epspproc:用于ePolyScat电子分子散射计算的后处理套件

P. Hockett
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引用次数: 2

摘要

ePSproc提供了ePolyScat (ePS)的后处理结果的代码,ePolyScat (ePS)是Luchesse和同事(Gianturco et al. 1994)(Natalense和Lucchese 1999)开发并发布的一套用于计算量子散射问题的代码。R. Lucchese and Gianturco 2016)。ePS是解决散射问题的强大计算引擎,但其固有的复杂性,加上额外的后处理要求,从简单的可视化到更复杂的处理,包括基于ePS输出的进一步计算,对大多数研究人员来说是一个重大的障碍。epspproc旨在通过提供一系列读取、处理和绘制ePS输出的功能来降低这一障碍。由于ePS计算目前在AMO物理中有多种应用(见下文),ePSproc有望在社区中具有重要的重用潜力,既可以作为开始使用ePS的研究人员的基本工具集,也可以作为已经使用ePS的研究人员的更高级的后处理套件。ePSproc目前是为Matlab/Octave编写的,并通过Github分发:此https URL。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
ePSproc: Post-processing suite for ePolyScat electron-molecule scattering calculations
ePSproc provides codes for post-processing results from ePolyScat (ePS), a suite of codes for the calculation of quantum scattering problems, developed and released by Luchesse \& co-workers (Gianturco et al. 1994)(Natalense and Lucchese 1999)(R. R. Lucchese and Gianturco 2016). ePS is a powerful computational engine for solving scattering problems, but its inherent complexity, combined with additional post-processing requirements, ranging from simple visualizations to more complex processing involving further calculations based on ePS outputs, present a significant barrier to use for most researchers. ePSproc aims to lower this barrier by providing a range of functions for reading, processing and plotting outputs from ePS. Since ePS calculations are currently finding multiple applications in AMO physics (see below), ePSproc is expected to have significant reuse potential in the community, both as a basic tool-set for researchers beginning to use ePS, and as a more advanced post-processing suite for those already using ePS. ePSproc is currently written for Matlab/Octave, and distributed via Github: this https URL.
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