GroupTheory`
GroupTheory`
GTShellVectorsQlp
GTShellVectorsQlp[point group,shell vectors]
calculates the minimal set of vectors 
representing the coordination spheres.
Details and Options
- A cluster is reordered in shells by GTShells. The vectors
represent a minimal set 
of vectors of the coordination sphere 
such, that all vectors of the coordination sphere can be transformed in one of the 
vectors by a point group operation. The sets are not unique. - See: R.F. Egorv, B.I. Reser, V.P. Shirkovskii,Consistent Treatment of Symmetry in the Tight Binding Approximation, phys. stat. sol. 26, 391 (1968)
- W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.4.2
Examples
Basic Examples (1)
The point group 
is considered.
A simple cubic structure is considered.
The list sccl is reordered in coordinaten spheres.
qv contains the vectors 
of shell 
which are the minimum set to recalculate all vectors of the coordination sphere by point group operations. In case of the simple cubic lattice it is one vector per coordination sphere.
