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 |
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| container_title | Computing in science & engineering |
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| creator | Bahn, S.R. Jacobsen, K.W. |
| description | 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. |
| doi_str_mv | 10.1109/5992.998641 |
| format | Article |
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| ispartof | Computing in science & engineering, 2002-05, Vol.4 (3), p.56-66 |
| issn | 1521-9615 1558-366X |
| language | eng |
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| source | IEEE Electronic Library (IEL) |
| subjects | 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 |
| title | An object-oriented scripting interface to a legacy electronic structure code |
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