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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section06


259. SYMPRJ/SYMPW: Symmetry Projection Programs

by Esko Blokker and Stig Flodmark, Institute of Theoretical Physics, University of Stockholm, Stockholm, Sweden

This offering consists of three programs PRODAT, SYMPRJ, and SYMPW. PRODAT is an auxiliary program which is used to create permanent data files required by both SYMPRJ and SYMPW.

SYMPRJ calculates the coefficients to the spherical harmonics, so that these functions form irreducible bases for the given space group and wave vector.

SYMPW calculates the coefficients to the plane waves, so that the linear combinations form irreducible basis functions for the given space group and wave vector.

The documentation for this system of programs is very good and should permit great ease of use.

FORTRAN IV (IBM) Lines of Code: 3135 Recommended Citation: E. Blokker and S. Flodmark, QCPE 11, 259 (1974).


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