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<p>Dear Comunity,</p>
<p>I would like Quantum Espresso to print the wavefunctions in real
o reciprocal space (not their modulus squared). <br>
</p>
<p>To achieve this goal I'm using a modified version of the PP file
local_dos.f90 made by my research group leader. However, it has
been many years since this file was last used: the script dates
back to when QE version 4.2 was</p>
<p>released. I was trying to compile QE on my local desktop only
changing the actual local_dos.f90 file with the other one.
However, I realized that in the modified file there are some
variables of the subroutine <i>local_dos</i> which are <br>
</p>
<p>now deprecated or are no longer in the specified modules.<br>
</p>
<p><br>
</p>
<p>For example, the module<i> gsmooth</i> no longer exists<br>
</p>
<p><b> </b><b><i>USE gsmooth, ONLY : nls, nlsm, nr1s,
nr2s, nr3s, &</i></b><b><i><br>
</i></b><b><i> nrx1s, nrx2s,
nrx3s, nrxxs, doublegrid</i></b></p>
<p>Can someone help me understand what happened to the variables
indicated in <i>gsmooth</i> and to the ones listed below?</p>
<p><b> USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2,
nrx3, nrxx, &</b><b><br>
</b><b> nl, ngm, ngm_g, g,
ecutwfc</b></p>
<p><br>
</p>
<p>if I'm not wrong <i>nr1, nr2, nr3, nr1s, nr2s, nr3s</i> should
be in module <i>input_parameters</i> now. <i>doublegrid</i>
should be in module <i>gvecs</i> and <i>ecutwfc</i> in module <i>gvecw.</i></p>
<p><i>ngm, ngm_g, g</i> are still in module <i>gvect</i>. It seems
to me that <i>nrx1, nrx2, nrx3, nrxx, nrx1s, nrx2s, nrx3s, nrxxs
</i>are now deprecated so what can I replace them with?</p>
<p>Indeed, I would like to use the code as it is changing the least
possible part since I don't know fortran90.</p>
<p><br>
</p>
<p>Thanks in advance for your help,</p>
<p>Regards</p>
<p><br>
</p>
<p>Riccardo Piombo</p>
Post doc researcher in Condensed Matter Physics at Sapienza
University of Rome
<p></p>
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