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|
!
! Copyright (C) 2006-2010 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!
!----------------------------------------------------------------------
! FFT base Module.
! Written by Carlo Cavazzoni
!----------------------------------------------------------------------
!
!=----------------------------------------------------------------------=!
MODULE fft_base
!=----------------------------------------------------------------------=!
USE kinds, ONLY: DP
USE parallel_include
USE fft_types, ONLY: fft_dlay_descriptor
IMPLICIT NONE
! ... data structure containing all information
! ... about fft data distribution for a given
! ... potential grid, and its wave functions sub-grid.
TYPE ( fft_dlay_descriptor ) :: dfftp ! descriptor for dense grid
! Dimensions of the 3D real and reciprocal space FFT grid
! relative to the charge density and potential ("dense" grid)
TYPE ( fft_dlay_descriptor ) :: dffts ! descriptor for smooth grid
! Dimensions of the 3D real and reciprocal space
! FFT grid relative to the smooth part of the charge density
! (may differ from the full charge density grid for USPP )
TYPE ( fft_dlay_descriptor ) :: dfftb ! descriptor for box grids
! Dimensions of the 3D real and reciprocal space
! FFT grid relative to the "small box" computation
! of the atomic augmentation part of the
! charge density used in USPP (to speed up CPV iterations)
SAVE
PRIVATE
PUBLIC :: fft_scatter, grid_gather, grid_scatter
PUBLIC :: dfftp, dffts, dfftb, fft_dlay_descriptor
PUBLIC :: cgather_sym, cgather_smooth, cgather_custom
PUBLIC :: cscatter_sym, cscatter_smooth, cscatter_custom
PUBLIC :: gather_smooth, scatter_smooth
PUBLIC :: tg_gather, tg_cgather
!=----------------------------------------------------------------------=!
CONTAINS
!=----------------------------------------------------------------------=!
!
!
!
! ALLTOALL based SCATTER, should be better on network
! with a defined topology, like on bluegene and cray machine
!
!-----------------------------------------------------------------------
SUBROUTINE fft_scatter ( dfft, f_in, nr3x, nxx_, f_aux, ncp_, npp_, isgn, use_tg )
!-----------------------------------------------------------------------
!
! transpose the fft grid across nodes
! a) From columns to planes (isgn > 0)
!
! "columns" (or "pencil") representation:
! processor "me" has ncp_(me) contiguous columns along z
! Each column has nr3x elements for a fft of order nr3
! nr3x can be =nr3+1 in order to reduce memory conflicts.
!
! The transpose take places in two steps:
! 1) on each processor the columns are divided into slices along z
! that are stored contiguously. On processor "me", slices for
! processor "proc" are npp_(proc)*ncp_(me) big
! 2) all processors communicate to exchange slices
! (all columns with z in the slice belonging to "me"
! must be received, all the others must be sent to "proc")
! Finally one gets the "planes" representation:
! processor "me" has npp_(me) complete xy planes
!
! b) From planes to columns (isgn < 0)
!
! Quite the same in the opposite direction
!
! The output is overwritten on f_in ; f_aux is used as work space
!
! If optional argument "use_tg" is true the subroutines performs
! the trasposition using the Task Groups distribution
!
#ifdef __MPI
USE parallel_include
#endif
USE kinds, ONLY : DP
IMPLICIT NONE
TYPE (fft_dlay_descriptor), INTENT(in) :: dfft
INTEGER, INTENT(in) :: nr3x, nxx_, isgn, ncp_ (:), npp_ (:)
COMPLEX (DP), INTENT(inout) :: f_in (nxx_), f_aux (nxx_)
LOGICAL, OPTIONAL, INTENT(in) :: use_tg
#ifdef __MPI
INTEGER :: dest, from, k, offset, proc, ierr, me, nprocp, gproc, gcomm, i, kdest, kfrom
INTEGER :: me_p, nppx, mc, j, npp, nnp, ii, it, ip, ioff, sendsiz, ncpx
!
