Welcome to the Webpage
of Symmetry Projection, Symmetry Adaptation and Irreducible Representations of
Finite Groups.
MATLAB scripts are available for
calculating symmetry adapted spherical harmonics (SYMPRJS) and plane waves (SYMPWS)
for double space groups, using
functions for calculating irreducible representations of the group of the k-vector.
The scripts for calculating irreducible
representations of finite groups are also available as a stand alone MATLAB
program (Irrep).
SYMPRJS/SYMPWS is largely
based on the QCPE (Quantum Chemistry Program Exchange) FORTRAN program QCPE259
(SYMPRJ/SYMPW), giving symmetry
adapted orbitals for single space groups.
Irrep is an
extension of the QCPE FORTRAN program QCPE163 (IRREP). The extension being that Irrep will also handle irreducible representations with no
non-degenerate eigenvalues.
These MATLAB scripts are available for
free through an e-mail request to: