Total charge of the system

[Teo]

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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