<div dir="ltr">Dear Iurii,<div>Thanks! It is not described in the docs, but I figured out that the variable scissor is used here: <a href="https://gitlab.com/QEF/q-e/-/blob/develop/TDDFPT/src/lr_apply_liouvillian.f90#L557">https://gitlab.com/QEF/q-e/-/blob/develop/TDDFPT/src/lr_apply_liouvillian.f90#L557</a>: (and here: <a href="https://gitlab.com/QEF/q-e/-/blob/develop/TDDFPT/src/lr_apply_liouvillian.f90#L711">https://gitlab.com/QEF/q-e/-/blob/develop/TDDFPT/src/lr_apply_liouvillian.f90#L711</a>)</div><div><br></div><div><pre class="gmail-code gmail-highlight" lang="fortran"><span id="gmail-LC555" class="gmail-line" lang="fortran"><span class="gmail-w"> </span><span class="gmail-k">DO</span><span class="gmail-w"> </span><span class="gmail-n">ibnd</span><span class="gmail-w"> </span><span class="gmail-o">=</span><span class="gmail-w"> </span><span class="gmail-mi">1</span><span class="gmail-p">,</span><span class="gmail-n">nbnd</span></span>
<span id="gmail-LC556" class="gmail-line" lang="fortran"><span class="gmail-w"> </span><span class="gmail-c1">!</span></span>
<span id="gmail-LC557" class="gmail-line gmail-hll" lang="fortran"><span class="gmail-w"> </span><span class="gmail-k">CALL</span><span class="gmail-w"> </span><span class="gmail-n">zaxpy</span><span class="gmail-p">(</span><span class="gmail-n">ngk</span><span class="gmail-p">(</span><span class="gmail-mi">1</span><span class="gmail-p">),</span><span class="gmail-w"> </span><span class="gmail-nb">CMPLX</span><span class="gmail-p">(</span><span class="gmail-o">-</span><span class="gmail-p">(</span><span class="gmail-n">et</span><span class="gmail-p">(</span><span class="gmail-n">ibnd</span><span class="gmail-p">,</span><span class="gmail-mi">1</span><span class="gmail-p">)</span><span class="gmail-o">-</span><span class="gmail-n">scissor</span><span class="gmail-p">),</span><span class="gmail-mf">0.0d0</span><span class="gmail-p">,</span><span class="gmail-n">DP</span><span class="gmail-p">),</span><span class="gmail-w"> </span><span class="gmail-p">&</span></span>
<span id="gmail-LC558" class="gmail-line" lang="fortran"><span class="gmail-w"> </span><span class="gmail-p">&</span><span class="gmail-w"> </span><span class="gmail-n">spsi1</span><span class="gmail-p">(:,</span><span class="gmail-n">ibnd</span><span class="gmail-p">),</span><span class="gmail-w"> </span><span class="gmail-mi">1</span><span class="gmail-p">,</span><span class="gmail-w"> </span><span class="gmail-n">sevc1_new</span><span class="gmail-p">(:,</span><span class="gmail-n">ibnd</span><span class="gmail-p">,</span><span class="gmail-mi">1</span><span class="gmail-p">),</span><span class="gmail-w"> </span><span class="gmail-mi">1</span><span class="gmail-p">)</span></span>
<span id="gmail-LC559" class="gmail-line" lang="fortran"><span class="gmail-w"> </span><span class="gmail-c1">!</span></span>
<span id="gmail-LC560" class="gmail-line" lang="fortran"><span class="gmail-w"> </span><span class="gmail-k">ENDDO</span></span>
<span id="gmail-LC561" class="gmail-line" lang="fortran"><span class="gmail-w"> </span></span></pre><div>Can you tell from this bit whether it is in Ry or eV? It seems from lr_readin.f90 that the units aren't converted. </div><div><br></div><div>Best wishes,</div><div>Michal</div><pre class="gmail-code gmail-highlight" lang="fortran"></pre></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 5 Jun 2020 at 13:42, Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_7961341504924267144divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p><span>> Is it possible to use the scissor operator in a TDDFT calculation using turbo_davidson or turbo_lanczos?</span><br>
</p>
<p><br>
</p>
<p>Yes in turbo_lanczos: the keyword is "scissor" in the lr_control namelist. But I do not remember if it is in Ry or eV.</p>
<p><br>
</p>
<p>Cheers,<br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div id="gmail-m_7961341504924267144divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank">michal.krompiec@gmail.com</a>><br>
<b>Sent:</b> Friday, June 5, 2020 2:23:26 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] turbo_davidson, turbo_lanczos and scissor operator</font>
<div> </div>
</div>
<div>
<div dir="ltr">Hello,<br>
<div>Is it possible to use the scissor operator in a TDDFT calculation using turbo_davidson or turbo_lanczos?</div>
<div>Best regards,</div>
<div>Michal Krompiec</div>
<div>Merck Performance Materials Ltd.</div>
<div>Southampton, UK</div>
</div>
</div>
</div>
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