PyCrystalField：晶体电场Hamilton量计算、分析和拟合软件
PyCrystalField: Software for Calculation, Analysis, and Fitting of Crystal Electric Field Hamiltonians
摘要：
介绍了PyCrystalField，一个用于计算单离子晶体电场（CEF）哈密顿量的Python软件包。该软件可以在$J$基或$LS$基中从任何过渡或稀土离子的点电荷模型计算CEF哈密顿量\textit{ab initio}，执行对称性分析以识别非零CEF参数，计算能谱和可观测量，如中子谱和磁化，并将CEF哈密顿量拟合到任何实验数据。的理论，实施，并使用它的例子进行了讨论。
英文摘要：
We introduce PyCrystalField, a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian \textit{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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