LOGICAL :: use_tg_
#if defined __HPM
! CALL f_hpmstart( 10, 'scatter' )
#endif
!
! Task Groups
use_tg_ = .false.
IF( present( use_tg ) ) use_tg_ = use_tg
me = dfft%mype + 1
!
IF( use_tg_ ) THEN
! This is the number of procs. in the plane-wave group
nprocp = dfft%npgrp
ELSE
nprocp = dfft%nproc
ENDIF
!
CALL start_clock ('fft_scatter')
!
ncpx = 0
nppx = 0
IF( use_tg_ ) THEN
DO proc = 1, nprocp
gproc = dfft%nplist( proc ) + 1
ncpx = max( ncpx, ncp_ ( gproc ) )
nppx = max( nppx, npp_ ( gproc ) )
ENDDO
ELSE
DO proc = 1, nprocp
ncpx = max( ncpx, ncp_ ( proc ) )
nppx = max( nppx, npp_ ( proc ) )
ENDDO
IF ( dfft%nproc == 1 ) THEN
nppx = dfft%nr3x
END IF
ENDIF
sendsiz = ncpx * nppx
!
ierr = 0
IF (isgn.gt.0) THEN
IF (nprocp==1) GO TO 10
!
! "forward" scatter from columns to planes
!
! step one: store contiguously the slices
!
offset = 1
DO proc = 1, nprocp
from = offset
IF( use_tg_ ) THEN
gproc = dfft%nplist(proc)+1
ELSE
gproc = proc
ENDIF
dest = 1 + ( proc - 1 ) * sendsiz
!
DO k = 1, ncp_ (me)
kdest = dest + (k - 1) * nppx - 1
kfrom = from + (k - 1) * nr3x - 1
DO i = 1, npp_ ( gproc )
f_aux ( kdest + i ) = f_in ( kfrom + i )
ENDDO
ENDDO
offset = offset + npp_ ( gproc )
ENDDO
!
! maybe useless; ensures that no garbage is present in the output
!
f_in = 0.0_DP
!
! step two: communication
!
IF( use_tg_ ) THEN
gcomm = dfft%pgrp_comm
ELSE
gcomm = dfft%comm
ENDIF
! CALL mpi_barrier (gcomm, ierr) ! why barrier? for buggy openmpi over ib
CALL mpi_alltoall (f_aux(1), sendsiz, MPI_DOUBLE_COMPLEX, f_in(1), sendsiz, MPI_DOUBLE_COMPLEX, gcomm, ierr)
IF( abs(ierr) /= 0 ) CALL errore ('fft_scatter', 'info<>0', abs(ierr) )
!
10 CONTINUE
!
f_aux = (0.d0, 0.d0)
!
IF( isgn == 1 ) THEN
!!$omp parallel default(none) private(ip,ioff,i,mc,it,j) shared(dfft,nppx,sendsiz,me,f_in,f_aux)
!!$omp do
DO ip = 1, dfft%nproc
ioff = dfft%iss( ip )
DO i = 1, dfft%nsp( ip )
mc = dfft%ismap( i + ioff )
it = ( i - 1 ) * nppx + ( ip - 1 ) * sendsiz
DO j = 1, dfft%npp( me )
f_aux( mc + ( j - 1 ) * dfft%nnp ) = f_in( j + it )
ENDDO
ENDDO
ENDDO
!!$omp end do
!!$omp end parallel
ELSE
IF( use_tg_ ) THEN
npp = dfft%tg_npp( me )
nnp = dfft%nr1x * dfft%nr2x
ELSE
npp = dfft%npp( me )
nnp = dfft%nnp
ENDIF
!
!!$omp parallel default(none) private(ip,ioff,i,mc,it,j,gproc,ii) shared(dfft,nppx,npp,nnp,sendsiz,use_tg_,f_in,f_aux)
!!$omp do
DO ip = 1, dfft%nproc
IF( use_tg_ ) THEN
gproc = ( ip - 1 ) / dfft%nogrp + 1
IF( MOD( ip - 1, dfft%nogrp ) == 0 ) ii = 0
ELSE
gproc = ip
ii = 0
ENDIF
!
ioff = dfft%iss( ip )
!
