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Functions
- GTFindStateNumbers
- GTHamiltonianList
- GTHamiltonianPlot
- GTIrepInfo
- GTPlotStateWeights
- GTSymmetryBasisFunctions
- GTTbAtomicWaveFunction
- GTTbDatabaseInfo
- GTTbDatabaseRetrieve
- GTTbDatabaseUpdate
- GTTbGetParameter
- GTTbHamiltonian
- GTTbHamiltonianElement
- GTTbHamiltonianOnsite
- GTTbHamiltonianRS
- GTTbIntegralRules
- GTTbMatrixElement
- GTTbMatrixElement3C
- GTTbNumberOfIntegrals
- GTTbParameterNames
- GTTbParmToRule
- GTTbPrintParmSet
- GTTbReadWannier90
- GTTbRealSpaceMatrix
- GTTbSpinMatrix
- GTTbSpinOrbit
- GTTbSymbol2C
- GTTbSymbol3C
- GTTbSymmetryBands
- GTTbSymmetryPoint
- GTTbSymmetrySingleBand
- GTTbToFortran
- GTTbToFortranList
- GTTbTubeBands
- GTTbVarList
- GTTbWannier90Hamiltonian
- Tutorials
Tight Binding
ReferenceReference
Construction of two-center tight-binding Hamiltonians
GTTbHamiltonian — constructs the tight-binding Hamiltonian in k-space from the information about basis and lattice.
GTTbHamiltonianElement — constructs an element of the tight-binding Hamiltonian.
GTTbMatrixElement — expresses tight-binding matrix element in two-center form.
GTTbSpinMatrix — gives the elementary spin matrices for tight-binding Hamiltonians.
GTTbSpinOrbit — adds spin-orbit coupling to a given tight-binding Hamiltonian.
GTTbSymbol2C — gives a symbol according to the nomenclature of the two-center approximation.
GTTbHamiltonianOnsite — corrects onsite energies with respect to crystal field splitting
Construction of three-center tight-binding Hamiltonians
GTIrepInfo — information about selected irreducible representations.
GTSymmetryBasisFunctions — calculates to which irreducible representations the wave functions are basis functions.
GTTbNumberOfIntegrals — calculates the number of independent tight-binding integrals for functions transforming like irreducible representations of point group.
GTTbMatrixElement3C — calculates matrix element of three-center Hamiltonian
GTTbSymbol3C — Symbols in three-center form
GTTbIntegralRules — rules to find independent parameter
GTTbVarList — prepare list for parameter substitution
Tight-Binding Real Space Formulation
GTFindStateNumbers — finds the number of states lying in a certain energy interval.
GTPlotStateWeights — demonstrates at which atoms of a cluster, the wave function has the highest weights.
GTTbHamiltonianRS — constructs a tight-binding Hamiltonian in real space.
GTTbRealSpaceMatrix — constructs the interaction of two atoms in a real space tight-binding Hamiltonian.
Parameter sets and libraries for tight-binding models
GTTbDatabaseInfo — gives information about the tight-binding parameter sets available in database.
GTTbDatabaseRetrieve — loads a tight-binding parameter set.
GTTbDatabaseUpdate — reads, updates and stores tight-binding parameter sets.
GTTbGetParameter — gives the value of a parameter from a tight-binding parameter set.
GTTbParameterNames — creates a set of parameter names.
GTTbParmToRule — gives a rule to replace tight-binding symbols.
GTTbPrintParmSet — prints a tight-binding parameter set.
Wave functions
GTTbAtomicWaveFunction — constructs an atomic-like wave function.
Symmetry Analysis of Band Structures
GTTbSymmetrySingleBand — symmetry analysis of a single band at a certain k-point.
GTTbSymmetryPoint — symmetry analysis of the TB band structure at a certain k-point.
GTTbSymmetryBands — symmetry analysis of the entire TB band structure.
Output of Hamiltonians as FORTRAN Modules
GTTbToFortran — transforms a k-space tight-binding Hamiltonian into a FORTRAN module.
GTTbToFortranList — prints a Hamiltonian as FORTRAN code.
Nanotubes
GTTbTubeBands— calculates bands for a nanotube
Wannier90
GTTbReadWannier90— reads information from the WANNIER90 package.
GTTbWannier90Hamiltonian— constructs Hamiltonian from WANNIER90 output.
Miscellaneous
GTHamiltonianPlot — plots the structure of a Hamiltonian.
GTHamiltonianList — list of elements of a tight-binding Hamiltonian