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quantum-espresso/Modules/fft_types.f90

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!
! Copyright (C) 2002 FPMD 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 .
!
MODULE fft_types
USE io_global, ONLY : stdout
IMPLICIT NONE
SAVE
TYPE fft_dlay_descriptor
INTEGER :: nst ! total number of sticks
INTEGER, POINTER :: nsp(:) ! number of sticks per processor ( potential )
! using proc index starting from 1 !!
! on proc mpime -> nsp( mpime + 1 )
INTEGER, POINTER :: nsw(:) ! number of sticks per processor ( wave func )
! using proc index as above
INTEGER :: nr1 !
INTEGER :: nr2 ! effective FFT dimensions
INTEGER :: nr3 !
INTEGER :: nr1x !
INTEGER :: nr2x ! FFT grids leading dimensions
INTEGER :: nr3x !
INTEGER :: npl ! number of "Z" planes for this processor = npp( mpime + 1 )
INTEGER :: nnp ! number of 0 and non 0 sticks in a plane ( ~nr1*nr2/nproc )
INTEGER :: nnr ! local number of FFT grid elements ( ~nr1*nr2*nr3/proc )
INTEGER, POINTER :: ngl(:) ! per proc. no. of non zero charge density/potential components
INTEGER, POINTER :: nwl(:) ! per proc. no. of non zero wave function plane components
INTEGER, POINTER :: npp(:) ! number of "Z" planes per processor
INTEGER, POINTER :: ipp(:) ! offset of the first "Z" plane on each proc ( 0 on the first proc!!!)
INTEGER, POINTER :: iss(:) ! index of the first stick on each proc
INTEGER, POINTER :: isind(:) ! for each position in the plane indicate the stick index
INTEGER, POINTER :: ismap(:) ! for each stick in the plane indicate the position
INTEGER, POINTER :: iplp(:) ! indicate which "Y" plane should be FFTed ( potential )
INTEGER, POINTER :: iplw(:) ! indicate which "Y" plane should be FFTed ( wave func )
!
! descriptor id and pointer, for future use
!
INTEGER :: id
INTEGER :: tptr
!
! Sub (box) grid descriptor
!
INTEGER, POINTER :: irb(:,:) ! the offset of the box corner
INTEGER, POINTER :: imin3(:) ! the starting local plane
INTEGER, POINTER :: imax3(:) ! the last local plane
INTEGER, POINTER :: np3(:) ! number of local plane for the box fft
!
! fft parallelization
!
INTEGER :: mype ! my processor id (starting from 0) in the fft group
INTEGER :: comm ! communicator of the fft gruop
INTEGER :: nproc ! number of processor in the fft group
INTEGER :: root ! root processor
!
! task groups
!
LOGICAL :: have_task_groups
!
INTEGER :: me_pgrp ! task id for plane wave task group
INTEGER :: nogrp ! number of proc. in an orbital "task group"
INTEGER :: npgrp ! number of proc. in a plane-wave "task group"
INTEGER :: ogrp_comm ! orbital group communicator
INTEGER :: pgrp_comm ! plane-wave group communicator
INTEGER, POINTER :: nolist(:) ! list of pes in orbital group
INTEGER, POINTER :: nplist(:) ! list of pes in pw group
!
INTEGER :: tg_nnr ! maximum among nnr
INTEGER, POINTER :: tg_nsw(:) ! number of sticks per task group ( wave func )
INTEGER, POINTER :: tg_npp(:) ! number of "Z" planes per task group
INTEGER, POINTER :: tg_snd(:) ! number of element to be sent in group redist
INTEGER, POINTER :: tg_rcv(:) ! number of element to be received in group redist
INTEGER, POINTER :: tg_psdsp(:)! send displacement for all to all (pack)
INTEGER, POINTER :: tg_usdsp(:)! send displacement for all to all (unpack)
INTEGER, POINTER :: tg_rdsp(:)! receive displacement for all to all
!
