[Pw_forum] QE interface with LIBXC
marchywka at hotmail.com
Mon Apr 21 21:38:59 CEST 2014
> Date: Mon, 21 Apr 2014 14:48:03 -0400
> From: ananyamondol3 at gmail.com
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] QE interface with LIBXC
> Hi QE users,
> Dose anyone have the LIBXC version of Quantum espresso?
> I don't get any response from the authors of the QE interface with libxc.
> Thanking You
I have no idea about this specific issue but I was trying to put together an interface
for lbxc that was more or less portable to other libraries and programs. That is, it
is a name-value interface which would seem to be slow compared to more direct
interfaces but I think it separates the slow stuff from the computations and
can provide a better interface while preserving the intended performance.
In the c++ implementation, the base classes provided general features for
things like dumping citations to things you actually use or getting commentary
that would otherwise be too cumbersome to include in main code.
If you are interesting in this general topic, see my posts on the libxc mail list.
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