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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="moz-cite-prefix">On 11/12/18 15:36, John McFarland
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:BYAPR05MB4502E59771BA27639212FEDCF2A60@BYAPR05MB4502.namprd05.prod.outlook.com">
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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>
</div>
<br>
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