TIMEDELn: A programme for the detection and parametrization of overlapping resonances using the time-delay method
TIMEDELn: A programme for the detection and parametrization of overlapping resonances using the time-delay method
复制标题
TIMEDELn：使用时间延迟方法检测和参数化重叠共振的程序
DOI：
10.1016/j.cpc.2017.01.005
复制
发表时间：
2017
影响因子：
6.3
通讯作者：
Little D
中科院分区：
文献类型：
--
作者：
Little D
TIMEDELn实现了从时延矩阵的最大特征值所显示的特征洛伦兹形式确定谐振参数的时延方法。TIMEDELn从输入K矩阵构造时延矩阵并分析其特征值。这个新版本实现了多共振拟合，可以串行运行，也可以作为具有三级并行性的高性能并行代码运行。TIMEDELn从散射计算中获取K矩阵，可以从文件中读取，也可以在动态调整的网格上计算，并计算时间延迟矩阵。然后将其对角化，最大的特征值表示散射粒子经历的最长时间延迟。共振在时间延迟中表现为特征洛伦兹形式：程序搜索时间延迟特征值的最大值，并在共振通过不同特征值时跟踪共振，分离重叠的共振。它还将计算数据拟合为洛伦兹形式，并输出谐振位置和宽度。任何剩余的重叠共振可以联合拟合。衰变进入明渠的分支比也可以找到。该程序可以串行运行或并行运行，有三个并行级别。新版本程序概要程序名称：TIMEDELn程序文件doi：http://dx.doi.org/10.17632/wmv4f42xnz.1Licencing条款：MIT程序语言：FORTRAN旧版本期刊参考：Computer Phys. Comms.，114，236-242（1998）.新的版本是否取代以前的版本？：是问题的性质：TIMEDELn检测和参数化共振，包括重叠共振，当提供散射问题的K矩阵时。解决方法：共振由时间延迟矩阵的最大少数特征值中的峰值来识别。新版本的原因：TIMEDELn包括一个新的过程来拟合多个重叠共振。它也被并行化以允许复杂系统（原子和分子）的研究和批量数据的生成。修订摘要：TIMEDELn分析时间延迟矩阵的最大特征值，并识别那些具有共振特征的特征，然后分离和拟合[6]。它已被模块化，调用外部库和用户提供的例程抽象，便于修改。它已经被并行化，可以选择特定的模块，允许多级并行结构或串行执行（如果喜欢）。它可以运行批量模拟“相似但不同”的计算限制：当计算或提供“目标”能量时，入射粒子的能量必须是（电子）是目前相对于最低供应的目标能量来定义的（基态），尽管专家用户或开发人员可以修改这一点。不寻常的功能：TIMEDEL n可以从用户提供的K矩阵文件中运行，也可以根据需要实现以生成这些矩阵。外部例程/库：Lapack [1]，Minpack [2]，替代选项（例如NAG [3]），MPI选项[4]附加注释：TIMEDEL n已作为UKRMol代码套件的一部分实施[7]。[1]E.安德森等人，LAPACKUsers' Guide，third edition，（Society for Industrial and Applied Mathematics，Philadelphia，PA，USA，1999）http：//www.netlib.org/lapack/[2] LMDIF 1 and dependencies，MINPACK Fortran numerical library（University of芝加哥加哥，阿贡National Laboratory，USA.
