[CP2K:1794] Re: Total charge of the system

[Laino Teodoro]

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
> >