The MCHF atomic-structure package

Abstract The programs, as described in Computational Atomic Structure: An MCHF Approach (C. Froese Fischer, T. Brage, and P. Jönsson, Institute of Physics (Bristol, 1997)) are collected into an atomic structure package. Included with the package are test examples with complete output of results. Also included are executable binaries for the Intel Linux operating system. The programs have previously been published separately except for a simple continuum CMCHF program with one continuum channel and ass... Title of program: ATSP_MCHF version 1.00 Catalogue Id: ADLY_v1_0 Nature of problem This package determines the energy and associated wave functions for states of atoms and ions in the multiconfiguration Hartree Fock (MCHF) approximation. Once radial functions have been determined, relativistic effects may be included through the diagonalization of the Breit-Pauli Hamiltonian. Given a wve function, various atomic properties can be computed such as E1, E2, .., M1, M2, ... transitions between LS or LSJ states, isotope shift constants, and hyperfine interactions. Autoionization an ... Versions of this program held in the CPC repository in Mendeley Data ADLY_v1_0; ATSP_MCHF version 1.00; 10.1016/S0010-4655(00)00009-6 ADLY_v2_0; ATSP2K; 10.1016/j.cpc.2007.01.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要 收录于《计算原子结构：MCHF方法》（C. Froese Fischer、T. Brage与P. Jönsson著，布里斯托尔物理研究所，1997年）的程序被汇编为一套原子结构程序包。本程序包附带完整输出结果的测试示例，同时提供适用于Intel Linux操作系统的可执行二进制文件。除仅含单个连续通道的简易连续介质CMCHF程序及相关未完整内容（原文截断）外，此前这些程序均已单独发表。

程序标题：ATSP_MCHF 版本1.00
目录编号：ADLY_v1_0
问题本质：本程序包基于多组态哈特利-福克（multiconfiguration Hartree Fock, MCHF）近似方法，计算原子及离子各能态的能量与对应波函数。在确定径向函数后，可通过对Breit-Pauli哈密顿量（Breit-Pauli Hamiltonian）进行对角化来引入相对论效应。若已知波函数，还可计算多种原子属性，例如LS或LSJ能态间的E1、E2……M1、M2……跃迁、同位素位移常数以及超精细相互作用。自电离及[内容原文截断]。

Mendeley数据集中CPC库收录的本程序版本：
ADLY_v1_0；ATSP_MCHF 版本1.00；DOI:10.1016/S0010-4655(00)00009-6
ADLY_v2_0；ATSP2K；DOI:10.1016/j.cpc.2007.01.006

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019）。