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Publication

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

by Allen O Scheie
Publication Type
Journal
Journal Name
Journal of Applied Crystallography
Publication Date
Page Numbers
356 to 362
Volume
54
Issue
1

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.