DO i = 1, dfft%nsw( ip )
!
mc = dfft%ismap( i + ioff )
!
it = ii * nppx + ( gproc - 1 ) * sendsiz
!
DO j = 1, npp
f_aux( mc + ( j - 1 ) * nnp ) = f_in( j + it )
ENDDO
!
ii = ii + 1
!
ENDDO
!
ENDDO
!!$omp end do
!!$omp end parallel
END IF
ELSE
!
! "backward" scatter from planes to columns
!
IF( isgn == -1 ) THEN
DO ip = 1, dfft%nproc
ioff = dfft%iss( ip )
DO i = 1, dfft%nsp( ip )
mc = dfft%ismap( i + ioff )
it = ( i - 1 ) * nppx + ( ip - 1 ) * sendsiz
DO j = 1, dfft%npp( me )
f_in( j + it ) = f_aux( mc + ( j - 1 ) * dfft%nnp )
ENDDO
ENDDO
ENDDO
ELSE
IF( use_tg_ ) THEN
npp = dfft%tg_npp( me )
nnp = dfft%nr1x * dfft%nr2x
ELSE
npp = dfft%npp( me )
nnp = dfft%nnp
ENDIF
DO ip = 1, dfft%nproc
IF( use_tg_ ) THEN
gproc = ( ip - 1 ) / dfft%nogrp + 1
IF( MOD( ip - 1, dfft%nogrp ) == 0 ) ii = 0
ELSE
gproc = ip
ii = 0
ENDIF
!
ioff = dfft%iss( ip )
!
DO i = 1, dfft%nsw( ip )
!
mc = dfft%ismap( i + ioff )
!
it = ii * nppx + ( gproc - 1 ) * sendsiz
!
DO j = 1, npp
f_in( j + it ) = f_aux( mc + ( j - 1 ) * nnp )
ENDDO
!
ii = ii + 1
!
ENDDO
ENDDO
END IF
IF( nprocp == 1 ) GO TO 20
!
! step two: communication
!
IF( use_tg_ ) THEN
gcomm = dfft%pgrp_comm
ELSE
gcomm = dfft%comm
ENDIF
! CALL mpi_barrier (gcomm, ierr) ! why barrier? for buggy openmpi over ib
CALL mpi_alltoall (f_in(1), sendsiz, MPI_DOUBLE_COMPLEX, f_aux(1), sendsiz, MPI_DOUBLE_COMPLEX, gcomm, ierr)
IF( abs(ierr) /= 0 ) CALL errore ('fft_scatter', 'info<>0', abs(ierr) )
!
! step one: store contiguously the columns
!
f_in = 0.0_DP
!
offset = 1
DO proc = 1, nprocp
from = offset
IF( use_tg_ ) THEN
gproc = dfft%nplist(proc)+1
ELSE
gproc = proc
ENDIF
dest = 1 + ( proc - 1 ) * sendsiz
!
DO k = 1, ncp_ (me)
kdest = dest + (k - 1) * nppx - 1
kfrom = from + (k - 1) * nr3x - 1
DO i = 1, npp_ ( gproc )
f_in ( kfrom + i ) = f_aux ( kdest + i )
ENDDO
ENDDO
offset = offset + npp_ ( gproc )
ENDDO
20 CONTINUE
ENDIF
CALL stop_clock ('fft_scatter')
#endif
#if defined __HPM
! CALL f_hpmstop( 10 )
#endif
RETURN
END SUBROUTINE fft_scatter
!----------------------------------------------------------------------------
SUBROUTINE grid_gather( f_in, f_out )
!----------------------------------------------------------------------------
!
! ... gathers nproc distributed data on the first processor of every pool
!
! ... REAL*8 f_in = distributed variable (nxx)
! ... REAL*8 f_out = gathered variable (nr1x*nr2x*nr3x)
!
