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Completed modification to assure continuity of 

dvscf(G=0) for q->0.
For details see Phys RevB 82 165111 section III B

Not tested with PAW.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10995 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
calandra 2014-05-23 08:37:24 +00:00
parent a704533962
commit 4a94de6059
1 changed files with 5 additions and 2 deletions
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7
PHonon/PH/solve_linter.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2014 Quantum ESPRESSO group
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -573,11 +573,14 @@ SUBROUTINE solve_linter (irr, imode0, npe, drhoscf)
call drhodvus (irr, imode0, dvscfin, npe)
if (fildvscf.ne.' ') then
do ipert = 1, npe
if(lmetq0) then
dvscfin(:,:,ipert) = dvscfin(:,:,ipert)-def(ipert)
if (doublegrid) dvscfins(:,:,ipert) = dvscfins(:,:,ipert)-def(ipert)
endif
call davcio_drho ( dvscfin(1,1,ipert), lrdrho, iudvscf, &
imode0 + ipert, +1 )
IF (okpaw.AND.me_bgrp==0) CALL davcio( int3_paw(:,:,ipert,:,:), lint3paw, &
iuint3paw, imode0+ipert, + 1 )
if(lmetq0) dvscfin(:,:,ipert) = dvscfin(:,:,ipert)-def(ipert)
end do
if (elph) call elphel (irr, npe, imode0, dvscfins)
end if