Program to calculate pure angular momentum coefficients in jj-coupling ☆

Abstract
A program for computing pure angular momentum coefficients in relativistic atomic structure for any scalar one- and two-particle operator is presented. The program, written in Fortran 90/95 and based on techniques of second quantization, irreducible tensorial operators, quasispin and the theory of angular momentum, is intended to replace existing angular coefficient modules from GRASP92. The new module uses a different decomposition of the coefficients as sums of products of pure angular mome...

Title of program: ANCO
Catalogue Id: ADOO_v1_0

Nature of problem
The matrix elements of a one-electron tensor operator A^k of rank k with respect to a set of configuration state functions |gammai Ji> can be written Sigma ab tij^k(ab)(a|A^k|b) where the angular coefficients tij^k(ab) are independent of the operator A^k, i, j are CSF labels and a, b run over the relevant interacting orbital labels. Similarly, the matrix elements of the Dirac-Coulomb Hamiltonian can be written in the form Sigma ab tij^0(ab)(a|H^D|b) + Sigma k Sigma abcd Vij^k(abcd)X^k(abcd), whe ...

Versions of this program held in the CPC repository in Mendeley Data
ADOO_v1_0; ANCO; 10.1016/S0010-4655(01)00213-2
ADOO_v2_0; ANCO(2); 10.1016/S0010-4655(02)00589-1

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
本文提出了一套用于计算相对论原子结构中任意标量单粒子与双粒子算符的纯角动量系数的程序。该程序采用Fortran 90/95语言编写，基于二次量子化、不可约张量算符、准自旋以及角动量理论相关技术，旨在替代GRASP92中现有的角动量系数模块。新模块采用了不同于以往的系数分解方式，将其表示为纯角动量乘积之和……

程序名称：ANCO
目录编号：ADOO_v1_0

问题本质
针对一组组态态函数（configuration state functions，CSF）|γ_i J_i⟩，秩为k的单电子张量算符A^k的矩阵元可表示为∑_{a,b} t_{ij}^k(ab) ⟨a|A^k|b⟩，其中角动量系数t_{ij}^k(ab)与算符A^k无关，i、j为组态态函数标签，a、b遍历相关相互作用轨道标签。类似地，狄拉克-库仑哈密顿量的矩阵元可表示为∑_{a,b} t_{ij}^0(ab) ⟨a|H^D|b⟩ + ∑_k ∑_{a,b,c,d} V_{ij}^k(abcd) X^k(abcd)，其……

存放在Mendeley数据集中的CPC程序库内的该程序版本：
ADOO_v1_0；ANCO；10.1016/S0010-4655(01)00213-2
ADOO_v2_0；ANCO(2)；10.1016/S0010-4655(02)00589-1

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）