[CP2K-user] [CP2K:16896] Get the eigenvalue & eigenvector from KS matrix

[Augustin Bussy]

Hi Peng,

you can get the eigenvalues and eigenvectors by using the keywords 
ENERGIES and COEFFICIENTS in the DFT%PRINT%MO input section. This will 
print info about the occupied MOs. If you want virtual MOs as well, you 
can use the ADDED_MOS keyword in DFT%SCF.

Best,

Augustin

On 4/27/22 05:01, Peng Gao wrote:
> Hello,
>
> I obtained the KS matrix by KS_CSR_WRITE, and want to get the 
> eigenvalue & eigenvector from KS matrix. Does anyone know which tool 
> can achieve the goal?
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-- 
Augustin Bussy
Postdoctoral researcher
Hutter Group
University of Zurich

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