Kohn-Sham matrix in Hybrid.

Matt W MattWa... at gmail.com
Thu Jan 19 12:34:32 CET 2017


Hi,

it should be easy to output the MOs the same as KS matrix etc, but I 
haven't time at the moment.

I added the ability to output to molden format recently 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XAS/SCF/PRINT/MOS_MOLDEN.html
This prints the MO coefficients (cartesian though) and will work with OT 
for occupied states, maybe it is of use, but will need post processing to 
figure out which orbitals are which?

Matt

On Thursday, January 19, 2017 at 11:18:43 AM UTC, Albert de J. wrote:
>
> I made the test without ADMM, and indeed the problem originate from the 
> use of ADMM. However not using ADMM is very time expensive... Is there a 
> way to extract the ADMM corrected KS matrix ? Or better, directly get its 
> eigenvalues or the PDOS/MO contributions on each basis orbital (instead on 
> each atomic orbital) while using OT ? 
>
> Thanks !
>
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