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
REAL(DP) :: f_in( : ), f_out( : )
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dfftp%nproc-1), recvcount(0:dfftp%nproc-1)
!
IF( size( f_in ) < dfftp%nnr ) &
CALL errore( ' grid_gather ', ' f_in too small ', dfftp%nnr - size( f_in ) )
!
CALL start_clock( 'gather' )
!
DO proc = 0, ( dfftp%nproc - 1 )
!
recvcount(proc) = dfftp%nnp * dfftp%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + recvcount(proc-1)
!
ENDIF
!
ENDDO
!
info = size( f_out ) - displs( dfftp%nproc - 1 ) - recvcount( dfftp%nproc - 1 )
!
IF( info < 0 ) &
CALL errore( ' grid_gather ', ' f_out too small ', -info )
!
info = 0
!
CALL MPI_GATHERV( f_in, recvcount(dfftp%mype), MPI_DOUBLE_PRECISION, f_out, &
recvcount, displs, MPI_DOUBLE_PRECISION, dfftp%root, &
dfftp%comm, info )
!
CALL errore( 'grid_gather', 'info<>0', info )
!
CALL stop_clock( 'gather' )
!
#else
CALL errore('grid_gather', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE grid_gather
!----------------------------------------------------------------------------
SUBROUTINE grid_scatter( f_in, f_out )
!----------------------------------------------------------------------------
!
! ... scatters data from the first processor of every pool
!
! ... REAL*8 f_in = gathered variable (nr1x*nr2x*nr3x)
! ... REAL*8 f_out = distributed variable (nxx)
!
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
REAL(DP) :: f_in( : ), f_out( : )
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dfftp%nproc-1), sendcount(0:dfftp%nproc-1)
!
IF( size( f_out ) < dfftp%nnr ) &
CALL errore( ' grid_scatter ', ' f_out too small ', dfftp%nnr - size( f_in ) )
!
CALL start_clock( 'scatter' )
!
DO proc = 0, ( dfftp%nproc - 1 )
!
sendcount(proc) = dfftp%nnp * dfftp%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + sendcount(proc-1)
!
ENDIF
!
ENDDO
!
info = size( f_in ) - displs( dfftp%nproc - 1 ) - sendcount( dfftp%nproc - 1 )
!
IF( info < 0 ) &
CALL errore( ' grid_scatter ', ' f_in too small ', -info )
!
info = 0
!
CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_DOUBLE_PRECISION, &
f_out, sendcount(dfftp%mype), MPI_DOUBLE_PRECISION, &
dfftp%root, dfftp%comm, info )
!
CALL errore( 'grid_scatter', 'info<>0', info )
!
IF ( sendcount(dfftp%mype) /= dfftp%nnr ) f_out(sendcount(dfftp%mype)+1:dfftp%nnr) = 0.D0
!
CALL stop_clock( 'scatter' )
!
#else
CALL errore('grid_scatter', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE grid_scatter
!
! ... "gather"-like subroutines
!
!-----------------------------------------------------------------------
SUBROUTINE cgather_sym( f_in, f_out )
!-----------------------------------------------------------------------
!
! ... gather complex data for symmetrization (in phonon code)
! ... COMPLEX*16 f_in = distributed variable (nrxx)
! ... COMPLEX*16 f_out = gathered variable (nr1x*nr2x*nr3x)
!
USE mp, ONLY : mp_barrier
USE parallel_include
!
IMPLICIT NONE
!
COMPLEX(DP) :: f_in( : ), f_out(:)
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dfftp%nproc-1), recvcount(0:dfftp%nproc-1)
!
!
CALL start_clock( 'cgather' )
!
DO proc = 0, ( dfftp%nproc - 1 )
!
recvcount(proc) = 2 * dfftp%nnp * dfftp%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + recvcount(proc-1)
!
ENDIF
!
ENDDO
!
CALL mp_barrier( dfftp%comm )
!
