Crystal Field Theory

Qualitative Crystal Field Theory

GTCrystalFieldSplitting — gives the decomposition of irreducible representations of a group into irreducible representations of a subgroup

Crystal Field Expansion and Crystal Field Operators

GTCrystalField — gives the crystal field Hamiltonian for a certain group.

GTBSTOperator — calculates the matrix elements , where is the so called Buckmaster-Smith-Thornley operator equivalent.

GTBSTOperatorElement — calculates a single matrix element , where is the so called Buckmaster-Smith-Thornley operator equivalent.

GTStevensOperator — calculates the matrix elements , where is the so called Stevens operator equivalent.

GTStevensOperatorElement— calculates a single matrix element , where is the so called Stevens operator equivalent.

Crystal Field Parameters and Databases

GTCrystalFieldParameter — calculates the crystal field parameters using the point charge model.

GTStevensTheta— gives the specified numerical prefactor for operator equivalents within the crystal field expansion

GTCFDatabaseInfo — gives information about the crystal field expectation value parameter sets available in a database.

GTCFDatabaseRetrieve — loads a crystal field expectation value parameters set from a database

GTCFDatabaseUpdate — adds a new parameter set and stores the database.