Aquarius is a new computational framework for rapidly and efficiently implementing quantum chemical methods. The core concept which enables this is the representation of these methods as sequences of tensor operations. These tensor operations are then performed by a runtime-selected tensor contraction library. Aquarius provides a hierarchy of tensor objects along with a natural operator-based language which allows tensor operations to be expressed succinctly and efficiently. The tensor objects provide a generic interface based on a collections of �capabilities� � mini-interfaces for specific functionality, allowing the use of any tensor contraction back-end which supports the required interface. The final result of this is an extremely compact, readable, easy-to-write, and efficient implementation of any tensor-based quantum chemical method.In addition, Aquarius input is represented as a collection of �tasks� which the user desires to be performed. The tasks are internally specified as a directed acyclic graph (DAG) of data dependencies, in which each task has a list of required resources and a list of outputs. This allows for scheduling of independent tasks, either on a shared processor grid in a single job, in multiple jobs, or even on different computational systems. The number and type of tasks is unlimited, allowing for any number of calculations to be combined into a single input file and providing a way to naturally specify the dependencies and data flow between conventionally separate calculations.

Aquarius: Scalability and extensibility by design

248th National Meeting (2014)

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