[CP2K:3621] Fock and Overlap Matrices

Ralph Koitz ralph... at gmail.com
Mon Nov 21 21:07:50 CET 2011


Hello David,

The DFT / PRINT section contains options to print several matrices of your
choice to a specified filename.
More information can be found in the manual:
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html

All of them are printed to a single file, which you might need to
parse/split, otherwise the option is straightforward to use.

Regards,
Ralph


On Mon, Nov 21, 2011 at 8:49 PM, DEC014 <dcoss... at gmail.com> wrote:

> So I did a quick search through the group and couldn't find what I was
> looking for.  I need to extract the Fock (both Alpha and Beta) and
> Overlap matrices from the CP2K simulation.  I'm just setting the
> geometry, running a DFT calculation for energy and am looking to use
> the Fock and Overlap Matrices in a personal Green's Function program
> to calculate current/voltage graphs.  Is there a way to do it?
>
> David
>
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