Program packages for point groups and space groups with subgroup chain symmetry adaptation

Abstract A new program for point groups is released and the program package for space groups by Ping et al. (Comput. Phys. Commun. 52 (1989) 355) is upgraded. The characters, irreducible matrices and Clebsch-Gordan coefficients of any crystallographic point group G or space group G adapted to any canonical group chain G ⊂ H ⊂ K can be calculated ab initio for both single-valued and double-valued representations and tabulated with exact values in the form of √p/q exp (iπ√m/n) or √p/q exp (i cos^(-1)... Title of program: PGSG Catalogue Id: ABHE_v2_0 [ADKG] Nature of problem The program computes the characters, subgroup chain symmetry adapted irreducible representations (irreps) and Clebsch-Gordan (CG) coefficients of 32 point groups and the little-cogroups, as well as the grounded representations, the wave-vector selection rules in 230 space groups, for both single-valued and double-valued representations. The components of irreps of point groups are labeled by the Koster irrep labels [2] of the subgroups contained in the subgroup chain, and the subgroup chain can ... Versions of this program held in the CPC repository in Mendeley Data ABHE_v1_0; IR, CGC; 10.1016/0010-4655(89)90111-2 ABHE_v2_0; PGSG; 10.1016/S0010-4655(99)00201-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要 本研究发布了一款针对点群的全新程序，并对Ping等人发表于《计算机物理通讯（Comput. Phys. Commun.）》52 (1989) 355的空间群程序包进行了升级。本程序可从头计算（ab initio）任意适配于标准群链G⊂H⊂K的晶体学点群G或空间群G的特征标、不可约矩阵与Clebsch-Gordan（CG）系数，涵盖单值与双值表示，并以√p/q exp(iπ√m/n)或√p/q exp(i cos⁻¹...)的精确形式制表列出。
程序名称：PGSG
目录编号：ABHE_v2_0 [ADKG]
问题描述：本程序可针对单值与双值表示，计算32个点群以及小余群（little-cogroups）的、适配子群链对称性的不可约表示（irreducible representations, irreps）与Clebsch-Gordan（CG）系数；同时还可计算230个空间群中的基态表示、波矢选择定则。点群不可约表示的分量将通过子群链中所包含子群的Koster不可约表示标记（Koster irrep labels）进行标注，且子群链可……
Mendeley数据（Mendeley Data）库中CPC程序库收录的该程序版本如下：
ABHE_v1_0；IR、CGC；10.1016/0010-4655(89)90111-2
ABHE_v2_0；PGSG；10.1016/S0010-4655(99)00201-5
本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019）