GROUP THEORY SYMBOL

GTTransformToQlp

GTTransformToQlp[point group,shell vectors,vectors qlp]
gives the symmetry operations of a point group which transform the shell vectors to the vectors .

DetailsDetails

  • is the minimal set of vectors such that every vector of a coordination sphere can be transformed in one of the vectors by an operation of the point group .
  • GTTransformToQlp finds those symmetry transformations.
  • 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

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package.

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The point group is considered.

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A simple cubic structure is considered.

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A cluster is constructed.

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The list sccl is reordered in coordinaten spheres.

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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.

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GTTransformToQlp finds all the transformations from that transform the vectors of a shell into the .

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The lists of operations are not groups.

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