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- bug fix, in blue gene code section. Thanks to C.Bekas 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3284 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2006-07-26 12:19:55 +00:00
parent 9fd0e52af9
commit 7be6ff9a34
1 changed files with 10 additions and 5 deletions
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15
CPV/cplib.f90
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@ -1564,9 +1564,9 @@
CALL start_clock( 'nlfl' )
!
#if defined __TRUE_BGL
ALLOCATE( temp( nudx, nudx ), tmpbec( nhm, nudx ), tmpdr( nudx, nhm ) )
do k=1, 3
isa = 0
@ -1597,13 +1597,18 @@
end do
end do
do iv=1,nh(is)
DO iv=1,nh(is)
inl=ish(is)+(iv-1)*na(is)+ia
CALL DCOPY(nss, becdr(inl,istart,1), 1, tmpdr(1,iv), 1)
end do
DO i=1,nss
tmpdr(i,iv)=becdr(inl,i+istart-1,k)
END DO
END DO
if ( nh(is) .gt. 0 )then
!
temp = 0d0
call MXMA &
& (tmpdr,1,nudx,tmpbec,1,nhm,temp,1,nudx,nss,nh(is),nss)
!
@ -1629,7 +1634,7 @@
!Handle any remaining data
!-------------------------
IF (MOD(nss,2).NE.0) THEN
fion(k,isa) = fion(k,isa) + 2*temp(nss,j)*lambda(nss,j,iss)
fion(k,isa) = fion(k,isa) + 2D0*temp(nss,j)*lambda(nss,j,iss)
ENDIF
end do
fion(k,isa) = fion(k,isa) + DBLE(C1)+AIMAG(C1)