Object-oriented construction of a multigrid electronic-structure code with Fortran 90
Computational Physics
2016-01-01 v1 Materials Science
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.
Cite
@article{arxiv.physics/9911031,
title = {Object-oriented construction of a multigrid electronic-structure code with Fortran 90},
author = {Yong-Hoon Kim and In-Ho Lee and Richard M. Martin},
journal= {arXiv preprint arXiv:physics/9911031},
year = {2016}
}
Comments
24 pages, 6 figures, to appear in Comput. Phys. Comm