GroupTheory`
GroupTheory`
GTTbParameterNames
GTTbParameterNames[maximum angular momentum,maximum shell number]
creates a set of parameter names up to maximum angular momentum and maximum shell number.
Details and Options
- If a Hamiltonian, constructed by GTPack is transformed in a FORTRAN module, the nP symbols of tight-binding parameters have to be translated in a one-dimensional list P of dimension nP. GTTbParameterNames creates a list of tight-binding symbols. The i-th parameter in this list becomes the i-th parameter P(i) in the FORTRAN code.
- 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 following options can be given:
-
GOTbBasis 0 Suppresses subscripts within element names GOVerbose False Controls the output of additional information - See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica
Examples
open allclose allBasic Examples (1)
A Cu parameter set is taken from the library.
A list of the parameters is created, which is used in the transformation to a FORTRAN Modul.
The first number is the maximum angular momentum l=2. The next number is the maximum shell number.
The input can be a parameter set. The parameters will be extracted from this list. In this case the number of shells can be omitted.
If the compound PbTe is taken from the library, the list with superscripts is generated.
