关键词：耦合簇运动方程；张量约缩；独眼巨人张量框架；CCSD
摘 要：We present a distributed-memory numerical library (Cyclops Tensor Framework (CTF)) that automatically manages tensor blocking and redistribution to perform any user-specified contractions. CTF serves as the distributed memory contraction engine in Aquarius, a new program designed for high-accuracy and massively-parallel quantum chemical computations. Aquarius implements a range of coupled-cluster and related methods such as CCSD and CCSDT by writing the equations on top of a C++ templated domain-specific language.