ao-matrices in binary format
Karl Leikanger
kleik... at gmail.com
Tue Jan 27 14:44:51 UTC 2015
Thank you very much for the quick and informative answers. I will try your
solution F. S., I think this will solve my problem.
Regards,
Karl.
On Tuesday, January 27, 2015 at 2:56:44 PM UTC+1, Karl Leikanger wrote:
>
> Hello.
>
> I need to calculate the full FOCK/ KS matrix. What i would like is to dump
> the full matrix to file in binary format. Does anyone here at the forum
> know if this functionality exist in the CP2K code? And otherwise, which
> module/subroutine would have to be modified to do this.
>
> Regards,
> Karl R. Leikanger.
>
>
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