Programs in Physics & Physical Chemistry
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|Manuscript Title: A Fortran program to collect histograms over microscopic scalar interactions.|
|Authors: E.D. von Meerwall|
|Program title: INTHIST2|
|Catalogue identifier: ABMX_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 13(1977)421|
|Programming language: Fortran.|
|Computer: IBM 370/158.|
|Operating system: OS/MVT, OS/VS2, OS/MVS.|
|RAM: 40K words|
|Word size: 32|
|Keywords: Solid state physics, Simulation, Histogram, Microscopic interaction, Nuclear magnetic Resonance, Lattice, Impurity, Metal, Disordered alloy, Experiment.|
Nature of problem:
The effects of scalar interactions among members of a host lattice, and/or between these and an interstitial or substituted species, are simulated.
The interactions depending on the distance (and perhaps also direction) between a subject location and a finite set of object points are added. This procedure is repeated for all subject points within their limits and the results accumulated in a histogram, and plotted.
There are no limits on the number of subject lattice points; the limits of 400 on the number of a second species, and of 100 on the number of histogram boxes, are easily extended.
(1) The subject lattice may be simple, bc or fc cubic, tetrahedral, or orthorhombic; locations are created dynamically during the calculations;
(2) an optional second species may be created either by random substitution (lattice as above) or by input of individual coordinates; interactions may be confined to specified fractions of each population;
(3) without recompilation, the program may access any of three types each of intraspecies and interspecies interaction; their parameters are supplied with each case;
(4) the program as supplied is appropriate for NMR spectral lineshapes in metals and disordered alloys; modifications for other uses and non- scalar interactions should be minimal.
On the IBM 370/158, the program compiles (FORTRAN IVG) in about 9 CPU s. Interactions between about 10,000 subject atoms and up to 400 impurity atoms take about 30 CPU s; including the intraspecies interactions increases processing time by an order of magnitude.
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