GROUP THEORY SYMBOL

GTTbToFortran

GTTbToFortran[Hamiltonian,maximal angular momentum,maximum shell number,file name]
transforms a k-space tight-binding Hamiltonian into a FORTRAN module.

DetailsDetails

  • GTPack constructs Hamiltonians in an analytic form. Numerical calculations (band structure, density of states) can also be performed. Sometimes it is more efficient to do numerical calculations outside of Mathematica. GTTbToFortran translates the Hamiltonian into a FORTRAN module for further use in other program packages.
  • If a parameter set corresponding to the constructed Hamiltonian is available, this set can substitute the maximum angular momentum in the input. The list of symbols will be extracted from the parameter set.
  • The command saves time in programming, but the result has to be checked carefully!
  • The following options can be given:
  • GOTbBasis0Suppresses subscripts within element names
    GOVerboseFalseControls the output of additional information
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Set the directory of pre-defined data

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Read the Hamiltonian for fcc structure and spd basis

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The maximum angular momentum is l=2 and the maximum shell number is sh=2.

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Instead of a maximum angular momentum an external parameter set can be used. The parameters are extracted from this parameter set and are not generated internally.

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Options  (2)Options  (2)

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