CALL MPI_ALLGATHERV( f_in, recvcount(dfftp%mype), MPI_DOUBLE_PRECISION, &
f_out, recvcount, displs, MPI_DOUBLE_PRECISION, &
dfftp%comm, info )
!
CALL errore( 'cgather_sym', 'info<>0', info )
!
! CALL mp_barrier( dfftp%comm )
!
CALL stop_clock( 'cgather' )
!
#else
CALL errore('cgather_sym', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE cgather_sym
!
!----------------------------------------------------------------------------
SUBROUTINE cgather_smooth ( f_in, f_out )
!----------------------------------------------------------------------------
!
! ... gathers data on the smooth AND complex fft grid
!
! ... gathers nproc distributed data on the first processor of every pool
!
! ... COMPLEX*16 f_in = distributed variable ( dffts%nnr )
! ... COMPLEX*16 f_out = gathered variable (nr1sx*nr2sx*nr3sx)
!
USE mp, ONLY : mp_barrier
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
COMPLEX(DP) :: f_in(:), f_out(:)
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dfftp%nproc-1), recvcount(0:dfftp%nproc-1)
!
!
CALL start_clock( 'gather' )
!
DO proc = 0, ( dfftp%nproc - 1 )
!
recvcount(proc) = 2 * dffts%nnp * dffts%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + recvcount(proc-1)
!
ENDIF
!
ENDDO
!
CALL mp_barrier( dfftp%comm )
!
CALL MPI_GATHERV( f_in, recvcount(dfftp%mype), MPI_DOUBLE_PRECISION, f_out, &
recvcount, displs, MPI_DOUBLE_PRECISION, dfftp%root, &
dfftp%comm, info )
!
CALL errore( 'cgather_smooth', 'info<>0', info )
!
CALL stop_clock( 'gather' )
!
#else
CALL errore('cgather_smooth', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE cgather_smooth
!
!----------------------------------------------------------------------------
SUBROUTINE cgather_custom ( f_in, f_out, dfftt )
!----------------------------------------------------------------------------
!
! ... gathers data on the custom AND complex fft grid
!
! ... gathers nproc distributed data on the first processor of every pool
!
! ... COMPLEX*16 f_in = distributed variable ( dfftt%nnr )
! ... COMPLEX*16 f_out = gathered variable (nr1sx*nr2sx*nr3sx)
!
USE mp, ONLY : mp_barrier
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
COMPLEX(DP) :: f_in(:), f_out(:)
TYPE ( fft_dlay_descriptor ), INTENT(IN) :: dfftt
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dfftp%nproc-1), recvcount(0:dfftp%nproc-1)
!
!
CALL start_clock( 'gather' )
!
DO proc = 0, ( dfftp%nproc - 1 )
!
recvcount(proc) = 2 * dfftt%nnp * dfftt%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + recvcount(proc-1)
!
ENDIF
!
ENDDO
!
CALL mp_barrier( dfftp%comm )
!
CALL MPI_GATHERV( f_in, recvcount(dfftp%mype), MPI_DOUBLE_PRECISION, f_out, &
recvcount, displs, MPI_DOUBLE_PRECISION, dfftp%root, &
dfftp%comm, info )
!
CALL errore( 'cgather_custom', 'info<>0', info )
!
CALL stop_clock( 'gather' )
!
#else
CALL errore('cgather_custom', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE cgather_custom
!
! ... "scatter"-like subroutines
!
!----------------------------------------------------------------------------
SUBROUTINE cscatter_sym( f_in, f_out )
!----------------------------------------------------------------------------
!
! ... scatters data from the first processor of every pool
!
! ... COMPLEX*16 f_in = gathered variable (nr1x*nr2x*nr3x)
! ... COMPLEX*16 f_out = distributed variable (nxx)
!
USE mp, ONLY : mp_barrier
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
COMPLEX(DP) :: f_in(:), f_out(:)
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dfftp%nproc-1), sendcount(0:dfftp%nproc-1)
!
!
CALL start_clock( 'cscatter_sym' )
!
