An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code

SR Bahn,KW Jacobsen

Computing in Science and Engineering (CiSE)（2002）SCI 4区

Tech Univ Denmark

被引用1233|浏览16

摘要

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.

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关键词

Computer interfaces,Physics computing,Quantum mechanics,Wave functions,Eigenvalues and eigenfunctions,Equations,Chemistry,Density functional theory,Jacobian matrices,Object oriented programming