Journal
JOURNAL OF SUPERCOMPUTING
Volume 74, Issue 11, Pages 6201-6219Publisher
SPRINGER
DOI: 10.1007/s11227-018-2533-0
Keywords
Matrix formats; Matrix-matrix operations; Quantum chemistry packages
Categories
Funding
- Basic Energy Sciences of Los Alamos National Laboratory [LANL2014E8AN]
- U.S. Department of Energy National Nuclear Security Administration
- U.S. Department of Energy [17-SC-20-SC]
- Laboratory Directed Research and Development Program of Los Alamos National Laboratory
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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.
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