[CP2K:1808] Re: Total charge of the system

[Teodoro Laino]

Last time I fixed only the periodic part and forgot the non-periodic part..
I did it now.
The fix is in the CVS.

I would like to stress the importance of an input file that runs fast.. 
compact.. and easy to handle (like yours!)
Ondrej, yours was perfect and I could trace the problem in ONLY 2 minutes!!
Thanks for keeping into account my time and for reporting the problem.

Maybe one day the world will be really a bit smarter :)
Cheers
Teo

Ondrej Marsalek wrote:
> Incredible, when I started writing the message I thought of this
> typical problem and that I should avoid it.
>
> I apologize.
>
> Ondrej
>
>
> On Thu, Feb 26, 2009 at 12:41, Teo <teodor... at gmail.com> wrote:
>   
>> There's nothing attached or uploaded in the file section.
>> Teo
>>
>> On Feb 26, 11:55 am, Ondrej Marsalek <ondrej.... at gmail.com>
>> wrote:
>>     
>>> Dear Teo,
>>>
>>> unfortunately, it seems that the problem persists. I attach a small
>>> "artificial" input that still has the problem after your update. I
>>> also attach the output on my machine.
>>>
>>> Thanks for your help,
>>> Ondrej
>>>
>>>
>>>
>>> On Wed, Feb 25, 2009 at 00:42, Laino Teodoro <teodor... at gmail.com> wrote:
>>>
>>>       
>>>> Dear Ondrej,
>>>>         
>>>> thanks for reporting this problem. Indeed there was a small bug in
>>>> the evaluation of the charge in the
>>>> MOMENTS module. It's fixed now in the CVS.
>>>> ROKS should work with MOMENTS.
>>>>         
>>>> Cheers
>>>> Teo
>>>>         
>>>> On 25 Feb 2009, at 00:27, Axel wrote:
>>>>         
>>>>> On Feb 24, 5:38 pm, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
>>>>>           
>>>>>> Dear all,
>>>>>>             
>>>>>> let me say first, that I know the drill and will send a proper
>>>>>> bugreport
>>>>>> and/or request for help, if needed. This is more of a quick sanity
>>>>>> check.
>>>>>>             
>>>>> it looks like the MOMENTS calculation/output does not support ROKS at
>>>>> all.
>>>>>           
>>>>> the part of the output that matters for your total charge is this part
>>>>> (cut'n'pasted from a closed shell +1 charged system).
>>>>>           
>>>>>   Total electronic density (r-space):        -23.9999999997
>>>>> 0.0000000003
>>>>>   Total core charge density (r-space):        25.0000000000
>>>>> 0.0000000000
>>>>>   Total charge density (r-space):
>>>>> 1.0000000003
>>>>>   Total charge density (g-space):
>>>>> 1.0000000003
>>>>>           
>>>>> i don't know how many people actually do use ROKS in cp2k, but it is
>>>>> very
>>>>> likely a very small number compared to the total number of users.
>>>>>           
>>>>> as a consequence, you probably have to be quite paranoid (as your
>>>>> question
>>>>> already indicates) with almost everything that depends on or process
>>>>> the
>>>>> wavefunction. it is probably a good idea to have a minimal test system
>>>>> input
>>>>> at hand, so that potential problems can be tracked down and
>>>>> corresponding
>>>>> regression tests added to the distribution.
>>>>>           
>>>>> with a package as large and as complex as cp2k, it is next to
>>>>> impossible to
>>>>> have tests for everything up front (or you would not get any
>>>>> programming done).
>>>>>           
>>>>> cheers,
>>>>>    axel.
>>>>>           
>>>>>> In a ROKS calculation of a system with an overall charge of -1, I get
>>>>>> the following output, requested by the section:
>>>>>>             
>>>>>> CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MOMENTS
>>>>>>             
>>>>>>  ELECTRIC MOMENTS
>>>>>>   Reference Point [Bohr]            18.98836680
>>>>>> 18.80082624     18.91122759
>>>>>>   Charges
>>>>>>     Electronic=     -128.0000      Core=     256.0000
>>>>>> Total=      128.0000
>>>>>>   Dipoles are based on the traditional operator.
>>>>>>   Dipole moment [Debye]
>>>>>>     X=      1.8180    Y=      2.7291    Z=     -1.0386
>>>>>> Total=       3.43971
>>>>>>   Quadrupole moment [Debye*Angstrom]
>>>>>>                 XX=   -297.7171         XY=     11.7868
>>>>>> XZ=      3.6787
>>>>>>                 YY=   -266.3743         YZ=    -22.9058
>>>>>> ZZ=   -263.2844
>>>>>>             
>>>>>> Is that just me or is there really half of my electrons missing?
>>>>>> If so,
>>>>>> I'll create a proper (small and fast) input that reproduces this.
>>>>>>             
>>>>>> Regards,
>>>>>> Ondrej
>>>>>>             
>
> >
>