The grasp2K relativistic atomic structure package
The grasp2K relativistic atomic structure package
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DOI：
10.1016/j.cpc.2007.06.002
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发表时间：
2007-10-01
影响因子：
6.3
通讯作者：
Grant, I. P.
中科院分区：
文献类型：
--
作者：
Joensson, P.;He, X.;Grant, I. P.
本文介绍了一个通用的相对论原子结构通用程序包GRASP2K。它是由[F A.Parpia，C.Froese Fischer，I.P.Grant，Comput]对GRASP92包的修改和扩展。太棒了。通讯。94(1996)249]。为了保持连贯性，包括了两个版本。版本I保留了用于波函数和展开系数的GRASP92格式，但不再需要进行预处理，并且引入了更多的默认选项。修改消除了一些错误，提高了稳定性，简化了交互使用。跃迁代码已扩展到初态和终态具有不同轨道集的情况。增加了几个实用程序。版本1为所有J和奇偶数构造单个交互矩阵，而版本2将每个J和奇偶数视为单独的矩阵。这种块结构导致了存储器使用的减少和相当短的特征向量。已经为这种格式开发了其他工具。版本2的CPU密集型部分已使用MPI并行化。该包包括一个依赖于环境变量的“make”工具。这使得将应用程序移植到不同平台变得更容易。当前版本支持32位Linux和ibmSP环境，前者与许多Unix系统兼容。本报告将对该程序包的功能和程序/数据流进行更详细的说明。
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 I 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, improved the stability, and simplified interactive use. The transition code has been extended to cases where the initial and final states have different orbital sets. Several utility programs have been added. Whereas Version I constructs a single interaction matrix for all the J's and parities, Version 2 treats each J and parity as a separate matrix. This block structure results in a reduction of memory use and considerably shorter eigenvectors. Additional tools have been developed for this format. The CPU intensive parts of Version 2 have been parallelized using MPI. The package includes a "make" facility that relies on environment variables. These make it easier to port the application to different platforms. The present version supports the 32-bit Linux and ibmSP environments where the former is compatible with many Unix systems. Descriptions of the features and the program/data flow of the package will be given in some detail in this report.