Programs in Physics & Physical Chemistry
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|Manuscript Title: A modification to PLATTSUM, a program that evaluates electrostatic lattice sums by the planewise summation method.|
|Authors: J.A. Hernando, V. Massidda|
|Program title: PLATTSUM2|
|Catalogue identifier: ABVT_v2_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 30(1983)403|
|Programming language: Fortran.|
|Computer: IBM 370/158.|
|Operating system: OS/VS1, VM370/CMS.|
|RAM: 67K words|
|Word size: 32|
|Keywords: Crystallography, Electrostatics, Lattice sums, Crystal field, Lorentz factor, Electrostatic crystal Energy, Ewald potential, Planewise summation Method.|
|Classification: 8, 10.|
Nature of problem:
The input and output of the program PLATTSUM for evaluating electrostatic lattice sums have been modified in such a way as to reduce the manual work of the user when the calculation involves many field points and/or many source sublattices.
The computer is fed with the coordinates of the field points and sublattice sites and is directed to calculate the required lattice sums for a specified set of field points and sublattices. All the relative coordinates between field and source points are evaluated by the program itself. An additional output has been provided, where the results are tabulated so as to be used as input for another program.
Same as for PLATTSUM. Number of field points and source sublattices not greater than 200. This restriction can be easily relaxed.
Same as for PLATTSUM.
For each pair field point-source sublattice the running time is the same as for each data set of PLATTSUM.
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