DO proc = 0, ( dfftp%nproc - 1 )
!
sendcount(proc) = 2 * dfftp%nnp * dfftp%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + sendcount(proc-1)
!
ENDIF
!
ENDDO
!
CALL mp_barrier( dfftp%comm )
!
CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_DOUBLE_PRECISION, &
f_out, sendcount(dfftp%mype), MPI_DOUBLE_PRECISION, &
dfftp%root, dfftp%comm, info )
!
CALL errore( 'cscatter_sym', 'info<>0', info )
!
IF ( sendcount(dfftp%mype) /= dfftp%nnr ) f_out(sendcount(dfftp%mype)+1: dfftp%nnr ) = 0.D0
!
CALL stop_clock( 'cscatter_sym' )
!
#else
CALL errore('cscatter_sym', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE cscatter_sym
!
!----------------------------------------------------------------------------
SUBROUTINE cscatter_smooth( f_in, f_out )
!----------------------------------------------------------------------------
!
! ... scatters data on the smooth AND complex fft grid
! ... scatters data from the first processor of every pool
!
! ... COMPLEX*16 f_in = gathered variable (nr1sx*nr2sx*nr3sx)
! ... COMPLEX*16 f_out = distributed variable ( dffts%nnr)
!
USE mp, ONLY : mp_barrier
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
COMPLEX(DP) :: f_in(:), f_out(:)
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dfftp%nproc-1), sendcount(0:dfftp%nproc-1)
!
!
CALL start_clock( 'scatter' )
!
DO proc = 0, ( dfftp%nproc - 1 )
!
sendcount(proc) = 2 * dffts%nnp * dffts%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + sendcount(proc-1)
!
ENDIF
!
ENDDO
!
CALL mp_barrier( dfftp%comm )
!
CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_DOUBLE_PRECISION, &
f_out, sendcount(dfftp%mype), MPI_DOUBLE_PRECISION, &
dfftp%root, dfftp%comm, info )
!
CALL errore( 'scatter', 'info<>0', info )
!
IF ( sendcount(dfftp%mype) /= dffts%nnr ) f_out(sendcount(dfftp%mype)+1: dffts%nnr ) = 0.D0
!
CALL stop_clock( 'scatter' )
!
#else
CALL errore('cscatter_smooth', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE cscatter_smooth
!
!----------------------------------------------------------------------------
SUBROUTINE cscatter_custom( f_in, f_out, dfftt )
!----------------------------------------------------------------------------
!
! ... scatters data on the custom AND complex fft grid
! ... scatters data from the first processor of every pool
!
! ... COMPLEX*16 f_in = gathered variable (nr1sx*nr2sx*nr3sx)
! ... COMPLEX*16 f_out = distributed variable ( dfftt%nnr)
!
USE mp, ONLY : mp_barrier
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
COMPLEX(DP) :: f_in(:), f_out(:)
TYPE ( fft_dlay_descriptor ), INTENT(IN) :: dfftt
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dfftp%nproc-1), sendcount(0:dfftp%nproc-1)
!
!
CALL start_clock( 'scatter' )
!
DO proc = 0, ( dfftp%nproc - 1 )
!
sendcount(proc) = 2 * dfftt%nnp * dfftt%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + sendcount(proc-1)
!
ENDIF
!
ENDDO
!
CALL mp_barrier( dfftp%comm )
!
CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_DOUBLE_PRECISION, &
f_out, sendcount(dfftp%mype), MPI_DOUBLE_PRECISION, &
dfftp%root, dfftp%comm, info )
!
CALL errore( 'scatter', 'info<>0', info )
!
IF ( sendcount(dfftp%mype) /= dfftt%nnr ) f_out(sendcount(dfftp%mype)+1: dfftt%nnr ) = 0.D0
!
CALL stop_clock( 'scatter' )
!
#else
CALL errore('cscatter_custom', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE cscatter_custom
!
!----------------------------------------------------------------------------
SUBROUTINE gather_smooth ( f_in, f_out )
!----------------------------------------------------------------------------
!
! ... gathers data on the smooth AND real fft grid
!
