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

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2 Author(s)
S. R. Bahn ; Dept. of Phys., Tech. Univ. Denmark, Lyngby, Denmark ; K. W. Jacobsen

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 the design issues and advantages of homogeneous interfaces

Published in:

Computing in Science & Engineering  (Volume:4 ,  Issue: 3 )