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An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code
May/June 2002 (vol. 4 no. 3)
pp. 56-66

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.

Index Terms:
programming languages, code
Citation:
Sune R. Bahn, Karsten W. Jacobsen, "An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code," Computing in Science and Engineering, vol. 4, no. 3, pp. 56-66, May-June 2002, doi:10.1109/5992.998641
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