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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.

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