END TYPE
INTEGER, PRIVATE :: icount = 0
CONTAINS
SUBROUTINE fft_dlay_allocate( desc, mype, root, nproc, comm, nogrp, nx, ny )
TYPE (fft_dlay_descriptor) :: desc
INTEGER, INTENT(in) :: mype, root, nproc, comm, nx, ny ! mype starting from 0
INTEGER, INTENT(in) :: nogrp ! number of task groups
ALLOCATE( desc%nsp( nproc ) )
ALLOCATE( desc%nsw( nproc ) )
ALLOCATE( desc%ngl( nproc ) )
ALLOCATE( desc%nwl( nproc ) )
ALLOCATE( desc%npp( nproc ) )
ALLOCATE( desc%ipp( nproc ) )
ALLOCATE( desc%iss( nproc ) )
ALLOCATE( desc%isind( nx * ny ) )
ALLOCATE( desc%ismap( nx * ny ) )
ALLOCATE( desc%iplp( nx ) )
ALLOCATE( desc%iplw( nx ) )
desc%nsp = 0
desc%nsw = 0
desc%ngl = 0
desc%nwl = 0
desc%npp = 0
desc%ipp = 0
desc%iss = 0
desc%isind = 0
desc%ismap = 0
desc%iplp = 0
desc%iplw = 0
desc%id = 0
desc%mype = mype
desc%comm = comm
desc%nproc = nproc
desc%root = root
desc%have_task_groups = .false.
IF( nogrp > 1 ) &
desc%have_task_groups = .true.
desc%me_pgrp = 0
!
IF( MOD( nproc, MAX( 1, nogrp ) ) /= 0 ) &
CALL errore( " fft_dlay_allocate ", "the number of task groups should be a divisor of nproc ", 1 )
desc%nogrp = MAX( 1, nogrp )
desc%npgrp = nproc / MAX( 1, nogrp )
desc%ogrp_comm = 0
desc%pgrp_comm = 0
ALLOCATE( desc%nolist( desc%nogrp ) )
ALLOCATE( desc%nplist( desc%npgrp ) )
desc%nolist = 0
desc%nplist = 0
NULLIFY( desc%tg_nsw )
NULLIFY( desc%tg_npp )
NULLIFY( desc%tg_snd )
NULLIFY( desc%tg_rcv )
NULLIFY( desc%tg_psdsp )
NULLIFY( desc%tg_usdsp )
NULLIFY( desc%tg_rdsp )
END SUBROUTINE fft_dlay_allocate
SUBROUTINE fft_dlay_deallocate( desc )
TYPE (fft_dlay_descriptor) :: desc
IF ( associated( desc%nsp ) ) DEALLOCATE( desc%nsp )
IF ( associated( desc%nsw ) ) DEALLOCATE( desc%nsw )
IF ( associated( desc%ngl ) ) DEALLOCATE( desc%ngl )
IF ( associated( desc%nwl ) ) DEALLOCATE( desc%nwl )
IF ( associated( desc%npp ) ) DEALLOCATE( desc%npp )
IF ( associated( desc%ipp ) ) DEALLOCATE( desc%ipp )
IF ( associated( desc%iss ) ) DEALLOCATE( desc%iss )
IF ( associated( desc%isind ) ) DEALLOCATE( desc%isind )
IF ( associated( desc%ismap ) ) DEALLOCATE( desc%ismap )
IF ( associated( desc%iplp ) ) DEALLOCATE( desc%iplp )
IF ( associated( desc%iplw ) ) DEALLOCATE( desc%iplw )
IF ( associated( desc%nolist ) ) DEALLOCATE( desc%nolist )
IF ( associated( desc%nplist ) ) DEALLOCATE( desc%nplist )
desc%id = 0
IF( desc%have_task_groups ) THEN
IF ( associated( desc%tg_nsw ) ) DEALLOCATE( desc%tg_nsw )
IF ( associated( desc%tg_npp ) ) DEALLOCATE( desc%tg_npp )
IF ( associated( desc%tg_snd ) ) DEALLOCATE( desc%tg_snd )
IF ( associated( desc%tg_rcv ) ) DEALLOCATE( desc%tg_rcv )
IF ( associated( desc%tg_psdsp ) ) DEALLOCATE( desc%tg_psdsp )
IF ( associated( desc%tg_usdsp ) ) DEALLOCATE( desc%tg_usdsp )
IF ( associated( desc%tg_rdsp ) ) DEALLOCATE( desc%tg_rdsp )
ENDIF
desc%have_task_groups = .false.
END SUBROUTINE fft_dlay_deallocate
!=----------------------------------------------------------------------------=!
