[QE-developers] Fwd: q-e | merge develop with new lsda (!258)

[Nicola Marzari]

ciao Paolo,


is there a good reason to do this? [I understand little, but I feel 
uneasy that e.g. it breaks compatibility between PWscf and CP, and
in general any changes to input, output, and storage that are not
driven by compelling needs]

			nicola



On 14/01/2019 14:47, Paolo Giannozzi wrote:
> IMPORTANT NOTE ABOUT THIS MERGE REQUEST 
> (https://gitlab.com/QEF/q-e/merge_requests/258)
> This merge request changes the way the LSDA charge density is stored: no 
> longer as (up,down) but as (up+down, up-down). This change affects 
> neither the spin-unpolarized and noncolinear cases, nor the format of 
> the charge density written to file (it was already written as (up+down, 
> up-down) ). Please verify that everything works properly (it should), 
> adapt any potentially affected external code (i.e. not in the QE git 
> repository).
> 
> NOTE ABOUT CP:
> in CP the charge is still stored the old way and everything seems to 
> work as before, BUT: since now the charge is read and written "as is", 
> what the code writes or expects is (up,down), so it can no longer 
> exchange data (for LSDA) with other QE codes. Anybody interested in 
> fixing this and knowledgeable enough on CP is welcome to do it, or at 
> least, to let us know which parts of CP need to be changed.
> 
> Paolo
> ---------- Forwarded message ---------
> From: *Fabrizio Ferrari* <gitlab at mg.gitlab.com 
> <mailto:gitlab at mg.gitlab.com>>
> Date: Mon, Jan 14, 2019 at 2:25 PM
> Subject: q-e | merge develop with new lsda (!258)
> To: <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>>
> 
> 
> __
> 
> Project:Branches: fabrizio22/q-e:develop → QEF/q-e:develop
> 
> rho_up and rho_dw (lsda case) converted in up+dw and up-dw almost 
> everywhere except xc-related subroutines ad a few other places. The 
> complete conversion will be included next.
> 
> —
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> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project