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- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4643 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2008-01-23 16:53:17 +00:00
parent 80feea2cd8
commit 259fe1b6e7
13 changed files with 67 additions and 34 deletions
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11
PW/c_bands.f90
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@ -30,6 +30,8 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
USE lsda_mod, ONLY : current_spin, lsda, isk
USE wavefunctions_module, ONLY : evc
USE bp, ONLY : lelfield
USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
@ -136,7 +138,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
ik_ = 0
!
CALL poolreduce( 1, avg_iter )
CALL mp_sum( avg_iter, inter_pool_comm )
!
avg_iter = avg_iter / nkstot
!
@ -557,9 +559,8 @@ SUBROUTINE c_bands_nscf( ik_ )
USE ldaU, ONLY : lda_plus_u, swfcatom
USE lsda_mod, ONLY : current_spin, lsda, isk
USE wavefunctions_module, ONLY : evc
#ifdef __PARA
USE mp_global, ONLY : npool, kunit
#endif
USE mp_global, ONLY : npool, kunit, inter_pool_comm
USE mp, ONLY : mp_sum
USE check_stop, ONLY : check_stop_now
!
IMPLICIT NONE
@ -699,7 +700,7 @@ SUBROUTINE c_bands_nscf( ik_ )
!
END DO k_loop
!
CALL poolreduce( 1, avg_iter )
CALL mp_sum( avg_iter, inter_pool_comm )
avg_iter = avg_iter / nkstot
!
WRITE( stdout, '( /,5X,"ethr = ",1PE9.2,", avg # of iterations =",0PF5.1 )' ) &

5
PW/dndepsilon.f90
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@ -29,6 +29,9 @@ SUBROUTINE dndepsilon ( dns,ldim,ipol,jpol )
USE io_files, ONLY : iunigk, nwordwfc, iunwfc, &
iunat, iunsat, nwordatwfc
USE buffers, ONLY : get_buffer
USE mp_global, ONLY : intra_pool_comm, inter_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!
! I/O variables first
@ -135,7 +138,7 @@ SUBROUTINE dndepsilon ( dns,ldim,ipol,jpol )
END DO ! on k-points
#ifdef __PARA
CALL poolreduce(ldim*ldim*nspin*nat,dns)
CALL mp_sum( dns, inter_pool_comm )
#endif
!
! In nspin.eq.1 k-point weight wg is normalized to 2 el/band

12
PW/exx.f90
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@ -661,6 +661,8 @@ contains
USE wavefunctions_module, ONLY : evc
USE lsda_mod, ONLY : lsda, current_spin, isk
USE klist, ONLY : ngk, nks
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
implicit none
REAL (DP) :: exxenergy, energy
@ -699,8 +701,8 @@ contains
if (gamma_only) energy = 2.d0 * energy
call reduce ( 1, energy)
call poolreduce(1,energy)
call mp_sum( energy, intra_pool_comm )
call mp_sum( energy, inter_pool_comm )
exxenergy = energy
@ -725,6 +727,8 @@ contains
USE klist, ONLY : xk, ngk, nks
USE lsda_mod, ONLY : lsda, current_spin, isk
USE gvect, ONLY : g, nl
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
implicit none
REAL (DP) :: exxenergy2, energy
@ -864,8 +868,8 @@ contains
deallocate (tempphic, temppsic, rhoc, fac )
call reduce ( 1, energy)
call poolreduce(1,energy)
call mp_sum( energy, intra_pool_comm )
call mp_sum( energy, inter_pool_comm )
exxenergy2 = energy

5
PW/force_hub.f90
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@ -28,7 +28,8 @@ SUBROUTINE force_hub(forceh)
USE control_flags, ONLY : gamma_only
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE scf, ONLY : v
USE mp_global, ONLY : me_pool, my_pool_id
USE mp_global, ONLY : me_pool, my_pool_id, inter_pool_comm
USE mp, ONLY : mp_sum
USE basis, ONLY : natomwfc
USE becmod, ONLY : becp, calbec
USE uspp, ONLY : nkb, vkb
@ -138,7 +139,7 @@ SUBROUTINE force_hub(forceh)
END DO
#ifdef __PARA
CALL poolreduce(3*nat,forceh)
CALL mp_sum( forceh, inter_pool_comm )
#endif

6
PW/force_us.f90
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@ -31,6 +31,8 @@ SUBROUTINE force_us( forcenl )
USE io_files, ONLY : iunwfc, nwordwfc, iunigk
USE buffers, ONLY : get_buffer
USE becmod, ONLY : allocate_bec, deallocate_bec
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
@ -161,7 +163,7 @@ SUBROUTINE force_us( forcenl )
!
! ... collect contributions across pools
!
CALL poolreduce( 3 * nat, forcenl )
CALL mp_sum( forcenl, inter_pool_comm )
#endif
!
! ... Since our summation over k points was only on the irreducible
@ -396,7 +398,7 @@ SUBROUTINE force_us( forcenl )
!
! ... collect contributions across pools
!
CALL poolreduce( 3 * nat, forcenl )
CALL mp_sum( forcenl, inter_pool_comm )
#endif
!
! ... Since our summation over k points was only on the irreducible

