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

被引：1170

作者：

Bahn, SR ^{[1
]}

Jacobsen, KW ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, CAMP, DK-2800 Lyngby, Denmark

来源：

COMPUTING IN SCIENCE & ENGINEERING | 2002年 / 4卷 / 03期

关键词：

D O I：

10.1109/5992.998641

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

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 design issues and the advantages of homogeneous interfaces.

引用

页码：56 / 66

页数：11

共 20 条

[1]

Amara P, 1999, COMPUTATIONAL MOL BI

[2]

Beazley DM, 1997, COMPUT PHYS, V11, P230

[3] Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel [J].

Bendtsen, C ;

Nielsen, OH ;

Hansen, LB .

APPLIED NUMERICAL MATHEMATICS, 2001, 37 (1-2) :189-199

[4]

Dubois P. F., 1994, Computers in Physics, V8, P70

[5] WHY GOLD IS THE NOBLEST OF ALL THE METALS [J].

HAMMER, B ;

NORSKOV, JK .

NATURE, 1995, 376 (6537) :238-240

[6]

Hinsen K, 2000, J COMPUT CHEM, V21, P79, DOI 10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO

[7]

2-B

[8] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[9] Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen [J].

Horch, S ;

Lorensen, HT ;

Helveg, S ;

Lægsgaard, E ;

Stensgaard, I ;

Jacobsen, KW ;

Norskov, JK ;

Besenbacher, F .

NATURE, 1999, 398 (6723) :134-136

[10] INTERATOMIC INTERACTIONS IN THE EFFECTIVE-MEDIUM THEORY [J].

JACOBSEN, KW ;

NORSKOV, JK ;

PUSKA, MJ .

PHYSICAL REVIEW B, 1987, 35 (14) :7423-7442

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