ANALISIS EMPIRICO DE ALGORITMOS DE INVERSION DE MATRICES, APLICADOS AL CALCULO DE PROPIEDADES MOLECULARES

MARÍA V. GODOY; PATRICIO F. PROVASI; GUSTAVO A. AUCAR

FACENA

FACULTAD DE CIENCIAS EXACTAS Y NATURALES Y AGRIMENSURA, UNIVERSIDAD NACIONAL DEL NORDESTE

Lugar: Corrientes; Año: 2000 vol. 16 p. 19 - 30

0325-4216

In this article, the performance of two algorithms for matrix inversion are evaluated considering as a parameter the times of execution: one traditionally used in the calculations of molecular properties and a new one implemented in our research group, that makes use of a series development of matrix elements. Different platforms, operating sistems, compilers and subroutines of lineal algebra (BLAS) were investigated. Calculations for model compounds that require the treatment of matrix containing a number of elements between 80.000 and 4.000.000 was carried out. The calculation of molecular properties of both, singlet and triplet type was used to evaluate the execution time of these algorithms. It was observed that the performance of the series algorithm increases when the dimension of the given matrix grows. For all plataforms, a gainful performance of the series was obtained, compared to the tradicional algorithm.