[QE-users] Old variables and new variables

[Riccardo Piombo uniroma1]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221013/657e5cc3/attachment.html>