This talk will present our progress with developing a general-purpose tensor algebra library (libtensor). This software serves as a computational back-end for several methods in the Q-Chem electronic structure package, including algebraic diagrammatic construction (ADC) and coupled cluster theory (CC). The range of applicability of libtensor is not limited to electronic structure theory as the library can be used for any calculations that can be cast in terms of tensor operations. I will present our latest improvement in libtensor, the abstraction of tensor types in the expressions interface. This paves the way for single-source programmed mathematical expressions to be used with various existing and future tensor representations (block tensors, distributed tensors, etc.) In addition, it enables one to analyze and optimize expressions for objectives such as minimum operation count and memory use. The new interface also allows for lazy evaluation of tensor expressions. In this presentation I will discuss the strategies, algorithms and ideas we use for computing tensor expressions in shared memory, distributed memory, and massively parallel environments. Benchmark calculations will be used to demonstrate the performance.

General-purpose tensor algebra software library (libtensor)

248th National Meeting (2014)

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