Title :
An object-oriented scripting interface to a legacy electronic structure code
Author :
Bahn, Sune R. ; Jacobsen, Karsten W.
Author_Institution :
Dept. of Phys., Tech. Univ. Denmark, Lyngby, Denmark
Abstract :
The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level, flexible handle on the code without rewriting the underlying number-crunching code. The authors also discuss the design issues and advantages of homogeneous interfaces
Keywords :
object-oriented databases; object-oriented programming; physics computing; user interfaces; density functional theory code; legacy code; object-oriented databases; object-oriented programming; scripting interface; user interface; Chemistry; Computer interfaces; Density functional theory; Eigenvalues and eigenfunctions; Equations; Jacobian matrices; Object oriented programming; Physics computing; Quantum mechanics; Wave functions;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/5992.998641
