Sharing electronic structure and crystallographic data with ETSF_IO

被引:8
作者
Caliste, D. [1 ]
Pouillon, Y. [1 ,2 ]
Verstraete, M. J. [3 ]
Olevano, V. [4 ,5 ,6 ]
Gonze, X. [1 ]
机构
[1] Catholic Univ Louvain, B-1348 Louvain, Belgium
[2] Univ Basque Country, EHU, Donostia San Sebastian, Spain
[3] Univ York, York YO10 5DD, N Yorkshire, England
[4] Ecole Polytech, CNRS, CEA, LSI, F-91128 Palaiseau, France
[5] CNRS, Inst Neel, Grenoble, France
[6] Univ Grenoble 1, Grenoble, France
基金
澳大利亚研究理事会;
关键词
NetCDF; ETSF; Electronic structure; Crystallographic data;
D O I
10.1016/j.cpc.2008.05.007
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
We present a library of routines whose main goal is to read and write exchangeable files (NetCDF file format) storing electronic structure and crystallographic information. It is based on the specification agreed inside the European Theoretical Spectroscopy Facility (ETSF). Accordingly, this library is nicknamed ETSF_IO. The purpose of this article is to give both an overview of the ETSF_IO library and a closer look at its usage. ETSF_IO is designed to be robust and easy to use, close to Fortran read and write routines. To facilitate its adoption, a complete documentation of the input and output arguments of the routines is available in the package, as well as six tutorials explaining in detail various possible uses of the library routines.
引用
收藏
页码:748 / 758
页数:11
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