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

Published: 1 January 1999| Version 1 | DOI: 10.17632/269vc7b2z5.1
Jin-Quan Chen, Jia-Lung Ping


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)



Computational Physics, Computational Method