Object-oriented construction of a multigrid electronic-structure code with Fortran 90. (English) Zbl 0966.65100
Authors’ 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 is presented.
Reviewer: Steve F.McCormick (Boulder)
MSC:
65N55 | Multigrid methods; domain decomposition for boundary value problems involving PDEs |
78A35 | Motion of charged particles |
78M20 | Finite difference methods applied to problems in optics and electromagnetic theory |
65N06 | Finite difference methods for boundary value problems involving PDEs |
35Q60 | PDEs in connection with optics and electromagnetic theory |
65Y20 | Complexity and performance of numerical algorithms |