An object-oriented scripting interface to a legacy electronic structure code

Sune Rastad Bahn, Karsten Wedel Jacobsen

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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 design issues and the advantages of homogeneous interfaces.
Original languageEnglish
JournalComputing in Science & Engineering
Issue number3
Pages (from-to)56-66
Publication statusPublished - 2002

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