[Pw_forum] Joining PWSCF development

[Andrea Ferretti]

Hi Norbert,

I do not know if this is relevant to your work, but you 
may want to have a look at the QExml lib ( ~espresso/PP/qexml.f90 ), 
which is meant to provide general purpose tools to read the xml-like 
datafiles written by QE (which include massive wfc data when wf_collect 
is set to .TRUE.)

Hope this helps
Andrea

>
>       Hello everybody!
>
>       I have just taken on a new project at the University College London with
>       Dario Alfè and Mike Gillan. Part of my task will be the development of
>       an improved wave function export from PWSCF to CASINO. I have already
>       reworked the pw2casino tool included with quantum-espresso. Ultimately,
>       I plan to include part of this tool into the PWSCF code itself, so that
>       CASINO wave functions can be written on-the-fly during an MD run.
>
>       I am very happy that Q-E is an Open Source project and plan to
>       contribute back all the improvements that I make to the code. The change
>       to the PWSCF code will be minimal -- just a few options, an optional
>       function call in the MD loop and an additional file in PW/ containing
>       the core routine of pw2casino.
>
>       See you around!
>       Norbert Nemec
>

-- 
Andrea Ferretti
MIT, Dept Material Science & Engineering
bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA-02139
Tel: +1 617-458-0222;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

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