BSR: B-spline atomic R-matrix codes
BSR: B-spline atomic R-matrix codes
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DOI：
10.1016/j.cpc.2005.10.006
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发表时间：
2006-02
期刊：
影响因子：
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通讯作者：
O. Zatsarinny
中科院分区：
文献类型：
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作者：
O. Zatsarinny
BSR 是使用 B 样条 R 矩阵方法计算原子连续过程的通用程序，包括电子原子和电子离子散射，以及束缚跃迁、光电离和极化率等辐射过程。计算可以通过包含 Breit-Pauli 哈密顿量项以 LS 耦合或中间耦合方案进行。新版本程序摘要： 程序标题：BSR 目录标识符：ADWY 程序摘要 URL：http://cpc.cs.qub.ac.uk/summaries/ADWY 程序可从：北爱尔兰贝尔法斯特女王大学 CPC 程序图书馆 测试该程序的计算机：Microway Beowulf 集群；康柏贝奥武夫集群； DEC Alpha工作站；新版本测试所用的 DELL PC 操作系统：UNIX、Windows XP 使用的编程语言：FORTRAN 95 使用典型数据执行所需的内存：通常为 256–512 Mwords。由于所有主要维度都是可分配的，可用内存定义了问题的最大复杂度。 一个字的位数：8 使用的处理器数量：1 代码是否已矢量化或并行化？：否 分布式程序中的行数，包括测试数据等：69 943 分布式程序中的字节数，包括测试数据等：746 450 使用的外设：暂存盘存储；永久磁盘存储 分发格式：tar.gz 物理问题的性质：该程序使用 R 矩阵方法来计算电子-原子和电子-离子碰撞过程，并提供计算辐射数据、光电离等的选项。计算可以在 LS 耦合或中间耦合方案中执行，并可选择在哈密顿量中包含 Breit-Pauli 项。求解方法：采用R矩阵法[P.G.伯克，K.A. Berrington，《原子和分子过程：R 矩阵方法》，IOP 出版社，布里斯托尔，1993 年； PG伯克，W.D. 罗布，Adv。在。摩尔。物理。 11（1975）143； K.A.伯灵顿，W.B.艾斯纳，P.H.诺灵顿，计算机。物理。通讯。 92（1995）290]。
BSR is a general program to calculate atomic continuum processes using the B-spline R-matrix method, including electron–atom and electron–ion scattering, and radiative processes such as bound–bound transitions, photoionization and polarizabilities. The calculations can be performed in LS-coupling or in an intermediate-coupling scheme by including terms of the Breit–Pauli Hamiltonian. NEW VERSION PROGRAM SUMMARY: Title of program: BSR Catalogue identifier: ADWY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWY Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computers on which the program has been tested: Microway Beowulf cluster; Compaq Beowulf cluster; DEC Alpha workstation; DELL PC Operating systems under which the new version has been tested: UNIX, Windows XP Programming language used: FORTRAN 95 Memory required to execute with typical data: Typically 256–512 Mwords. Since all the principal dimensions are allocatable, the available memory defines the maximum complexity of the problem No. of bits in a word: 8 No. of processors used: 1 Has the code been vectorized or parallelized?: no No. of lines in distributed program, including test data, etc.: 69 943 No. of bytes in distributed program, including test data, etc.: 746 450 Peripherals used: scratch disk store; permanent disk store Distribution format: tar.gz Nature of physical problem: This program uses the R-matrix method to calculate electron–atom and electron–ion collision processes, with options to calculate radiative data, photoionization, etc. The calculations can be performed in LS-coupling or in an intermediate-coupling scheme, with options to include Breit–Pauli terms in the Hamiltonian. Method of solution: The R-matrix method is used [P.G. Burke, K.A. Berrington, Atomic and Molecular Processes: An R-Matrix Approach, IOP Publishing, Bristol, 1993; P.G. Burke, W.D. Robb, Adv. At. Mol. Phys. 11 (1975) 143; K.A. Berrington, W.B. Eissner, P.H. Norrington, Comput. Phys. Comm. 92 (1995) 290].