학술논문
The basic matrix library (BML) for quantum chemistry.
Document Type
Article
Author
Source
Subject
*APPLICATION program interfaces
*QUANTUM chemistry
*LINEAR algebra
*MATRIX functions
*ELECTRONIC structure
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Language
ISSN
0920-8542
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. [ABSTRACT FROM AUTHOR]