SUBROUTINE fft_box_allocate( desc, mype, root, nproc, comm, nat )
TYPE (fft_dlay_descriptor) :: desc
INTEGER, INTENT(in) :: nat, nproc, mype, root, comm ! mype starting from 0
ALLOCATE( desc%irb( 3, nat ) )
ALLOCATE( desc%imin3( nat ) )
ALLOCATE( desc%imax3( nat ) )
ALLOCATE( desc%npp( nproc ) )
ALLOCATE( desc%ipp( nproc ) )
ALLOCATE( desc%np3( nat ) )
desc%irb = 0
desc%imin3 = 0
desc%imax3 = 0
desc%npp = 0
desc%ipp = 0
desc%np3 = 0
desc%mype = mype
desc%nproc = nproc
desc%comm = comm
desc%root = root
desc%have_task_groups = .false.
END SUBROUTINE fft_box_allocate
SUBROUTINE fft_box_deallocate( desc )
TYPE (fft_dlay_descriptor) :: desc
IF( associated( desc%irb ) ) DEALLOCATE( desc%irb )
IF( associated( desc%imin3 ) ) DEALLOCATE( desc%imin3 )
IF( associated( desc%imax3 ) ) DEALLOCATE( desc%imax3 )
IF( associated( desc%npp ) ) DEALLOCATE( desc%npp )
IF( associated( desc%ipp ) ) DEALLOCATE( desc%ipp )
IF( associated( desc%np3 ) ) DEALLOCATE( desc%np3 )
desc%have_task_groups = .false.
END SUBROUTINE fft_box_deallocate
!=----------------------------------------------------------------------------=!
SUBROUTINE fft_dlay_set( desc, tk, nst, nr1, nr2, nr3, nr1x, nr2x, nr3x, &
ub, lb, idx, in1, in2, ncp, ncpw, ngp, ngpw, st, stw )
TYPE (fft_dlay_descriptor) :: desc
LOGICAL, INTENT(in) :: tk
INTEGER, INTENT(in) :: nst
INTEGER, INTENT(in) :: nr1, nr2, nr3 ! size of real space grid
INTEGER, INTENT(in) :: nr1x, nr2x, nr3x ! padded size of real space grid
INTEGER, INTENT(in) :: ub(3), lb(3) ! upper and lower bound of real space indices
INTEGER, INTENT(in) :: idx(:)
INTEGER, INTENT(in) :: in1(:)
INTEGER, INTENT(in) :: in2(:)
INTEGER, INTENT(in) :: ncp(:)
INTEGER, INTENT(in) :: ncpw(:)
INTEGER, INTENT(in) :: ngp(:)
INTEGER, INTENT(in) :: ngpw(:)
INTEGER, INTENT(in) :: st( lb(1) : ub(1), lb(2) : ub(2) )
INTEGER, INTENT(in) :: stw( lb(1) : ub(1), lb(2) : ub(2) )
INTEGER :: npp( desc%nproc ), n3( desc%nproc ), nsp( desc%nproc )
INTEGER :: np, nq, i, is, iss, i1, i2, m1, m2, n1, n2, ip
! Task-grouping C. Bekas
!
INTEGER :: sm
IF( ( size( desc%ngl ) < desc%nproc ) .or. ( size( desc%npp ) < desc%nproc ) .or. &
( size( desc%ipp ) < desc%nproc ) .or. ( size( desc%iss ) < desc%nproc ) ) &
CALL errore( ' fft_dlay_set ', ' wrong descriptor dimensions ', 1 )
IF( ( nr1 > nr1x ) .or. ( nr2 > nr2x ) .or. ( nr3 > nr3x ) ) &
CALL errore( ' fft_dlay_set ', ' wrong fft dimensions ', 2 )
IF( ( size( idx ) < nst ) .or. ( size( in1 ) < nst ) .or. ( size( in2 ) < nst ) ) &
CALL errore( ' fft_dlay_set ', ' wrong number of stick dimensions ', 3 )
IF( ( size( ncp ) < desc%nproc ) .or. ( size( ngp ) < desc%nproc ) ) &
CALL errore( ' fft_dlay_set ', ' wrong stick dimensions ', 4 )
! Set the number of "xy" planes for each processor
! in other word do a slab partition along the z axis
sm = 0
npp = 0
IF ( desc%nproc == 1 ) THEN
npp(1) = nr3
ELSEIF( desc%nproc <= nr3 ) THEN
