Fock and Overlap Matrices
dcoss... at gmail.com
Wed Nov 23 18:24:30 UTC 2011
Ok, after some research I learned that the Kohn-Sham matrix is the
matrix I'm looking to extract. But I need to split the Kohn-Sham
matrix into the separate Alpha and Beta Orbitals. Does anyone know
how the Kohn-Sham matrix is structured?
On Nov 21, 2:07 pm, Ralph Koitz <ralph... at gmail.com> wrote:
> 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_MATR...
> All of them are printed to a single file, which you might need to
> parse/split, otherwise the option is straightforward to use.
> 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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