Computation of photoelectron and Auger-electron diffraction I. Preparation of input data for the cluster calculation PAD1

Abstract We describe the theory and implementation of multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger-electron diffraction intensities based on a concentric-shell algorithm (CSA). In this paper, we describe the first of a series of three computer programs which implement the calculations. In the present program, sorting algorithms are used to arrange atoms by their symmetry groups and into a series of concentric shells, as required by the CSA. For maximum ... Title of program: PAD1 Catalogue Id: ADHZ_v1_0 Nature of problem PAD1 generates a concentric shell cluster and switch parameters which will be used as include and control files for the second and third programs, PAD2 and PAD3 respectively, of this suite. The latter programs perform multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger electron diffraction intensities via a concentric-shell algorithm (CSA). Versions of this program held in the CPC repository in Mendeley Data ADHZ_v1_0; PAD1; 10.1016/S0010-4655(98)00030-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)