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
本数据集收录了《计算原子结构：多组态哈特利-福克方法（Computational Atomic Structure: An MCHF Approach）》（C. Froese Fischer、T. Brage与P. Jönsson著，布里斯托尔物理研究所，1997年）中描述的程序，将其整合为一套原子结构软件包。随软件包附赠包含完整结果输出的测试示例，同时提供适配英特尔Linux操作系统的可执行二进制文件。除一款仅含单个连续通道的简易连续介质多组态哈特利-福克（Continuum MCHF, CMCHF）程序及……外，其余程序此前均已单独发表。

程序名称：ATSP_MCHF 版本1.00
目录编号：ADLY_v1_0

待解决问题
本软件包可基于多组态哈特利-福克（Multiconfiguration Hartree Fock, MCHF）近似方法，计算原子及离子各能级的能量与对应波函数。在确定径向波函数后，可通过对Breit-Pauli哈密顿量进行对角化以纳入相对论效应。基于所得波函数，还可计算多种原子物理性质，例如LS或LSJ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。自电离与……

孟德尔数据集（Mendeley Data）中的CPC程序库收录的本程序版本如下：
ADLY_v1_0；ATSP_MCHF 版本1.00；10.1016/S0010-4655(00)00009-6
ADLY_v2_0；ATSP2K；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年）。