Object-oriented construction of a multigrid electronic-structure code with Fortran 90
Yong-Hoon Kim, In-Ho Lee, Richard M. Martin
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.
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