期刊
COMPUTING IN SCIENCE & ENGINEERING
卷 4, 期 3, 页码 56-66出版社
IEEE COMPUTER SOC
DOI: 10.1109/5992.998641
关键词
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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.
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