PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians

PyCrystalField is a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian ab initio from a point charge model for any transition or rare earth ion in either the J basis or the LS basis, perform symmetry analysis to identify nonzero CEF parameters, calculate the energy spectrum and observables such as neutron spectrum and magnetization, and fit CEF Hamiltonians to any experimental data. The theory, implementation and examples of its use are discussed.

Automated summary

PyCrystalField is a Python software package designed for calculating single-ion crystal electric field (CEF) Hamiltonians. It can calculate CEF Hamiltonians from a point charge model for transition or rare earth ions, perform symmetry analysis, calculate energy spectrum and observables, and fit experimental data.