The grasp2K relativistic atomic structure package

Abstract This paper describes grasp2K, a general-purpose relativistic atomic structure package. It is a modification and extension of the GRASP92 package by [F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. 94 (1996) 249]. For the sake of continuity, two versions are included. Version 1 retains the GRASP92 formats for wave functions and expansion coefficients, but no longer requires preprocessing and more default options have been introduced. Modifications have eliminated some errors, i... Title of program: grasp2K Catalogue Id: ADZL_v1_0 Nature of problem Prediction of atomic spectra - atomic energy levels, oscillator strengths, and radiative decay rates - using a 'fully relativistic' approach. Versions of this program held in the CPC repository in Mendeley Data ADZL_v1_0; grasp2K; 10.1016/j.cpc.2007.06.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本文介绍了grasp2K——一款通用相对论原子结构程序包。该程序包是对F.A. Parpia、C. Froese Fischer与I.P. Grant等人发表于《Comput. Phys. Comm.》第94卷（1996年）第249页的GRASP92程序包的改进与扩展。为保障延续性，本次发布包含两个版本：版本1保留了GRASP92的波函数与展开系数格式，但不再需要预处理，且新增了更多默认配置项。本次改进修复了部分错误，…… 程序名称：grasp2K 目录编号：ADZL_v1_0 问题属性 采用“全相对论”方法预测原子光谱，具体包括原子能级、振子强度与辐射衰变速率。 Mendeley数据集中CPC库收录的本程序版本：ADZL_v1_0；grasp2K；10.1016/j.cpc.2007.06.002 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）

搜集汇总

背景与挑战

背景概述

该数据集是grasp2K相对论原子结构软件包，用于预测原子光谱，包括能级、振子强度和辐射衰变率，采用完全相对论方法。它是基于GRASP92的修改扩展版本，简化了预处理并引入了更多默认选项，版本为ADZL_v1_0。