Issue No. 03 - May/June (2002 vol. 4)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/5992.998641
<p>The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level and flexible handle on the code without rewriting the underlying number-crunching code. They discuss design issues with respect to object reuse and extendibility as well as the advantages of homogeneous interfaces to multiple codes. The concrete implementation is illustrated in a class diagram and the use of the interface is demonstrated by calculations for a gold nanowire.</p>
programming languages, code
S. R. Bahn and K. W. Jacobsen, "An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code," in Computing in Science & Engineering, vol. 4, no. , pp. 56-66, 2002.