Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aase_v1_0.gz(9 Kbytes)|
|Manuscript Title: PROVA: a program for the calculation of X-ray powder spectra (ordered and disordered structures).|
|Authors: A. Martorana, R. Zannetti, A. Marigo, D. Ajo, V. Malta|
|Program title: PROVA|
|Catalogue identifier: AASE_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 27(1982)49|
|Programming language: Fortran.|
|Computer: CYBER 76.|
|Operating system: SCOPE 2.1.|
|RAM: 6K words|
|Word size: 60|
|Keywords: Crystallography, X-ray intensities, Powder diffraction, Disorder, Stacking faults, Crystal structure.|
Nature of problem:
PROVA calculates the X-ray intensity diffracted from powders constituted by generic domains, whatever the dimensions of each domain along the three crystallographic axes, possibly disordered, having unit cells belonging to any crystal system.
The calculation of the powder X-ray intensity requires the evaluation of one surface integral for each point of the calculated spectrum. In PROVA, the integration is performed by the Gauss method.
The program can deal only with parallelpiped-shaped domains. In the present version only unidimensional disorder can be taken into account.
Hollerith strings are delimited by stars. The first statement (PROGRAM...) is peculiar to the CDC systems.
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