Programs in Physics & Physical Chemistry
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|Manuscript Title: Computation of photo-electron and Auger-electron diffraction I: preparation of input data for the cluster calculation, PAD1.|
|Authors: X. Chen, D.K. Saldin|
|Program title: PAD1|
|Catalogue identifier: ADHZ_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 112(1998)67|
|Programming language: Fortran.|
|Computer: DEC-Alpha workstation.|
|Operating system: UNIX.|
|RAM: 1.9M words|
|Word size: 64|
|Keywords: Angle resolved, Core level, Photoelectron, Auger, Electron diffraction, Surface structure, Multiple scattering, Electron spectroscopy, Solid state physics.|
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).
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.
For photoelectron diffraction, emission from only s, p, d, and f core states are allowed by the present code.
For correct results, this program should be compiled using the DOUBLE PRECISION option of the compiler.
0.196 seconds on a Silicon Graphics Indigo computer with an R10000 processor for the test data set.
|||D.K. Saldin, G.R. Harp and X. Chen, Phys. Rev. B 48 (1993) 8234.|
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