Sharing electronic structure and crystallographic data with ETSF_IO

TitleSharing electronic structure and crystallographic data with ETSF_IO
Publication TypePalaiseau Article
Acknowledgements

Nanoquanta

Author Address

{[}Caliste, D.; Pouillon, Y.; Gonze, X.] Univ Catholique Louvain, B-1348 Louvain, Belgium. {[}Pouillon, Y.] Univ Pais Vasco, EHU, Donostia San Sebastian, Spain. {[}Verstraete, M. J.] Univ York, York YO10 5DD, N Yorkshire, England. {[}Olevano, V.] Ecole Polytech, CNRS, CEA, LSI, F-91128 Palaiseau, France. {[}Olevano, V.] CNRS, Inst Neel, Grenoble, France. {[}Olevano, V.] Univ Grenoble 1, Grenoble, France.

DOI10.1016/j.cpc.2008.05.007
Caliste, D, Pouillon, Y, Verstraete, MJ, Olevano, V, Gonze, X
Year of Publication2008
JournalCOMPUTER PHYSICS COMMUNICATIONS
Volume179
URLhttp://dx.doi.org/10.1016/j.cpc.2008.05.007
KeywordsNetCDF; ETSF; Electronic structure; Crystallographic data, paper
Abstract

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 ETSFİO. The purpose of this article is to give both an overview of the ETSFİO library and a closer look at its usage. ETSFİO 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.

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