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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories
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Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories

机译：Tensor压缩引擎：配置交互，耦合集群和多体扰动理论的抽象和自动并行实现

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摘要

We have developed a symbolic manipulation program and program generator (tensor contraction engine or TCE) that abstracts and automates the time-consuming, error-processes of deriving the working equations of a well-defined model of second-quantized many-electron theories and synthesizing efficient parallel computer programs on the basis of these equations. Provied an ansatz of a many-electron theory model, TCE performs valid contractions of creation and annihilation operators according to Wick's theorem, consolidates identical terms, and reduces the expressions into the form of multiple tensor contractions acted upon by permutation operators. It subsequently determines the binary contraction order for each multiple tensor contraction with the minimal operation and memory cost, factorizes common binary contractions (defines intermediate tensors), and identifies reusable intermediates. The resulting ordered list of binary tensor contractions, additions, and index permutations is translated into an optimized program that is combined with the NWCHEM and UTCHEM computational chemistry software packages. The programs synthesized by TCE take advantage of spin symmetry (within the spin-orbital formalisms), real Abelian point-group symmetry, and index permutation symmetry at every stage of the calculations to minimize the number of arithmetic operations and storage requirement, adjust the peak local memory usage by index-range tiling, and support parallel I/O interfaces and dynamic load balancing for parallel executions. We demonstrate the utility of TCE through automatic derivation and implementation of parallel programs for a range of predictive computational methods-configuration-interaction theory (CISD, CISDT, CISDTQ), generalized many-body perturbation theory [MBPT(2), MBPT(3), MBPT(4)], and coupled-cluster theory (LCCD, CCD, LCCSD, CCSD, QCISD, CCSDT, and CCSDTQ), some for the first time-and discuss the performance of the implemented programs.
机译：我们已经开发了一种符号操纵程序和程序生成器（张量收缩引擎或TCE），该程序抽象化了费时的错误过程，并自动进行了精确的二次量子化多电子理论模型的工作方程的推导并进行合成基于这些方程的高效并行计算机程序。 TCE提供了多电子理论模型的ansatz，可根据Wick定理执行有效的创建和an灭算符的收缩，合并相同的项，并将表达式简化为排列算符所作用的多个张量收缩的形式。随后，它以最小的操作和内存成本确定每个多重张量收缩的二进制收缩顺序，分解常见的二进制收缩（定义中间张量），并标识可重用的中间物。二进制张量收缩，加法和索引置换的结果有序列表将转换为与NWCHEM和UTCHEM计算化学软件包结合在一起的优化程序。由TCE合成的程序在计算的每个阶段都利用了自旋对称性（在自旋轨道形式中），真实的Abelian点群对称性和索引置换对称性，以最大程度地减少算术运算和存储需求，调整峰值通过索引范围切片来使用本地内存，并支持并行I / O接口和用于并行执行的动态负载平衡。我们通过自动推导和并行程序的实现，证明了TCE的实用性，适用于一系列预测计算方法-配置-相互作用理论（CISD，CISDT，CISDTQ），广义多体摄动理论[MBPT（2），MBPT（3） ，MBPT（4）]和耦合群集理论（LCCD，CCD，LCCCD，CCSD，QCISD，CCSDT和CCSDTQ），这是第一次，并且讨论了已实现程序的性能。

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