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<p style="margin-top:0;margin-bottom:0">Dear Stefano,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I tried to write some code that is like the code you wrote, using both s_1psi() ans s_psi(), and I tested it with a wavefunction I believe is normalized. The result is a matrix that resembles the identity matrix, except
that the diagonal elements are not one but range from about 0.2 to 0.3. I got a similar result when I tested the subroutine
<span>check_ortho</span>() in ortho_wfc.f90. Is there something I'm missing? <br>
</p>
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</p>
<p style="margin-top:0;margin-bottom:0">Here is an example of some code I tested:</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0"></p>
<div><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> call calbec( npw, vkb, evc, becp )</span><br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> call s_psi(npwx, npw, nbnd, evc, tddft_spsi)</span><br>
<br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> do ibnd = 1, nbnd</span><br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> do jbnd = 1, nbnd</span><br>
<br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> ! calculate <psi_i| S |psi_j></span><br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> norm = 0</span><br>
<br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> do ipw = 1, npw</span><br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> norm = norm + conjg( evc(ipw,ibnd) ) * tddft_spsi(ipw,jbnd)</span><br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> enddo</span><br>
<br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> write(stdout,*) " i " , ibnd , " j " , jbnd , "<psi_i| S |psi_j>" , norm</span><br>
<br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> enddo</span><br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> enddo</span><br>
<br>
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<p></p>
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</p>
<p style="margin-top:0;margin-bottom:0">Best regards,</p>
<p style="margin-top:0;margin-bottom:0">John <br>
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Stefano de Gironcoli <degironc@sissa.it><br>
<b>Sent:</b> Tuesday, December 11, 2018 10:26:15 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<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="x_moz-cite-prefix">On 11/12/18 15:36, John McFarland wrote:<br>
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<p style="margin-top:0; margin-bottom:0">Dear all,</p>
<p style="margin-top:0; margin-bottom:0"><br>
</p>
<p style="margin-top:0; margin-bottom:0">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:0; margin-bottom:0"><br>
</p>
<p style="margin-top:0; margin-bottom:0"><span style="font-family:"Arial Black",Arial,sans-serif"> sum = 0</span><br>
</p>
<p style="margin-top:0; margin-bottom:0"><span style="font-family:"Arial Black",Arial,sans-serif"> DO i = 1,npwx</span></p>
<p style="margin-top:0; margin-bottom:0"><span style="font-family:"Arial Black",Arial,sans-serif"> DO j = 1,npwx</span></p>
<p style="margin-top:0; margin-bottom:0"><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:0; margin-bottom:0"><span style="font-family:"Arial Black",Arial,sans-serif"> END DO</span></p>
<p style="margin-top:0; margin-bottom:0"><span style="font-family:"Arial Black",Arial,sans-serif"> END DO</span></p>
<p style="margin-top:0; margin-bottom:0"><span><br>
</span></p>
<p style="margin-top:0; margin-bottom:0"><span>and sum should equal 1 for any band b. Is my understanding correct?</span></p>
<p style="margin-top:0; margin-bottom:0"><span><br>
</span></p>
<p style="margin-top:0; margin-bottom:0"><span>Best regards,<br>
</span></p>
<p style="margin-top:0; margin-bottom:0"><span>John McFarland<br>
</span></p>
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