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<p>not sure I understand what you need.</p>
<p><br>
</p>
<p>calbec computes the dot product <\beta_{R,l}|\psi_{ps}>
and I don't think in the paw formalism there is any use for the
individual Fourier
components.<br>
</p>
<p></p>
<p><br>
</p>
<p>if you want the shape of a pw, say |k+G>, "dressed" with paw
terms (like one would have, conceptually, in the augmented plane
waves method, where pw in the interstitial region are matched to
atomic solutions inside the atomic sphere) you need to call calbec
with a fake psi where the |k+G> component is set to 1 and all
the rest is set to 0. and then apply the formula that you wrote...
except that one does not know where to represent that
expression... certainly not on the fft grid because the atomic
partial waves (especially the AE ones) have Fourier components
that exceed the cutoff of the fft grid, and in fact are kept on
the radial logarithmic grid and never used anywhere else.</p>
<p><br>
</p>
<p>The matrix elements of a physical quantities of interest (if the
operator is local like the potential or the kinetic energy) are
computed exploiting the (assumed) completeness of the partial wave
expansion in the atomic sphere <br>
</p>
<p> I_\Omega_{R} x \sum_I |\phi_{R,l}^{ps}> <\beta_{R,l}|
\approx I_ \Omega_{R} <br>
</p>
<p> where I_\Omega_{R} is the identity inside the atomic sphere of
atom R and zero outside.</p>
<p><br>
</p>
<p> One can then write </p>
<p><\psi_{ae}_i|OP|\psi_{ae}_j> =
<\psi_{ps}_i|OP|\psi_{ps}_j> + </p>
<p> \sum_{R,l,J} [ <\phi_{R,l}^{ae}|OP|\phis_{R,J}^{ae}>
- <\phi_{R,l}^{ps}|OP|\phi_{R,J}^{ps}> ] x</p>
<p>
<\psi_{ps}_i|\beta_{R,I}><\beta_{R,J}|\psi_{ps}_j></p>
<p> </p>
<p>where the first row is computed on the FFT grid, the second on
the atomic radial grids and the third row terms by calbec (and
accumulated if needed in sumbec)<br>
</p>
<p> <br>
</p>
<p>electrostatics is a bit more complicated <br>
</p>
<p><br>
</p>
<p>stefano<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 08/02/25 18:22, Marin Luca wrote:<br>
</div>
<blockquote type="cite" cite="mid:ZR1P278MB1325557E9786A98986C76511C6F02@ZR1P278MB1325.CHEP278.PROD.OUTLOOK.COM">
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<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear Stefano, <br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thanks a lot for the kind and fast reply! This is a good
question, I also wondered that maybe the storage part was
useless. I need this term because it enters the PAW equation for
the "all-electron reconstruction" of the pseudopotential
KS-states: </div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
\psi_{ae} = \psi_{ps} + \sum_{R,l} [\phi_{R,l}^{ae} -
\phi_{R,l}^{ps}] x <\beta_{R,l}|\psi_{ps}></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
where R and l are the atomic species and projectors indices,
\phi the "atomic-like" states from the PP calculation and \psi
the KS state (there might be slight mistake in the formula).</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
If I now want to apply this correction to each of the u_{k+G} pw
coefficients that contributes to \psi_{ps}, I think I also need
the <\beta_{R,l}|\psi_{ps}> in a "G-wise" fashion, as I
was naming it in the question. </div>
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<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I was therefore implementing this routine inside "gipaw", which
already has precious stuff written for this PAW reconstruction. <br>
<br>
I hope this gives you more information, and please let me know
if you think there is already a good place either in pw or gipaw
where to perform this! </div>
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<br>
</div>
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Best,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Luca </div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ETH Zurich, PhD student</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Da:</b>
developers
<a class="moz-txt-link-rfc2396E" href="mailto:developers-bounces@lists.quantum-espresso.org"><developers-bounces@lists.quantum-espresso.org></a> per
conto di Stefano de Gironcoli <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a><br>
<b>Inviato:</b> sabato 8 febbraio 2025 15:55<br>
<b>A:</b> <a class="moz-txt-link-abbreviated" href="mailto:developers@lists.quantum-espresso.org">developers@lists.quantum-espresso.org</a>
<a class="moz-txt-link-rfc2396E" href="mailto:developers@lists.quantum-espresso.org"><developers@lists.quantum-espresso.org></a><br>
<b>Oggetto:</b> Re: [QE-developers] Parallelization question
for G-wise projector-wavefunctions product computation</font>
<div> </div>
</div>
<div>
<p>Dear Luca,</p>
<p> the array betapsi_g(1:npw,1:nkb,1:nbnd) looks very big to
me, unless the system is very small</p>
<p> what do you need it for ? maybe one can compute the target
quantity on the fly rather than storing this intermediate
result</p>
<p><br>
</p>
<p>stefano</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 08/02/25 15:31, Marin Luca
wrote:<br>
</div>
<blockquote type="cite">
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Dear QE developers, <br>
</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I had a conceptual question of how I should correctly modify
a subroutine in order to avoid parallelization and memory’s
absurdities. Specifically, my idea is to slightly modify one
of the subroutines in the “calbec” (becmod.f90) interface
that is computing <\Beta|\psi> products, and I am
using QE v.6.4 because I’m working on a specific code
repository using this version. By calling such or similar
line:<br>
</div>
<div style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
CALL ZGEMV( 'C', npw, nkb, (1.0_DP,0.0_DP), beta, npwx, psi,
1, &</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
(0.0_DP, 0.0_DP), betapsi, 1 )<br>
</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
and subsequently summing through bands:<br>
</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
CALL mp_sum( betapsi( :, 1:m ), intra_bgrp_comm )<br>
</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
“calbec_k” computes the betapsi product as a 2D matrix with
dimension (number of projectors, number of bands). My goal
is to compute the same product but accessing the elements at
each G vectors, i.e. without summing over the G vectors
themselves. To this end, my (very basic, probably terrible)
idea was to define another subroutine with an extra variable
like this (without breaking the requirement of having
unambiguous interface procedures in “calbec”):<br>
</div>
<div style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
calbec_k_modified ( npw, beta, psi, betapsi, betapsi_g, nbnd
)</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
COMPLEX (DP), INTENT (out) :: betapsi_g(:,:,:) <br>
</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
and explicitly computing betapsi_g with nested do loops: <br>
</div>
<div style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
DO k = 1, npw</div>
<div style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
DO i = 1, nkb</div>
<div style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
DO j = 1, m</div>
<div style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
betapsi_g(k, i, j) = CONJG(beta(k, i)) * psi(k, j)</div>
<div style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
ENDDO</div>
<div style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
ENDDO</div>
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ENDDO<br>
</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I am very unsure of whether this is a feasible approach and
how I should handle the MPI parallelization in this case (I
have little experience in QE development). I read the
parallelization section of the developer’s manual, but I’m
still quite confused. Any suggestions, critics or
explanations will be very appreciated. </div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Best regards,</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Luca Marin</div>
<div class="x_elementToProof" style="line-height:100%; margin-top:1em; margin-bottom:0in; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
ETH Zurich, PhD student </div>
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<br>
</div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<br>
<fieldset class="x_moz-mime-attachment-header"></fieldset>
<pre class="x_moz-quote-pre">________________________________________________
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<pre class="moz-quote-pre" wrap="">________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
_______________________________________________
developers mailing list
<a class="moz-txt-link-abbreviated" href="mailto:developers@lists.quantum-espresso.org">developers@lists.quantum-espresso.org</a>
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