Kohn-Sham matrix in Hybrid.

[Matt W]

Hi Albert,

maybe the ADMM method will not give correct eigenvalues straight up (see 
equations 33 and 34 in the original ADMM paper).

Try without using ADMM (if possible) or setting ADMM_PURIFICATION_METHOD to 
NONE, and see if that makes a difference?

Matt

On Tuesday, January 17, 2017 at 8:44:44 AM UTC, Albert de J. wrote:
>
> Dear Cp2k developers and users,
>
> In order to study the wave function in a material, I wish to extract the 
> orbital contributions of each orbital from the basis as well as the overlap 
> matrix. I originally wanted to use the PDOS print keywords, but I could not 
> find a way to obtain a decomposition based on the basis orbital. At best, I 
> can have the decomposition for each atomic orbital but those are the sum of 
> their constitutive basis orbital (unless the basis is a single zeta...) 
> Currently the best method I found is to output the Kohn-Sham matrix and the 
> overlap matrix in a file and then re-diagonals it to extract the 
> contributions.
>
> This usually works perfectly and I obtain the same contributions and 
> eigenvalues as those outputted by cp2k. I nevertheless have a problem when 
> I make a hybrid simulation (PBE0 with ADMM), in those situations, the 
> contributions and eigenvalues obtained after diagonalization are not right. 
> If I plot the DOS associated with these eigenvalues, it looks like a result 
> obtained in PBE instead of PBE0 (i.e. the gap is much smaller). I thus have 
> the impression that the KS matrix is outputted before the inclusion of the 
> HF part. Is that possible? Do I miss something ? Is there a way to get the 
> right KS matrix or, even better, directly obtain all the contributions ?
>
> Thanks !
> Albert.
>
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