TIMEDELnimplements the time-delay method of determining resonance parameters from the characteristic Lorentzian form displayed by the largest eigenvalues of the time-delay matrix.TIMEDELnconstructs the time-delay matrix from input K-matrices and analyses its eigenvalues. This new version implements multi-resonance fitting and may be run serially or as a high performance parallel code with three levels of parallelism.TIMEDELntakes K-matrices from a scattering calculation, either read from a file or calculated on a dynamically adjusted grid, and calculates the time-delay matrix. This is then diagonalized, with the largest eigenvalue representing the longest time-delay experienced by the scattering particle. A resonance shows up as a characteristic Lorentzian form in the time-delay: the programme searches the time-delay eigenvalues for maxima and traces resonances when they pass through different eigenvalues, separating overlapping resonances. It also performs the fitting of the calculated data to the Lorentzian form and outputs resonance positions and widths. Any remaining overlapping resonances can be fitted jointly. The branching ratios of decay into the open channels can also be found. The programme may be run serially or in parallel with three levels of parallelism. The parallel code modules are abstracted from the main physics code and can be used independently.New version programme summaryProgramme Title:TIMEDELnProgramme Files doi:http://dx.doi.org/10.17632/wmv4f42xnz.1Licencing provisions:MITProgramming language:FORTRANJournal reference of previous version: Computer Phys. Comms.,114, 236–242 (1998).Does the new version supersede the previous version?:YesNature of problem:TIMEDELndetects and parametrizes resonances, including overlapping resonances when provided with the K-matrix of the scattering problem.Solution method:Resonances are identified by peaks in the largest few eigenvalues of the time-delay matrix.Reasons for the new version:TIMEDELnincludes a new procedure for fitting multiple overlapping resonances. It has also been parallelized to allow studies of complex systems (atoms and molecules) and generation of bulk data.Summary of revisions:TIMEDELnanalyses the largest eigenvalues of the time-delay matrix and identifies those with resonance features which are then separated and fitted [6]. It has been modularized with calls to external libraries and user supplied routines abstracted for ease of modification. It has been parallelized, with a choice of a specific module allowing multi-level parallel structures or serial execution if preferred. It can run bulk simulations of ‘similar but different’ calculations (for example, varying fixed-nuclear geometries).Restrictions:When ‘target’ energies are calculated or supplied, the energy of the incident particle (electron) is currently defined with respect to the lowest supplied target energy (the ground state), although an expert user or developer would be able to modify this.Unusual features:TIMEDELncan be run from a user-supplied file for K-matrices or can be implemented to generate these as required.External routines/libraries:Lapack [1], Minpack [2], options for alternatives (e.g. NAG [3]), option for MPI [4]Additional comments:TIMEDELnhas been implemented as part of the UKRMol suite of codes [7].[1]E. Anderson et al.,LAPACKUsers’ Guide, third edition, (Society for Industrial and Applied Mathematics, Philadelphia, PA, USA, 1999) http://www.netlib.org/lapack/[2]LMDIF1 and dependencies, MINPACK Fortran numerical library (University of Chicago, Argonne National Laboratory, USA …
登录
查看更多内容
N2 单线态和三线态连续态的 R 矩阵研究
DOI：
10.1088/0953-4075/47/10/105204
发表时间：
2014
期刊：
Journal of Physics B: Atomic, Molecular and Optical Physics
影响因子：
--
作者：
D. A. Little;J. Tennyson
通讯作者：
J. Tennyson
DOI：
10.1088/0953-4075/31/4/027
发表时间：
1998
期刊：
Journal of Physics B
影响因子：
--
作者：
D. Stibbe;J. Tennyson
通讯作者：
J. Tennyson
复杂能量 R 矩阵理论中的多通道共振
DOI：
10.1088/0953-4075/26/18/010
发表时间：
1993
期刊：
Journal of Physics B
影响因子：
--
作者：
C. Noble;M. Dörr;P. Burke
通讯作者：
P. Burke
共振的时滞矩阵分析：在正电子负离子中的应用
DOI：
--
发表时间：
2004
期刊：
Journal of Physics B 37
影响因子：
--
作者：
A.Igarashi;I.Shimamura
通讯作者：
I.Shimamura
DOI：
10.1140/epjp/i2013-13082-4
发表时间：
2013
期刊：
The European Physical Journal Plus
影响因子：
--
作者：
T. Sochi;P. J. Storey
通讯作者：
P. J. Storey