np = nr3 / desc%nproc
nq = nr3 - np * desc%nproc
DO i = 1, desc%nproc
npp(i) = np
IF ( i <= nq ) npp(i) = np + 1
ENDDO
ELSE
DO ip = 1, nr3 ! some compiler complains for empty DO loops
DO i = 1, desc%nproc, desc%nogrp
npp(i) = npp(i) + 1
sm = sm + 1
IF ( sm == nr3 ) exit
ENDDO
IF ( sm == nr3 ) exit
ENDDO
ENDIF
desc%npp( 1:desc%nproc ) = npp
desc%npl = npp( desc%mype + 1 )
! Find out the index of the starting plane on each proc
n3 = 0
DO i = 2, desc%nproc
n3(i) = n3(i-1) + npp(i-1)
ENDDO
desc%ipp( 1:desc%nproc ) = n3
! Set the proper number of sticks
IF( .not. tk ) THEN
desc%nst = 2*nst - 1
ELSE
desc%nst = nst
ENDIF
! Set fft actual and leading dimensions
desc%nr1 = nr1
desc%nr2 = nr2
desc%nr3 = nr3
desc%nr1x = nr1x
desc%nr2x = nr2x
desc%nr3x = nr3x
desc%nnp = nr1x * nr2x ! see ncplane
! Set fft local workspace dimension
IF ( desc%nproc == 1 ) THEN
desc%nnr = nr1x * nr2x * nr3x
desc%tg_nnr = desc%nnr
ELSE
desc%nnr = max( nr3x * ncp( desc%mype + 1 ), nr1x * nr2x * npp( desc%mype + 1 ) )
desc%nnr = max( 1, desc%nnr ) ! ensure that desc%nrr > 0 ( for extreme parallelism )
desc%tg_nnr = desc%nnr
DO i = 1, desc%nproc
desc%tg_nnr = max( desc%tg_nnr, nr3x * ncp( i ) )
desc%tg_nnr = max( desc%tg_nnr, nr1x * nr2x * npp( i ) )
ENDDO
desc%tg_nnr = max( 1, desc%tg_nnr ) ! ensure that desc%nrr > 0 ( for extreme parallelism )
ENDIF
desc%ngl( 1:desc%nproc ) = ngp( 1:desc%nproc )
desc%nwl( 1:desc%nproc ) = ngpw( 1:desc%nproc )
IF( size( desc%isind ) < ( nr1x * nr2x ) ) &
CALL errore( ' fft_dlay_set ', ' wrong descriptor dimensions, isind ', 5 )
IF( size( desc%iplp ) < ( nr1x ) .or. size( desc%iplw ) < ( nr1x ) ) &
CALL errore( ' fft_dlay_set ', ' wrong descriptor dimensions, ipl ', 5 )
!
! 1. Temporarily store in the array "desc%isind" the index of the processor
! that own the corresponding stick (index of proc starting from 1)
! 2. Set the array elements of "desc%iplw" and "desc%iplp" to one
! for that index corresponding to YZ planes containing at least one stick
! this are used in the FFT transform along Y
!
desc%isind = 0
desc%iplp = 0
desc%iplw = 0
DO iss = 1, nst
is = idx( iss )
i1 = in1( is )
i2 = in2( is )
IF( st( i1, i2 ) > 0 ) THEN
m1 = i1 + 1; IF ( m1 < 1 ) m1 = m1 + nr1
m2 = i2 + 1; IF ( m2 < 1 ) m2 = m2 + nr2
IF( stw( i1, i2 ) > 0 ) THEN
desc%isind( m1 + ( m2 - 1 ) * nr1x ) = st( i1, i2 )
desc%iplw( m1 ) = 1
ELSE
desc%isind( m1 + ( m2 - 1 ) * nr1x ) = -st( i1, i2 )
ENDIF
desc%iplp( m1 ) = 1
IF( .not. tk ) THEN
n1 = -i1 + 1; IF ( n1 < 1 ) n1 = n1 + nr1
n2 = -i2 + 1; IF ( n2 < 1 ) n2 = n2 + nr2
IF( stw( -i1, -i2 ) > 0 ) THEN
desc%isind( n1 + ( n2 - 1 ) * nr1x ) = st( -i1, -i2 )
desc%iplw( n1 ) = 1
ELSE
desc%isind( n1 + ( n2 - 1 ) * nr1x ) = -st( -i1, -i2 )
ENDIF
desc%iplp( n1 ) = 1
ENDIF
ENDIF
ENDDO
!
! Compute for each proc the global index ( starting from 0 ) of the first
! local stick ( desc%iss )
!
