Dear Comunity,
I would like Quantum Espresso to print the wavefunctions in real o
reciprocal space (not their modulus squared).
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
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
/local_dos/ which are
now deprecated or are no longer in the specified modules.
For example, the module/gsmooth/ no longer exists
***/USE gsmooth, ONLY : nls, nlsm, nr1s, nr2s, nr3s, &/**/
/**/ nrx1s, nrx2s, nrx3s, nrxxs,
doublegrid/*
Can someone help me understand what happened to the variables indicated
in /gsmooth/ and to the ones listed below?
* USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3,
nrxx, &**
** nl, ngm, ngm_g, g, ecutwfc*
if I'm not wrong /nr1, nr2, nr3, nr1s, nr2s, nr3s/ should be in module
/input_parameters/ now. /doublegrid/ should be in module /gvecs/ and
/ecutwfc/ in module /gvecw./
/ngm, ngm_g, g/ are still in module /gvect/. It seems to me that /nrx1,
nrx2, nrx3, nrxx, nrx1s, nrx2s, nrx3s, nrxxs /are now deprecated so what
can I replace them with?
Indeed, I would like to use the code as it is changing the least
possible part since I don't know fortran90.
Thanks in advance for your help,
Regards
Riccardo Piombo
Post doc researcher in Condensed Matter Physics at Sapienza University
of Rome
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