论文标题
pycrystalfield：用于计算，分析和拟合的软件，水晶电场汉密尔顿人
PyCrystalField: Software for Calculation, Analysis, and Fitting of Crystal Electric Field Hamiltonians
论文作者
论文摘要
我们介绍了Pycrystalfield，这是一个用于计算单离子水晶电场（CEF）汉密尔顿人的软件包。该软件可以从$ j $基础或$ ls $基础的任何过渡或稀土离子的点模型中计算出CEF Hamiltonian \ textIt {ab inotio}，进行对称分析以识别非零的CEF参数，计算能量光谱和可观察的物品，例如中子光谱和磁性谱和磁性磁场，并适合任何cef Hamilicians，并适用于cef Hamililton的数据。讨论了其使用的理论，实施及其示例。
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.
