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New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock
Andrey Asadchev1, Mark S Gordon1
1Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States.
Abstract:
In this article, a new multithreaded Hartree-Fock CPU/GPU method is presented which utilizes automatically generated code and modern C++ techniques to achieve a significant improvement in memory usage and computer time. In particular, the newly implemented Rys Quadrature and Fock Matrix algorithms, implemented as a stand-alone C++ library, with C and Fortran bindings, provides up to 40% improvement over the traditional Fortran Rys Quadrature. The C++ GPU HF code provides approximately a factor of 17.5 improvement over the corresponding C++ CPU code.
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