[Pw_forum] QE interface to DP code

[Layla Martin-Samos]

Dear Michele, there is just a mistake in the allocation. I have attached a
version that should avoid the problem.

bests

Layla


2011/10/28 Michele Pisarra <michelepisarra at yahoo.it>

> thank you for the answer
> In any case I wasn't able to run the pw2gw.x.
> I wasn't able to find an input file to mimic, nor a help file in the
> documentation folder.
> I run the code with an input file like this one
>
> &INPUTPP
>                     prefix = 'myprefix' ,
>                     outdir = 'mydir',
>                     what  =  'gw',
>            use_gmaps = .FALSE.
> /
> myprefix and mydir are taken from a previous scf calculation.
> I added last two fields after reading the pw2gw.f90, but I'm not
> experienced with fortran, so probably I made some mistakes.
> I run the code in this way:
> espressodir/../PP/pw2gw.x < file.in > file.out
>
> The program starts running and writes something in some temporary files I
> suppose ( fort.15; matrixelements; k.dat; QPLDA) and then stops with the
> following error:
> "At line 452 of file pw2gw.f90
> Fortran runtime error: Attemtping to allocate already allocated array
> 'vec_tab_d2y' "
> Thank you
> Michele
>
> *Da:* Layla Martin-Samos <lmartinsamos at gmail.com>
> *A:* PWSCF Forum <pw_forum at pwscf.org>
> *Cc:* Michele Pisarra <michelepisarra at yahoo.it>
> *Inviato:* Venerdì 28 Ottobre 2011 14:12
> *Oggetto:* Re: [Pw_forum] QE interface to DP code
>
> Dear Michele, if I remember correctly pw2gw.f90 is the interface for the
> Olivia Pulci's GW code. I am not sure at all that the same interface works
> for DP (Valerio Olevano's code, also maintained by Francesco Sottile). Maybe
> you should ask directly to that people.
>
> bests
>
> Layla
>
> 2011/10/28 Stefano Baroni <baroni at sissa.it>
>
> what is "the DP code"?
> I think that the TDDFT codes distributed with QE are directly interfaced
> with pw.x
> See: http://dx.doi.org/10.1016/j.cpc.2011.04.020
> SB
>
> On Oct 28, 2011, at 11:31 AM, Michele Pisarra wrote:
>
> Hi everyone.
> Is it possible to use the output obtained with Quantum Espresso as an input
> for the TDDFT code PW?
> I know that the input to the DP code is a *.KSS file. I search through the
> internet and I found that the post processing code pw2gw should do the job,
> in it right?
>  However there are no intruction to prepare the input file and run this
> code in the doc directory.
> Thank you.
> Best Regards,
>
> Michele Pisarra, PhD Student,
> Dipartimento di Fisica, Università della Calabria
> Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy
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>
>  ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
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