[Q-e-developers] Saving complex data for restarts

[Paolo Giannozzi]

You mean: "restarting from an incomplete calculation", or "saving data at
the end of a completed calculation?" In the first case: it depends a lot
upon what you need to save and how and when it is computed. The current
logic of restart in pw.x is described in sect. 6.2, "Restart", of the
developer guide. Unfortunately loops on nuclear positions still follow a
slightly different logic, but they also write a file holding restart
information (a different one per algorithm!). You may consider adding your
data to one (or more than one) of the mentioned files. Use formatted
read/write with free format unless you have a large amount of data to write.

Paolo

On Wed, Sep 21, 2016 at 1:11 PM, Ilya Ryabinkin <igryabinkin at gmail.com>
wrote:

> Colleagues:
> I'd like to save a few complex matrices, or to be precise, two complex
> vectors and a square complex matrix (of the same dimension) in an
> auxiliary file in order to implement restarting capabilities in my
> piece of code. The dimension is tiny (2-3, rarely less than 10).
>
> What is the "QE"-way for that? I know about diropn/davcio and
> seqopn/READ. I don't want to mess up with formatting though---the
> simplest solution is preferable.
>
>
> Thanks in advance,
> I.
>
> --
> *******************************************************
>                     Ilya Ryabinkin
>                  Postdoctoral Scholar
>           Physical and Environmental Sciences
>            University of Toronto Scarborough
>   http://www.utsc.utoronto.ca/~aizmaylov/Members.html
> *******************************************************
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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