期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 131, 期 1-2, 页码 10-25出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(00)00056-4
关键词
electronic structure; density-functional theory; multigrid; object-oriented programming; Fotran 90; scientific computing
We describe the object-oriented implementation of a higher-order finite-difference density-functional code in Fortran 90. Object-oriented models of grid and related objects are constructed and employed for the implementation of an efficient one-way multigrid method we have recently proposed for the density-functional electronic-structure calculations. Detailed analysis of performance and strategy of the one-way multigrid scheme will be presented. (C) 2000 Elsevier Science B.V. All rights reserved.
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