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- reduce replaced by mp_sum 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4822 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2008-04-18 17:05:56 +00:00
parent 9db23427ad
commit ee2066351a
7 changed files with 30 additions and 9 deletions
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5
PH/add_zstar_ue_us.f90
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@ -23,6 +23,9 @@ subroutine add_zstar_ue_us(imode0,npe)
USE wavefunctions_module, ONLY : evc
USE io_files, ONLY: iunigk
USE phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
integer, intent(in) :: imode0, npe
@ -62,7 +65,7 @@ subroutine add_zstar_ue_us(imode0,npe)
pdsp = (0.d0,0.d0)
call psidspsi (ik, u (1, mode), pdsp,npw)
#ifdef __PARA
call reduce(2*nbnd*nbnd,pdsp)
call mp_sum(pdsp, intra_pool_comm )
#endif
!
! add the term of the double summation

5
PH/addnlcc.f90
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@ -18,6 +18,9 @@ subroutine addnlcc (imode0, drhoscf, npe)
use scf, only : rho, rho_core
USE kinds, only : DP
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
integer :: imode0, npe
@ -111,7 +114,7 @@ subroutine addnlcc (imode0, drhoscf, npe)
!
! collect contributions from all pools (sum over k-points)
!
call reduce (18 * nat * nat, dyn1)
call mp_sum ( dyn1, intra_pool_comm )
#endif
dyn (:,:) = dyn(:,:) + dyn1(:,:)
deallocate (dvaux)

5
PH/cch_psi_all.f90
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@ -19,6 +19,9 @@ subroutine cch_psi_all (n, h, ah, e, ik, m)
use becmod
USE kinds, only : DP
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
integer :: n, m, ik
@ -79,7 +82,7 @@ subroutine cch_psi_all (n, h, ah, e, ik, m)
npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd)
ps (:,:) = ps(:,:) * alpha_pv
#ifdef __PARA
call reduce (2 * nbnd * m, ps)
call mp_sum (ps, intra_pool_comm)
#endif
hpsi (:,:) = (0.d0, 0.d0)

9
PH/cgsolve_all.f90
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@ -57,6 +57,9 @@ subroutine cgsolve_all (h_psi, cg_psi, e, d0psi, dpsi, h_diag, &
! revised (to reduce memory) 29 May 2004 by S. de Gironcoli
!
USE kinds, only : DP
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
!
! first the I/O variables
@ -155,7 +158,7 @@ subroutine cgsolve_all (h_psi, cg_psi, e, d0psi, dpsi, h_diag, &
enddo
kter_eff = kter_eff + DBLE (lbnd) / DBLE (nbnd)
#ifdef __PARA
call reduce (lbnd, rho )
call mp_sum( rho(1:lbnd) , intra_pool_comm )
#endif
do ibnd = nbnd, 1, -1
if (conv(ibnd).eq.0) then
@ -212,8 +215,8 @@ subroutine cgsolve_all (h_psi, cg_psi, e, d0psi, dpsi, h_diag, &
end if
end do
#ifdef __PARA
call reduce (lbnd, a)
call reduce (lbnd, c)
call mp_sum( a(1:lbnd), intra_pool_comm )
call mp_sum( c(1:lbnd), intra_pool_comm )
#endif
lbnd=0
do ibnd = 1, nbnd

5
PH/ch_psi_all.f90
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@ -20,6 +20,9 @@ subroutine ch_psi_all (n, h, ah, e, ik, m)
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
integer :: n, m, ik
@ -93,7 +96,7 @@ subroutine ch_psi_all (n, h, ah, e, ik, m)
ENDIF
ps (:,:) = ps(:,:) * alpha_pv
#ifdef __PARA
call reduce (2 * nbnd * m, ps)
call mp_sum ( ps, intra_pool_comm )
#endif
hpsi (:,:) = (0.d0, 0.d0)

5
PH/compute_nldyn.f90
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@ -23,6 +23,9 @@ subroutine compute_nldyn (wdyn, wgg, becq, alpq)
USE kinds, only : DP
USE uspp_param, ONLY: nh
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
complex(DP) :: becq (nkb, npol, nbnd, nksq), alpq(nkb, npol, nbnd, 3, nksq), &
@ -353,7 +356,7 @@ subroutine compute_nldyn (wdyn, wgg, becq, alpq)
enddo
enddo
#ifdef __PARA
call reduce (2 * 3 * nat * 3 * nat, dynwrk)
call mp_sum ( dynwrk, intra_pool_comm )
#endif
do nu_i = 1, 3 * nat
do nu_j = 1, 3 * nat

5
PH/d2ionq.f90
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@ -24,6 +24,9 @@ subroutine d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, q, at, &
USE io_global, ONLY : stdout
USE kinds, only : DP
USE constants, ONLY: e2, tpi, fpi
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
!
! first the dummy variables
@ -223,7 +226,7 @@ subroutine d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, q, at, &
enddo
#ifdef __PARA
100 continue
call reduce (18 * nat * nat, dy3)
call mp_sum ( dy3, intra_pool_comm )
#endif
!
! The dynamical matrix was computed in cartesian axis and now we put