Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code
Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code
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DOI：
10.1016/j.cpc.2014.09.019
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发表时间：
2015-02-01
影响因子：
6.3
通讯作者：
Skylaris, Chris-Kriton
中科院分区：
文献类型：
--
作者：
Russell, Francis P.;Wilkinson, Karl A.;Skylaris, Chris-Kriton
3D数据集的傅立叶插值在许多领域都是一个性能关键的操作，包括某些形式的图像处理和基于平面波基组的密度泛函理论（DFT）量子化学代码，本文的目标是。在本文中，我们描述了三种不同的算法，用于执行此操作建立从标准的离散傅立叶变换操作，并推导出理论运算计数。比较的算法包括最简单的实现和两个利用技术，如相移和零填充的知识，以减少计算成本。通过库实现（TINTL），我们探讨这些算法的性能特点和不同的实现选择对实际硬件的性能影响。我们提出的线性缩放DFT代码ONETEP内的比较，我们取代现有的插值实现与我们的库实现配置选择最有效的算法。在ONETEP傅立叶插值阶段，我们展示了超过1.55倍的速度提升。(C)2014作者由爱思唯尔公司出版
The Fourier interpolation of 3D data-sets is a performance critical operation in many fields, including certain forms of image processing and density functional theory (DFT) quantum chemistry codes based on plane wave basis sets, to which this paper is targeted. In this paper we describe three different algorithms for performing this operation built from standard discrete Fourier transform operations, and derive theoretical operation counts. The algorithms compared consist of the most straightforward implementation and two that exploit techniques such as phase-shifts and knowledge of zero padding to reduce computational cost. Through a library implementation (TINTL) we explore the performance characteristics of these algorithms and the performance impact of different implementation choices on actual hardware. We present comparisons within the linear-scaling DFT code ONETEP where we replace the existing interpolation implementation with our library implementation configured to choose the most efficient algorithm. Within the ONETEP Fourier interpolation stages, we demonstrate speed-ups of over 1.55 x. (C) 2014 The Authors. Published by Elsevier B.V.