[CP2K:3843] Re: Printing MO eigenvalues

[carlo antonio pignedoli]

Dear Peter,
I did not try with ROKS but this works for me.

You could also go inside the subroutine of MO_CUBES
and print the vector work

      DO iset=1,nseta

         ncoa = npgfa(iset)*ncoset(la_max(iset))
         sgfa = first_sgfa(1,iset)

         DO i=1,nsgfa(iset)
            work(i,1)=eigenvector(offset+i)
!           write(77,*) work(i,1)
         ENDDO



in qs_collocate_density.F
  SUBROUTINE calculate_wavefunction

Hope this could help.

carlo

The tight convergence criteria was set to get almost identical states
as produced by MO_CUBES
and by the MO section





On Fri, May 25, 2012 at 10:24 AM, Peter Tentscher
<peter.t... at epfl.ch> wrote:
> Dear Matt,
>
> thanks for that information.
> Things are a bit more complicated than I thought.
> Ultimately, what I want is the SOMO energy from
> a ROKS calculation. That is, I do need OT in order
> to converge to the right solution.
> I tried using MO_CUBES in conjunction with OT/ROKS,
> but what I get is
> "  Unclear how we define MOs in the restricted case ... skipping"
> so this doesn't solve my problem.
> I also tried to use the *-RESTART.wfn from an OT calculation
> as a guess for the corresponding ROKS calculation without
> OT. But the subsequent SCF procedure then leads away from
> the former OT solution, i.e. raising the energy.
>
> Is there any way to get orbital energies from a ROKS calculation
> using OT?
>
> Best,
>
> Peter
>
>
> On 05/23/2012 10:39 PM, Matt W wrote:
>>
>> Hi,
>>
>> seems you're a victim of some not fully synchronized algorithms in the
>> code.
>>
>> "Controls the printing of the molecular orbitals.Note that this is only
>> functional with diagonalization based methods, in particular not with OT
>> (see MO_CUBES)"
>>
>> Turn OT off. Or try pdos or MO_CUBES in the print section of DFT.
>>
>> Matt
>>
>
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