GROUP THEORY SYMBOL

GOTbRule

GOTbRule
is an option to apply substitution rules in the transformation of tight-binding matrix elements in two-center form.

DetailsDetails

  • The result of GTTbMatrixElement depends on the direction cosines , , .
  • Direction consines fullfill the relation .
  • This leeds to three substitution rules.
  • Typical values for GOTbRule are:
  • 1No rule applied
    2
    3
    4
  • This option is used by: GTTbMatrixElement

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package.

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Rules can be used to simplify the results. Sometimes it is useful for the comparison with results in the literature.

If the value of the option is 1 no rule will be applied.

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