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CP + electric field in parallel wasn't working any longer due to a missing 

allocation of array mill_g. Example 9 seem to work now (or it least, it is
no more wrong that it was before).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8931 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2012-04-26 19:56:10 +00:00
parent 4230f4990b
commit 99891b98f4
1 changed files with 16 additions and 9 deletions
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25
CPV/src/gtable.f90
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@ -192,7 +192,7 @@ subroutine find_whose_is_g
!this subroutine set the correspondence G-->Proc
USE gvecw, ONLY : ngw, ngw_g
USE gvect, ONLY : ig_l2g, mill_g, mill
USE gvect, ONLY : ig_l2g, mill_g, mill
USE mp, ONLY : mp_sum
USE io_global, ONLY : stdout
USE mp_global, ONLY : me_bgrp, nproc_bgrp, intra_bgrp_comm
@ -214,6 +214,15 @@ subroutine find_whose_is_g
enddo
call mp_sum(whose_is_g,intra_bgrp_comm)
whose_is_g(:)=whose_is_g(:)-1
! mill_g is used in gtable_missing and re-initialized here
! workaround by PG to avoid a large array like mill_g allocated all the time
allocate ( mill_g(3,ngw_g) )
do ig=1,ngw
mill_g(:,ig_l2g(ig)) = mill(:,ig)
end do
call mp_sum(mill_g,intra_bgrp_comm)
return
end subroutine find_whose_is_g
@ -221,8 +230,9 @@ end subroutine find_whose_is_g
subroutine gtable_missing
USE efield_module, ONLY : ctable_missing_1,ctable_missing_2, whose_is_g,n_g_missing_p,&
& ctable_missing_rev_1,ctable_missing_rev_2
USE efield_module, ONLY : ctable_missing_1, ctable_missing_2, &
whose_is_g,n_g_missing_p, &
ctable_missing_rev_1,ctable_missing_rev_2
USE gvecw, ONLY : ngw, ngw_g
USE gvect, ONLY : ig_l2g, mill_g, mill, gstart
USE mp, ONLY : mp_sum, mp_max, mp_alltoall
@ -230,7 +240,6 @@ subroutine gtable_missing
USE mp_global, ONLY : me_bgrp, nproc_bgrp, intra_bgrp_comm
USE parallel_include
implicit none
INTEGER :: ipol, i,j,k,ig,igg, nfound_max, ip
@ -240,8 +249,6 @@ subroutine gtable_missing
INTEGER, ALLOCATABLE :: igg_found_rcv(:,:,:)
INTEGER :: ierr,sndint,rcvint
allocate( igg_found(ngw_g,2,nproc_bgrp), ig_send(ngw_g,2,nproc_bgrp) )
do ipol=1,2
@ -307,9 +314,9 @@ subroutine gtable_missing
enddo
enddo
!determine the largest nfound for processor and set it as dimensione for ctable_missing and ctable_missing_rev
!copy ig_send to ctable_missing
! determine the largest nfound for processor and set it as dimension
! for ctable_missing and ctable_missing_rev
! copy ig_send to ctable_missing
call mp_sum(nfound_max, intra_bgrp_comm)
write(stdout,*) 'Additional found:', nfound_max