Config: A GRACE tool for constructing configuration trees

Abstract This paper details Config, a graphical tool to assist in determining which configurations contribute to a particular CI expansion. It shows the resultant symmetries and electron distributions, and provides a means of viewing which symmetries result from which electron configurations, and vice versa. This data can be exported to a file in a form acceptable to other programs in the GRACE suite. In the past the consistency of such data presented to GRACE has relied on the ability of the user acc... Title of program: Config 1.0 Catalogue Id: ADJF_v1_0 Nature of problem In the computation of atomic scattering properties and processes using the R-matrix method, each atomic state of the N-electron target atom can be represented by a configuration interaction wave function. This wave function is a linear combination of configurational wave functions built from one-electron functions (shells), such that the angular momenta are coupled according to the theory of Racah algebra to form a total orbital angular momentum, total spin and total parity common to all configu ... Versions of this program held in the CPC repository in Mendeley Data ADJF_v1_0; Config 1.0; 10.1016/S0010-4655(98)00092-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要 本文详细介绍了Config 1.0这款图形化工具，用于辅助确定哪些组态会参与特定的组态相互作用（CI, Configuration Interaction）展开过程。该工具可展示所得的对称性与电子分布，并提供可视化交互手段，用于查询特定电子组态对应何种对称性，反之亦可。此类数据可导出为文件，格式可被GRACE程序套件中的其他程序兼容读取。过往，向GRACE提交的此类数据的一致性，完全依赖于用户的手动操作能力……

程序名称：Config 1.0
目录编号：ADJF_v1_0
问题本质：在使用R矩阵（R-matrix）方法计算原子散射性质与散射过程时，N电子靶原子的每个原子态均可通过组态相互作用波函数进行表征。该波函数是由单电子函数（轨道壳层）构建的组态波函数的线性组合，其角动量按照拉卡代数（Racah algebra）理论进行耦合，以形成所有组态共有的总轨道角动量、总自旋与总宇称……

门捷列夫数据（Mendeley Data）的CPC知识库中收录的该程序版本：ADJF_v1_0; Config 1.0; 10.1016/S0010-4655(98)00092-7
本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018年）