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

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

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 homogen...

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Veröffentlicht in:Computing in science & engineering 2002-05, Vol.4 (3), p.56-66
Hauptverfasser: Bahn, S.R., Jacobsen, K.W.
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Computation
Computer interfaces
Density functional theory
Eigenvalues and eigenfunctions
Electronic structure
Equations
Handles
Jacobian matrices
Legacy
Object oriented
Object oriented programming
Physics computing
Quantum mechanics
Wave functions
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Zusammenfassung: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.
ISSN:1521-9615
1558-366X
DOI:10.1109/5992.998641