13
PW/make.depend
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@ -135,6 +135,7 @@ c_bands.o : ../Modules/control_flags.o
c_bands.o : ../Modules/io_files.o
c_bands.o : ../Modules/io_global.o
c_bands.o : ../Modules/kind.o
c_bands.o : ../Modules/mp.o
c_bands.o : ../Modules/mp_global.o
c_bands.o : ../Modules/uspp.o
c_bands.o : ../Modules/wavefunctions.o
@ -319,6 +320,8 @@ divide_et_impera.o : exx.o
dndepsilon.o : ../Modules/io_files.o
dndepsilon.o : ../Modules/ions_base.o
dndepsilon.o : ../Modules/kind.o
dndepsilon.o : ../Modules/mp.o
dndepsilon.o : ../Modules/mp_global.o
dndepsilon.o : ../Modules/uspp.o
dndepsilon.o : ../Modules/wavefunctions.o
dndepsilon.o : becmod.o
@ -404,6 +407,7 @@ exx.o : ../Modules/functionals.o
exx.o : ../Modules/io_files.o
exx.o : ../Modules/io_global.o
exx.o : ../Modules/kind.o
exx.o : ../Modules/mp.o
exx.o : ../Modules/mp_global.o
exx.o : ../Modules/wavefunctions.o
exx.o : buffers.o
@ -437,6 +441,7 @@ force_hub.o : ../Modules/control_flags.o
force_hub.o : ../Modules/io_files.o
force_hub.o : ../Modules/ions_base.o
force_hub.o : ../Modules/kind.o
force_hub.o : ../Modules/mp.o
force_hub.o : ../Modules/mp_global.o
force_hub.o : ../Modules/uspp.o
force_hub.o : ../Modules/wavefunctions.o
@ -451,6 +456,8 @@ force_us.o : ../Modules/control_flags.o
force_us.o : ../Modules/io_files.o
force_us.o : ../Modules/ions_base.o
force_us.o : ../Modules/kind.o
force_us.o : ../Modules/mp.o
force_us.o : ../Modules/mp_global.o
force_us.o : ../Modules/uspp.o
force_us.o : ../Modules/wavefunctions.o
force_us.o : becmod.o
@ -747,6 +754,8 @@ new_ns.o : ../Modules/io_files.o
new_ns.o : ../Modules/io_global.o
new_ns.o : ../Modules/ions_base.o
new_ns.o : ../Modules/kind.o
new_ns.o : ../Modules/mp.o
new_ns.o : ../Modules/mp_global.o
new_ns.o : ../Modules/uspp.o
new_ns.o : ../Modules/wavefunctions.o
new_ns.o : buffers.o
@ -1190,6 +1199,8 @@ stres_knl.o : ../Modules/constants.o
stres_knl.o : ../Modules/control_flags.o
stres_knl.o : ../Modules/io_files.o
stres_knl.o : ../Modules/kind.o
stres_knl.o : ../Modules/mp.o
stres_knl.o : ../Modules/mp_global.o
stres_knl.o : ../Modules/wavefunctions.o
stres_knl.o : buffers.o
stres_knl.o : noncol.o
@ -1245,6 +1256,8 @@ sum_band.o : paw_onecenter.o
sum_band.o : pwcom.o
sum_band.o : scf_mod.o
sumkg.o : ../Modules/kind.o
sumkg.o : ../Modules/mp.o
sumkg.o : ../Modules/mp_global.o
sumkt.o : ../Modules/kind.o
summary.o : ../Modules/atom.o
summary.o : ../Modules/cell_base.o

5
PW/new_ns.f90
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@ -33,6 +33,9 @@ SUBROUTINE new_ns(ns)
USE io_files, ONLY : iunigk, nwordwfc, iunwfc, nwordatwfc, iunsat
USE buffers, ONLY : get_buffer
USE uspp_param, ONLY : upf
USE mp_global, ONLY : intra_pool_comm, inter_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!
@ -136,7 +139,7 @@ SUBROUTINE new_ns(ns)
ENDDO
#ifdef __PARA
CALL poolreduce (ldim * ldim * nspin * nat , nr)
CALL mp_sum( nr, inter_pool_comm )
#endif
IF (nspin.EQ.1) nr = 0.5d0 * nr
!

8
PW/potinit.f90
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@ -45,8 +45,8 @@ SUBROUTINE potinit()
USE noncollin_module, ONLY : noncolin, report
USE io_files, ONLY : tmp_dir, prefix, iunocc, input_drho
USE spin_orb, ONLY : domag
USE mp, ONLY : mp_bcast
USE mp_global, ONLY : intra_image_comm
USE mp, ONLY : mp_bcast, mp_sum
USE mp_global, ONLY : intra_image_comm, inter_pool_comm, intra_pool_comm
USE io_global, ONLY : ionode, ionode_id
USE pw_restart, ONLY : pw_readfile
USE io_rho_xml, ONLY : read_rho
@ -119,8 +119,8 @@ SUBROUTINE potinit()
ELSE
rho%ns(:,:,:,:) = 0.D0
END IF
CALL reduce( ldim*ldim*nspin*nat, rho%ns )
CALL poolreduce( ldim*ldim*nspin*nat, rho%ns )
CALL mp_sum( rho%ns, intra_pool_comm )
CALL mp_sum( rho%ns, inter_pool_comm )
!
END IF
!

