Object-oriented construction of a multigrid electronic-structure code with Fortran 90
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.
multigrid electronic structure density-functional theory object-oriented programming fotran 90 scientific computing