<div dir="ltr">On Tue, Dec 11, 2018 at 7:09 PM John McFarland <<a href="mailto:jm18ec@my.fsu.edu">jm18ec@my.fsu.edu</a>> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div id="gmail-m_-3419704346064079553divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr"><br><p style="margin-top:0px;margin-bottom:0px">I forgot to ask if different bands are orthogonal for the contraction over the S matrix. <br></p></div></div></blockquote><div><br></div><div>yes, they are <br></div><div><br></div><div>Paolo<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 dir="ltr"><div id="gmail-m_-3419704346064079553divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr"><p style="margin-top:0px;margin-bottom:0px"></p><p style="margin-top:0px;margin-bottom:0px"><br>
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<p style="margin-top:0px;margin-bottom:0px">John<br>
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<div id="gmail-m_-3419704346064079553divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" 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 Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>><br>
<b>Sent:</b> Tuesday, December 11, 2018 10:26:15 AM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> Re: [QE-users] How is the wavefunction supposed to be normalized?</font>
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<p><tt>yes, except the S matrix is never stored anywhere but is applied to the wfc by the s_1psi routine,</tt></p>
<p><tt>so more something like <br>
</tt></p>
<p><tt><br>
</tt></p>
<p><tt> sum = 0.d0</tt></p>
<p><tt> call s_1psi( npwx, npw, evc(1,b), spsi )</tt></p>
<p><tt> DO i = 1,npw</tt></p>
<p><tt> sum = sum + conjg(evc(i,b)) * spsi(i)<br>
END DO</tt></p>
<p><tt> <br>
</tt></p>
<p><br>
</p>
<p>stefano</p>
<p><br>
</p>
<div class="gmail-m_-3419704346064079553x_moz-cite-prefix">On 11/12/18 15:36, John McFarland wrote:<br>
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<p style="margin-top:0px;margin-bottom:0px">Dear all,</p>
<p style="margin-top:0px;margin-bottom:0px"><br>
</p>
<p style="margin-top:0px;margin-bottom:0px">As I understand it, the wavefunction for each k-point is given by ecv(:,:), with the first index representing a single particle basis and the second index representing each band. I'm guessing that when a normalized
wavefunction is contracted over the S matrix, the result should equal one for each band. What I think this would look like in code is:<br>
</p>
<p style="margin-top:0px;margin-bottom:0px"><br>
</p>
<p style="margin-top:0px;margin-bottom:0px"><span style="font-family:"Arial Black",Arial,sans-serif"> sum = 0</span><br>
</p>
<p style="margin-top:0px;margin-bottom:0px"><span style="font-family:"Arial Black",Arial,sans-serif"> DO i = 1,npwx</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span style="font-family:"Arial Black",Arial,sans-serif"> DO j = 1,npwx</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span style="font-family:"Arial Black",Arial,sans-serif"> sum = sum + evc(i,b) * S(i,j) *
</span><span style="font-family:"Arial Black",Arial,sans-serif">evc(j,b)</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span style="font-family:"Arial Black",Arial,sans-serif"> END DO</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span style="font-family:"Arial Black",Arial,sans-serif"> END DO</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span><br>
</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span>and sum should equal 1 for any band b. Is my understanding correct?</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span><br>
</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span>Best regards,<br>
</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span>John McFarland<br>
</span></p>
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