Libxc related improvements

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6 months 4 weeks ago #1444 by susilehtola
Libxc related improvements was created by susilehtola
The manual has an obsolete citation for Libxc

[149] Miguel A. L. Marques, Micael J. T. Oliveira, and Tobias Burnus: Libxc: A library of exchange and correlation functionals for density functional theory, Comput. Phys. Commun. 183, 2272 (2012).

which hasn't reflected the state-of-the-art in the library for many years. The up-to-date citation is

S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, Recent developments in LIBXC — a comprehensive library of functionals for density functional theory, SoftwareX 7, 1 (2018). doi:10.1016/j.softx.2017.11.002

which should be cited in any publication employing Libxc; this should be made clearer in the MRCC manual. The site for the libxc manual has also moved.

I haven't been able to get MRCC to run as of yet, but glancing through the sources, it appears that some features of Libxc aren't yet supported. Importantly, Libxc contains version and citation information for the employed version of Libxc with the xc_version_string(), xc_reference(), and xc_reference_doi() functions, whose contents should be printed out by the calling program. Libxc also contains a bibliography of references for the functionals, which are provided by the xc_f03_func_reference_get_ref() and xc_f03_func_reference_get_doi() functions.

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