! ... gathers nproc distributed data on the first processor of every pool
!
! ... REAL*8 f_in = distributed variable ( dffts%nnr )
! ... REAL*8 f_out = gathered variable (nr1sx*nr2sx*nr3sx)
!
USE mp, ONLY : mp_barrier
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
REAL(DP) :: f_in(:), f_out(:)
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dffts%nproc-1), recvcount(0:dffts%nproc-1)
!
!
CALL start_clock( 'gather' )
!
DO proc = 0, ( dffts%nproc - 1 )
!
recvcount(proc) = dffts%nnp * dffts%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + recvcount(proc-1)
!
ENDIF
!
ENDDO
!
CALL mp_barrier( dffts%comm )
!
CALL MPI_GATHERV( f_in, recvcount(dffts%mype), MPI_DOUBLE_PRECISION, f_out, &
recvcount, displs, MPI_DOUBLE_PRECISION, dffts%root, &
dffts%comm, info )
!
CALL errore( 'gather', 'info<>0', info )
!
CALL stop_clock( 'gather' )
!
#else
CALL errore('gather_smooth', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE gather_smooth
!
!----------------------------------------------------------------------------
SUBROUTINE scatter_smooth( f_in, f_out )
!----------------------------------------------------------------------------
!
! ... scatters data on the smooth AND real fft grid
! ... scatters data from the first processor of every pool
!
! ... REAL*8 f_in = gathered variable (nr1sx*nr2sx*nr3sx)
! ... REAL*8 f_out = distributed variable ( dffts%nnr)
!
USE mp, ONLY : mp_barrier
USE kinds, ONLY : DP
USE parallel_include
!
IMPLICIT NONE
!
REAL(DP) :: f_in(:), f_out(:)
!
#if defined (__MPI)
!
INTEGER :: proc, info
INTEGER :: displs(0:dffts%nproc-1), sendcount(0:dffts%nproc-1)
!
!
CALL start_clock( 'scatter' )
!
DO proc = 0, ( dffts%nproc - 1 )
!
sendcount(proc) = dffts%nnp * dffts%npp(proc+1)
!
IF ( proc == 0 ) THEN
!
displs(proc) = 0
!
ELSE
!
displs(proc) = displs(proc-1) + sendcount(proc-1)
!
ENDIF
!
ENDDO
!
CALL mp_barrier( dffts%comm )
!
CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_DOUBLE_PRECISION, &
f_out, sendcount(dffts%mype), MPI_DOUBLE_PRECISION, &
dffts%root, dffts%comm, info )
!
CALL errore( 'scatter', 'info<>0', info )
!
IF ( sendcount(dffts%mype) /= dffts%nnr ) f_out(sendcount(dffts%mype)+1: dffts%nnr ) = 0.D0
!
CALL stop_clock( 'scatter' )
!
#else
CALL errore('scatter_smooth', 'do not use in serial execution', 1)
#endif
!
RETURN
!
END SUBROUTINE scatter_smooth
!
SUBROUTINE tg_gather( dffts, v, tg_v )
!
USE parallel_include
!
USE fft_types, ONLY : fft_dlay_descriptor
! T.G.
! NOGRP: Number of processors per orbital task group
IMPLICIT NONE
TYPE(fft_dlay_descriptor), INTENT(in) :: dffts
REAL(DP) :: v(:)
REAL(DP) :: tg_v(:)
INTEGER :: nsiz, i, ierr, nsiz_tg
INTEGER :: recv_cnt( dffts%nogrp ), recv_displ( dffts%nogrp )
nsiz_tg = dffts%tg_nnr * dffts%nogrp
IF( size( tg_v ) < nsiz_tg ) &
CALL errore( ' tg_gather ', ' tg_v too small ', ( nsiz_tg - size( tg_v ) ) )
nsiz = dffts%npp( dffts%mype+1 ) * dffts%nr1x * dffts%nr2x
IF( size( v ) < nsiz ) &
CALL errore( ' tg_gather ', ' v too small ', ( nsiz - size( v ) ) )
!
