties, Auger decay, configuration symmetry, file handling, grid, interaction strength, interpretation of complex spectra, mixing coefficient, momentum density, multipole, relativistic, utilities.
PACS: 31.15.Ne, 31.15.Eb, 31.15.Jf.
Classification: 2.1.
Does the new version supersede the previous version?: Yes
Nature of problem: In order to describe atomic excitation and decay properties also quantitatively, large-scale computations are often needed. In the framework of the RATIP package, the UTILITIES support a variety of (small) tasks. For example, these tasks facilitate the file and data handling in large-scale applications or in the interpretation of complex spectra.
Solution method: The revised UTILITIES now support a total of 29 subtasks which are mainly concerned with the manipulation of output data as obtained from other components of the RATIP package. Each of these tasks are realized by one or several subprocedures which have access to the corresponding modules of the main components. While the main menu defines seven groups of subtasks for data manipulations and computations, a particular task is selected from one of these group menus. This allows the program to be enlarged later if technical support for further tasks becomes necessary. For each selected task, an interactive dialog about the required input and output data as well as a few additional pieces of information are printed during the execution of the program.
Reasons for new version: The requirement for enlarging the previous version of the UTILITIES [3] arose from the recent application of the RATIP package for large-scale radiative and Auger computations. A number of new subtasks now refer to the handling of Auger amplitudes and their proper combination in order to facilitate the interpretation of complex spectra. A few further tasks, such as the direct access to the one-electron matrix elements for some given set of orbital functions, have been found useful also in the analysis of data.
Summary of revisions: The first version of the UTILITIES contained 16 tasks for the extraction and handling of atomic data within the framework of RATIP. With the revised version, we now 'add' another 13 tasks which refer to the manipulation of data files, the generation and interpretation of Auger spectra, the computation of various one- and two-electron matrix elements as well as the evaluation of momentum densities and grid parameters. Owing to the rather large number of subtasks, the main menu has been divided into seven groups from which the individual tasks can be selected very similiarly as before.
Unusual features: A total of 29 different tasks are supported by the program. Starting from the main menu, the user is guided interactively through the program by a dialog and a few additional explanations. For each task, a short summary about its function is displayed before the program prompts for all the required input data.
Running time: The program responds promptly for most of the tasks. The responding time for some tasks, such as the generation of a relativistic momentum density, strongly depends on the size of the corresponding data files and the number of grid points.
References:
[1]	S. Fritzsche, C. F. Fischer and C. Z. Dong, Comput. Phys. Commun. 124 (2000) 341.
[2]	G. Gaigalas and S. Fritzsche, Comput. Phys. Commun. 134 (2001) 86.
[3]	S. Fritzsche, Comput. Phys. Commun. 141 (2001) 163.