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An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code
May/June 2002 (vol. 4 no. 3)
pp. 56-66
ASCII Text
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Sune R. Bahn, Karsten W. Jacobsen, "An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code," Computing in Science and Engineering, vol. 4, no. 3, pp. 56-66, May/June, 2002.
 
 
BibTex
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@article{ 10.1109/5992.998641,
author = {Sune R. Bahn and Karsten W. Jacobsen},
title = {An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code},
journal ={Computing in Science and Engineering},
volume = {4},
number = {3},
issn = {1521-9615},
year = {2002},
pages = {56-66},
doi = {http://doi.ieeecomputersociety.org/10.1109/5992.998641},
publisher = {IEEE Computer Society},
address = {Los Alamitos, CA, USA},
}
 
 
RefWorks Procite/RefMan/Endnote
x 
 
TY - MGZN
JO - Computing in Science and Engineering
TI - An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code
IS - 3
SN - 1521-9615
SP56
EP66
EPD - 56-66
A1 - Sune R. Bahn,
A1 - Karsten W. Jacobsen,
PY - 2002
KW - programming languages
KW - code
VL - 4
JA - Computing in Science and Engineering
ER -
 

The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level and flexible handle on the code without rewriting the underlying number-crunching code. They discuss design issues with respect to object reuse and extendibility as well as the advantages of homogeneous interfaces to multiple codes. The concrete implementation is illustrated in a class diagram and the use of the interface is demonstrated by calculations for a gold nanowire.

Index Terms:
programming languages, code
Citation:
Sune R. Bahn, Karsten W. Jacobsen, "An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code," Computing in Science and Engineering, vol. 4, no. 3, pp. 56-66, May-June 2002, doi:10.1109/5992.998641
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