Crystal Field Theory

The package contains all modules related to crystal field theory.

ReferenceReference

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.