Object-oriented construction of a multigrid electronic-structure code with Fortran 90

Abstract

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.

24 pages, 6 figures, to appear in Comput. Phys. Comm

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