PWSCF version 4.1

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

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PWSCF version 4.1

Postby brsahu » Wed Jul 22, 2009 11:10 pm

Hi,

The quantum-espresso group released the new version of pwscf: espresso-4.1.

Is it possible to tune the configure and other files in Yambo to link to 'IOTK' of this version? Thanks

Bhagawan Sahu, Researcher
Microelectronics Research Center
University of Texas, Austin
TX 78758
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Re: PWSCF version 4.1

Postby Conor Hogan » Thu Jul 23, 2009 1:59 pm

Hi Bhagawan,
This version just came out today (!), so obviously I have not had time to check if it works. But since the IOTK and QEXML libraries are fairly standard by now, it might even work with the 4.0 version. Did you try? If you are in a hurry, you might even try to hack the code, it is generally a very simple process.
Regards,
Conor
Dr. Conor Hogan
CNR-ISM, via Fosso del Cavaliere, 00133 Roma, Italy;
Department of Physics and European Theoretical Spectroscopy Facility (ETSF),
University of Rome "Tor Vergata".
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Re: PWSCF version 4.1

Postby brsahu » Thu Jul 23, 2009 3:34 pm

Dear Conor,

Yambo works with version 4.0.

It seems it's not just a addition of the lines

if test "$with_p2y" = "4.1"; then
PW_VER="4.1"
PW_CPP="_P2Y_V41"

that will work during "configure" step. There must be some other files in Yambo source where the changes at par with PWSCF version 4.1 must be needed. Can you tell me which other files needed to be updated to reflect the version change 4.1.

Bhagawan
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Re: PWSCF version 4.1

Postby Conor Hogan » Mon Jul 27, 2009 3:55 pm

Dear Bhagawan,
Well - my first question is more: is p2y compiled for pwscf 4.0 (linked with the libiotk for 4.0) able to read the .save directory files (data-file.xml) created by 4.1? (there should at least not be any need to link with the iotk library from 4.1).

If it doesn't work, then you can either wait for the PWscf guys to release a new qexml.f90 library that is compatible with 4.1, or else you would have to hack either or both of qexml_v4.0.F and mod_p2y.F so that it works for a data-file.xml file created with 4.1. This can be a little tedious, to see where it fails, and I'm afraid I havent time to work on that in the very near future...

Hope it helps,
Conor
Dr. Conor Hogan
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Department of Physics and European Theoretical Spectroscopy Facility (ETSF),
University of Rome "Tor Vergata".
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Re: PWSCF version 4.1

Postby brsahu » Mon Jul 27, 2009 10:15 pm

Hi Conor,

with iotk of PWSCF version 4.0.5 (the version prior to 4.1) and p2y generated by interfacing with 4.0.5, p2y could read the *.save directory files generated by 4.1 and could extract ns.db1 and ns.wf files form them.


Sahu
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Re: PWSCF version 4.1

Postby andrea marini » Tue Jul 28, 2009 8:36 am

brsahu wrote:with iotk of PWSCF version 4.0.5 (the version prior to 4.1) and p2y generated by interfacing with 4.0.5, p2y could read the *.save directory files generated by 4.1 and could extract ns.db1 and ns.wf files form them.


Dear Shau,

I will copy this post to the

Board index ‹ Importing core databases (a2y, p2y and e2y) ‹ PW

forum so to make it useful to the other PW users. Please test carefully the databases you have generated and report any problem you may encounter.

Thanks !
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
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