[CP2K:1795] Re: Total charge of the system

[Ondrej Marsalek]

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
>> >
>
>
> >
>