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

[Paolo Giannozzi]

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>
Date: Mon, Jan 14, 2019 at 2:25 PM
Subject: q-e | merge develop with new lsda (!258)
To: <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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