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arxiv: physics/9911031 · v1 · pith:NJHHUAPZnew · submitted 1999-11-15 · ⚛️ physics.comp-ph · cond-mat.mtrl-sci

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

classification ⚛️ physics.comp-ph cond-mat.mtrl-sci
keywords multigridobject-orientedcodedensity-functionalelectronic-structurefortranimplementationone-way
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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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