Abstract The latest version of the grasp2018 package [Froese Fischer, Gaigalas and Jonsson (2019)], based on the multiconfigurational Dirac-Hartree–Fock method, is extended to account for effects of crystal fields in complex systems. Instead of using the simplified treatment of the crystal field effects based on the Stevens’ operator-equivalent method the program uses the fully ab-initio method in which the external ions are treated as point charges at fixed positions. In addition, examples of how to use the CF_Hamiltonian program are given in source directory grasp2018/src/appl/CF_Hamiltonian/Sample_Runs . Program summary Program Title: CF_Hamiltonian CPC Library link to program files: https://doi.org/10.17632/fksxwwjbx6.1 Licensing provisions: MIT license Programming language: Fortran 95. External routines/libraries used: Grasp 2018 modules: Libmod , Lib 9290, Librang 90; Grasp 2018 routines: starttime , setdbg , getmixblock , getmixa , getmixc , setmc , factt , setcon , setcsla , stoptime ; and Lapack library. Nature of problem: The CF_Hamiltonian program is designed as a part of the Grasp 2018 package for the computation of Stark splitting in crystal field in the point charge crystal field approximation. Solution method: The point charge crystal field approach is used. It allows user to include different Atomic State Functions (ASF) mixing such as ASF mix with the same total J values, ASF mixing with different total J values, ASF mixing with different parities. Additional comments including restrictions and unusual features: The restrictions of the program are coming from the restrictions of Grasp 2018 package and it is suitable for systems for which the point charge crystal field approximation is appropriate. The Stark level splitting of the atomic energy terms in the point-charge crystal field approach is performed by the program CF_Hamiltonian .

中文翻译：

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一般相对论原子结构包的晶体场模块

摘要 最新版本的掌握 2018 软件包 [Froese Fischer、Gaigalas 和 Jonsson (2019)] 基于多构型 Dirac-Hartree-Fock 方法，扩展到解释复杂系统中晶体场的影响。该程序没有使用基于 Stevens 算子等效方法的晶体场效应的简化处理，而是使用完全从头计算的方法，其中外部离子被视为固定位置的点电荷。另外，CF_Hamiltonian 程序的使用示例在源码目录grabs2018/src/appl/CF_Hamiltonian/Sample_Runs 中给出。程序摘要程序名称：CF_Hamiltonian CPC 库程序文件链接：https://doi.org/10.17632/fksxwwjbx6.1 许可条款：MIT 许可 编程语言：Fortran 95。使用的外部例程/库：Grasp 2018 模块：Libmod、Lib 9290、Librang 90；掌握2018例程：starttime、setdbg、getmixblock、getmixa、getmixc、setmc、factt、setcon、setcsla、stoptime；和 Lapack 库。问题性质：CF_Hamiltonian 程序被设计为 Grasp 2018 包的一部分，用于计算点电荷晶体场近似中晶体场中的斯塔克分裂。求解方法：采用点电荷晶体场法。它允许用户包含不同的原子状态函数 (ASF) 混合，例如具有相同总 J 值的 ASF 混合、具有不同总 J 值的 ASF 混合、具有不同奇偶校验的 ASF 混合。其他评论，包括限制和不寻常的功能：该程序的限制来自Grasp 2018包的限制，适用于点电荷晶体场近似适用的系统。点电荷晶体场方法中原子能项的斯塔克能级分裂由程序 CF_Hamiltonian 执行。