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<p>Hi Peng,</p>
<p>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.</p>
<p>Best,</p>
<p>Augustin<br>
</p>
<div class="moz-cite-prefix">On 4/27/22 05:01, Peng Gao wrote:<br>
</div>
<blockquote type="cite" cite="mid:521ddb88-0516-40d4-97cb-0f7feada341bn@googlegroups.com">
<div>Hello,</div>
<div><br>
</div>
<div>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?<br>
</div>
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<pre class="moz-signature" cols="72">--
Augustin Bussy
Postdoctoral researcher
Hutter Group
University of Zurich</pre>
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