6
PW/pw_restart.f90
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@ -890,6 +890,8 @@ MODULE pw_restart
USE lsda_mod, ONLY : nspin
USE io_files, ONLY : iunocc
USE ions_base, ONLY : nat
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
@ -1104,8 +1106,8 @@ MODULE pw_restart
ELSE
rho%ns(:,:,:,:) = 0.D0
END IF
CALL reduce( ldim*ldim*nspin*nat, rho%ns )
CALL poolreduce( ldim*ldim*nspin*nat, rho%ns )
CALL mp_sum( rho%ns, intra_pool_comm )
CALL mp_sum( rho%ns, inter_pool_comm )
!
END IF
!

10
PW/stres_knl.f90
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@ -23,6 +23,8 @@ subroutine stres_knl (sigmanlc, sigmakin)
USE control_flags, ONLY: gamma_only
USE noncollin_module, ONLY: noncolin, npol
USE wavefunctions_module, ONLY: evc
USE mp_global, ONLY: inter_pool_comm, intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
real(DP) :: sigmanlc (3, 3), sigmakin (3, 3)
real(DP), allocatable :: gk (:,:), kfac (:)
@ -89,10 +91,10 @@ subroutine stres_knl (sigmanlc, sigmakin)
call addusstres (sigmanlc)
#ifdef __PARA
call reduce (9, sigmakin)
call poolreduce (9, sigmakin)
call reduce (9, sigmanlc)
call poolreduce (9, sigmanlc)
call mp_sum( sigmakin, intra_pool_comm )
call mp_sum( sigmakin, inter_pool_comm )
call mp_sum( sigmanlc, intra_pool_comm )
call mp_sum( sigmanlc, inter_pool_comm )
#endif
!
! symmetrize stress

10
PW/sum_band.f90
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@ -38,8 +38,8 @@ SUBROUTINE sum_band()
USE spin_orb, ONLY : lspinorb, domag, so, fcoef
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg, et, btype
USE mp_global, ONLY : intra_image_comm, me_image, &
root_image, npool, my_pool_id
USE mp, ONLY : mp_bcast
root_image, npool, my_pool_id, inter_pool_comm
USE mp, ONLY : mp_bcast, mp_sum
USE funct, ONLY : dft_is_meta
USE paw_onecenter, ONLY : PAW_symmetrize
USE paw_variables, ONLY : okpaw
@ -138,7 +138,7 @@ SUBROUTINE sum_band()
!
IF ( noncolin .AND. .NOT. domag ) rho%of_r(:,2:4)=0.D0
!
CALL poolreduce( 1, eband )
CALL mp_sum( eband, inter_pool_comm )
!
! ... symmetrization of the charge density (and local magnetization)
!
@ -146,8 +146,8 @@ SUBROUTINE sum_band()
!
! ... reduce charge density across pools
!
CALL poolreduce( nspin * nrxx, rho%of_r )
if (dft_is_meta() ) CALL poolreduce( nspin * nrxx, rho%kin_r )
CALL mp_sum( rho%of_r, inter_pool_comm )
if (dft_is_meta() ) CALL mp_sum( rho%kin_r, inter_pool_comm )
!
IF ( noncolin ) THEN
!

4
PW/sumkg.f90
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@ -14,6 +14,8 @@ function sumkg (et, nbnd, nks, wk, degauss, ngauss, e, is, isk)
!
!
USE kinds
USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_sum
implicit none
! Output variable
real(DP) :: sumkg
@ -50,7 +52,7 @@ function sumkg (et, nbnd, nks, wk, degauss, ngauss, e, is, isk)
sumkg = sumkg + wk (ik) * sum1
enddo
#ifdef __PARA
call poolreduce (1, sumkg)
call mp_sum ( sumkg, inter_pool_comm )
#endif
return
end function sumkg

6
PW/weights.f90
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@ -25,8 +25,8 @@ SUBROUTINE weights()
USE noncollin_module, ONLY : bfield
USE wvfct, ONLY : nbnd, wg, et
USE mp_global, ONLY : intra_image_comm, me_image, &
root_image, npool, my_pool_id
USE mp, ONLY : mp_bcast
root_image, npool, my_pool_id, inter_pool_comm
USE mp, ONLY : mp_bcast, mp_sum
!
IMPLICIT NONE
!
@ -102,7 +102,7 @@ SUBROUTINE weights()
ngauss, et, ef, demet, wg, 0, isk)
END IF
!
CALL poolreduce( 1, demet )
CALL mp_sum( demet, inter_pool_comm )
!
ELSE IF ( tfixed_occ ) THEN
!