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

[Paolo Giannozzi]

It simplifies things a bit, making LSDA and noncolinear cases much more
similar.
The incompatibility between files in CP and PW can be removed (and will be
removed before the next release), but  I would like to hear from people
maintaining CP before investing any time aligning the logic of the two
codes.

Paolo

On Mon, Jan 14, 2019 at 2:53 PM Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
>
> 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.
> >
> > —
> > Reply to this email directly or view it on GitLab
> > <https://gitlab.com/QEF/q-e/merge_requests/258>.
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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
>


-- 
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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