Object-oriented construction of a multigrid electronic-structure code withFortran 90

Authors
Kim, YH Lee, IH Martin, RM
Citation
Yh. Kim et al., Object-oriented construction of a multigrid electronic-structure code withFortran 90, COMP PHYS C, 131(1-2), 2000, pp. 10-25
Citations number
28
Categorie Soggetti
Physics
Journal title
COMPUTER PHYSICS COMMUNICATIONS
ISSN journal
00104655 → ACNP
Volume
131
Issue
1-2
Year of publication
2000
Pages
10 - 25
Database
ISI
SICI code
0010-4655(20000901)131:1-2<10:OCOAME>2.0.ZU;2-E
Abstract
We describe the object-oriented implementation of a higher-order finite-dif ference density-functional code in Fortran 90. Object-oriented models of gr id 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.