An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code

Authors:
Sune R. Bahn;Karsten W. Jacobsen
Affiliations:
-;-
Venue:
Computing in Science and Engineering
Year:
2002

Citing 5
Cited 0

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Making applications programmable

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Abstract

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.