! The potential in v is distributed across all processors
! We need to redistribute it so that it is completely contained in the
! processors of an orbital TASK-GROUP
!
recv_cnt(1) = dffts%npp( dffts%nolist(1) + 1 ) * dffts%nr1x * dffts%nr2x
recv_displ(1) = 0
DO i = 2, dffts%nogrp
recv_cnt(i) = dffts%npp( dffts%nolist(i) + 1 ) * dffts%nr1x * dffts%nr2x
recv_displ(i) = recv_displ(i-1) + recv_cnt(i-1)
ENDDO
! clean only elements that will not be overwritten
!
DO i = recv_displ(dffts%nogrp) + recv_cnt( dffts%nogrp ) + 1, size( tg_v )
tg_v( i ) = 0.0d0
ENDDO
#if defined (__MPI)
CALL MPI_Allgatherv( v(1), nsiz, MPI_DOUBLE_PRECISION, &
tg_v(1), recv_cnt, recv_displ, MPI_DOUBLE_PRECISION, dffts%ogrp_comm, IERR)
IF( ierr /= 0 ) &
CALL errore( ' tg_gather ', ' MPI_Allgatherv ', abs( ierr ) )
#endif
END SUBROUTINE tg_gather
!
! Complex version of previous routine
!
SUBROUTINE tg_cgather( dffts, v, tg_v )
!
USE parallel_include
!
USE fft_types, ONLY : fft_dlay_descriptor
! T.G.
! NOGRP: Number of processors per orbital task group
IMPLICIT NONE
TYPE(fft_dlay_descriptor), INTENT(in) :: dffts
COMPLEX(DP) :: v(:)
COMPLEX(DP) :: tg_v(:)
INTEGER :: nsiz, i, ierr, nsiz_tg
INTEGER :: recv_cnt( dffts%nogrp ), recv_displ( dffts%nogrp )
nsiz_tg = dffts%tg_nnr * dffts%nogrp
IF( size( tg_v ) < nsiz_tg ) &
CALL errore( ' tg_gather ', ' tg_v too small ', ( nsiz_tg - size( tg_v ) ) )
nsiz = dffts%npp( dffts%mype+1 ) * dffts%nr1x * dffts%nr2x
IF( size( v ) < nsiz ) &
CALL errore( ' tg_gather ', ' v too small ', ( nsiz - size( v ) ) )
!
! The potential in v is distributed across all processors
! We need to redistribute it so that it is completely contained in the
! processors of an orbital TASK-GROUP
!
recv_cnt(1) = dffts%npp( dffts%nolist(1) + 1 ) * dffts%nr1x * dffts%nr2x
recv_displ(1) = 0
DO i = 2, dffts%nogrp
recv_cnt(i) = dffts%npp( dffts%nolist(i) + 1 ) * dffts%nr1x * dffts%nr2x
recv_displ(i) = recv_displ(i-1) + recv_cnt(i-1)
ENDDO
! clean only elements that will not be overwritten
!
DO i = recv_displ(dffts%nogrp) + recv_cnt( dffts%nogrp ) + 1, size( tg_v )
tg_v( i ) = (0.0d0,0.0d0)
ENDDO
!
! The quantities are complex, multiply the cunters by 2 and gather
! real numbers
!
nsiz = 2 * nsiz
recv_cnt = 2 * recv_cnt
recv_displ = 2 * recv_displ
#if defined (__MPI)
CALL MPI_Allgatherv( v(1), nsiz, MPI_DOUBLE_PRECISION, &
tg_v(1), recv_cnt, recv_displ, MPI_DOUBLE_PRECISION, dffts%ogrp_comm, IERR)
IF( ierr /= 0 ) &
CALL errore( ' tg_cgather ', ' MPI_Allgatherv ', abs( ierr ) )
#endif
END SUBROUTINE tg_cgather
!=----------------------------------------------------------------------=!
END MODULE fft_base
!=----------------------------------------------------------------------=!
|
