PAD1

Computation of photo-electron and Auger-electron diffraction I: preparation of input data for the cluster calculation, PAD1. 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). Solution method: Use of sorting algorithms to classify a cluster of atoms into series of concentric-shell clusters. Within each shell atoms are arranged in symmetrically equivalent groups, a format required by second program PAD2 of this suite. This classification of atoms enables significant savings of both memory and computer time requirements. (Source: http://cpc.cs.qub.ac.uk/summaries/)

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