Abstract
The basic matrix library package (BML) provides a common application programming interface (API) for linear algebra and matrix functions in C and Fortran for quantum chemistry codes. The BML API is matrix format independent. Currently the dense, compressed sparse row, and ELLPACK-R sparse matrix data types are available, each with different implementations. We show how the second-order spectral projection (SP2) algorithm used to compute the electronic structure of a molecular system represented with a tight-binding Hamiltonian can be successfully implemented with the aid of this library.
Original language | English |
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Pages (from-to) | 6201-6219 |
Number of pages | 19 |
Journal | Journal of Supercomputing |
Volume | 74 |
Issue number | 11 |
DOIs | |
State | Published - Nov 1 2018 |
Funding
Acknowledgements This article was approved for unlimited release with the following LA-UR number: ’LA-UR-17-29481’. This library was developed using funding from: (1) Basic Energy Sciences (LANL2014E8AN) and the Laboratory Directed Research and Development Program of Los Alamos National Laboratory. To tests these developments we used resources provided by the Los Alamos National Laboratory Institutional Computing Program, which is supported by the U.S. Department of Energy National Nuclear Security Administration. (2) Exascale Computing Project (17-SC-20-SC), a collaborative effort of two U.S. Department of Energy organizations (Office of Science and the National Nuclear Security Administration) responsible for the planning and preparation of a capable exascale ecosystem, including software, applications, hardware, advanced system engineering, and early testbed platforms, in support of the nation’s exascale computing imperative. First and second authors have equally contributed to the manuscript. This article was approved for unlimited release with the following LA-UR number: ’LA-UR-17-29481’. This library was developed using funding from: (1) Basic Energy Sciences (LANL2014E8AN) and the Laboratory Directed Research and Development Program of Los Alamos National Laboratory. To tests these developments we used resources provided by the Los Alamos National Laboratory Institutional Computing Program, which is supported by the U.S. Department of Energy National Nuclear Security Administration. (2) Exascale Computing Project (17-SC-20-SC), a collaborative effort of two U.S. Department of Energy organizations (Office of Science and the National Nuclear Security Administration) responsible for the planning and preparation of a capable exascale ecosystem, including software, applications, hardware, advanced system engineering, and early testbed platforms, in support of the nation’s exascale computing imperative. First and second authors have equally contributed to the manuscript.
Keywords
- Matrix formats
- Matrix–matrix operations
- Quantum chemistry packages