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

[Ilya Ryabinkin]

Martin, Paolo:
thanks a lot for suggestions and sorry if questions are a tad silly.

--
Ilya

On Wed, Sep 21, 2016 at 12:24 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> On Wed, Sep 21, 2016 at 6:14 PM, Ilya Ryabinkin <igryabinkin at gmail.com>
> wrote:
>
>>
>> AFAIK, Fortran has some issues with writing/reading complex data (tell me
>> if I'm wrong!)
>
>
> you are :-) Well, I don't know which issues are referring to, but I am not
> aware of any problem with writing/reading complex data
>
> Paolo
>
> --
> Ilya
>
> On Wed, Sep 21, 2016 at 11:56 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>> 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
>>> *******************************************************
>>> _______________________________________________
>>> Q-e-developers mailing list
>>> Q-e-developers at qe-forge.org
>>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>
>>
>>
>>
>> --
>> 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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>> Q-e-developers at qe-forge.org
>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>
>
>
>
> --
> *******************************************************
>                     Ilya Ryabinkin
>                  Postdoctoral Scholar
>           Physical and Environmental Sciences
>            University of Toronto Scarborough
>   http://www.utsc.utoronto.ca/~aizmaylov/Members.html
> *******************************************************
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
>
>
>
> --
> 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
>
>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
>



-- 
*******************************************************
                    Ilya Ryabinkin
                 Postdoctoral Scholar
          Physical and Environmental Sciences
           University of Toronto Scarborough
  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
*******************************************************