[Pw_forum] minor bug in adaptive_thr

[guido petretto]

Dear Simon,
thanks for pointing that out.

Cheers,

Guido

On 03/06/2013 12:06 AM, Simon Binnie wrote:
> Nope that's the wrong way around. The typo is in the documentation, 
> which I shall fix.
>
> Cheers,
>
> Simon
>
>
> Sent from Samsung Mobile
>
>
>
> -------- Original message --------
> From: guido petretto <guido.petretto at cea.fr>
> Date:
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] minor bug in adaptive_thr
>
>
> Dear QE developers,
>
> I believe I've discovered a minor bug in the use of the adaptive 
> conv_thr for EXX calculations (or at least an inconsistency between 
> the code and the documentation).
>
> Here is the description of the conv_thr_multi key:
>
> When adaptive_thr = .TRUE. the convergence threshold for
> each scf cycle is given by:
> min( conv_thr, conv_thr_multi * dexx )
>
> and here is the piece of code that should deal with it:
>
> IF ( adapt_thr ) THEN
>    tr2 = MAX(tr2_multi * dexx, tr2_final)
>    WRITE( stdout, 9121 ) tr2
> ENDIF
>
> I think it should be enough to correct the code like this
> tr2 = MIN(tr2_multi * dexx, tr2_final)
> right?
>
> Thanks.
>
> Best regards,
>
> Guido Petretto
> CEA, Saclay
>
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