DO i = 1, desc%nproc
IF( i == 1 ) THEN
desc%iss( i ) = 0
ELSE
desc%iss( i ) = desc%iss( i - 1 ) + ncp( i - 1 )
ENDIF
ENDDO
IF( size( desc%ismap ) < ( nst ) ) &
CALL errore( ' fft_dlay_set ', ' wrong descriptor dimensions ', 6 )
!
! 1. Set the array desc%ismap which maps stick indexes to
! position in the palne ( iss )
! 2. Re-set the array "desc%isind", that maps position
! in the plane with stick indexes (it is the inverse of desc%ismap )
!
! wave function sticks first
desc%ismap = 0
nsp = 0
DO iss = 1, size( desc%isind )
ip = desc%isind( iss )
IF( ip > 0 ) THEN
nsp( ip ) = nsp( ip ) + 1
desc%ismap( nsp( ip ) + desc%iss( ip ) ) = iss
IF( ip == ( desc%mype + 1 ) ) THEN
desc%isind( iss ) = nsp( ip )
ELSE
desc%isind( iss ) = 0
ENDIF
ENDIF
ENDDO
! chack number of stick against the input value
IF( any( nsp( 1:desc%nproc ) /= ncpw( 1:desc%nproc ) ) ) THEN
DO ip = 1, desc%nproc
WRITE( stdout,*) ' * ', ip, ' * ', nsp( ip ), ' /= ', ncpw( ip )
ENDDO
CALL errore( ' fft_dlay_set ', ' inconsistent number of sticks ', 7 )
ENDIF
desc%nsw( 1:desc%nproc ) = nsp( 1:desc%nproc )
! then add pseudopotential stick
DO iss = 1, size( desc%isind )
ip = desc%isind( iss )
IF( ip < 0 ) THEN
nsp( -ip ) = nsp( -ip ) + 1
desc%ismap( nsp( -ip ) + desc%iss( -ip ) ) = iss
IF( -ip == ( desc%mype + 1 ) ) THEN
desc%isind( iss ) = nsp( -ip )
ELSE
desc%isind( iss ) = 0
ENDIF
ENDIF
ENDDO
! chack number of stick against the input value
IF( any( nsp( 1:desc%nproc ) /= ncp( 1:desc%nproc ) ) ) THEN
DO ip = 1, desc%nproc
WRITE( stdout,*) ' * ', ip, ' * ', nsp( ip ), ' /= ', ncp( ip )
ENDDO
CALL errore( ' fft_dlay_set ', ' inconsistent number of sticks ', 8 )
ENDIF
desc%nsp( 1:desc%nproc ) = nsp( 1:desc%nproc )
icount = icount + 1
desc%id = icount
! Initialize the pointer to the fft tables
desc%tptr = icount
RETURN
END SUBROUTINE fft_dlay_set
!=----------------------------------------------------------------------------=!
SUBROUTINE fft_box_set( desc, nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nat, &
irb, npp, ipp )
IMPLICIT NONE
TYPE (fft_dlay_descriptor) :: desc
INTEGER, INTENT(in) :: nat
INTEGER, INTENT(in) :: irb( :, : )
INTEGER, INTENT(in) :: npp( : )
INTEGER, INTENT(in) :: ipp( : )
INTEGER, INTENT(in) :: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx
INTEGER :: ir3, ibig3, irb3, imin3, imax3, nr3, isa
IF( nat > size( desc%irb, 2 ) ) THEN
WRITE( stdout, fmt="( ///,'NAT, SIZE = ',2I10)" ) nat, size( desc%irb, 2 )
CALL errore(" fft_box_set ", " inconsistent dimensions ", 1 )
ENDIF
IF( desc%nproc > size( desc%npp ) ) &
CALL errore(" fft_box_set ", " inconsistent dimensions ", 2 )
desc%nr1 = nr1b
desc%nr2 = nr2b
desc%nr3 = nr3b
desc%nr1x = nr1bx
desc%nr2x = nr2bx
desc%nr3x = nr3bx
desc%irb( 1:3, 1:nat ) = irb( 1:3, 1:nat )
desc%npp( 1:desc%nproc ) = npp( 1:desc%nproc )
desc%ipp( 1:desc%nproc ) = ipp( 1:desc%nproc )
nr3 = sum( npp( 1:desc%nproc ) )
DO isa = 1, nat
imin3 = nr3b
imax3 = 1
irb3 = irb( 3, isa )
DO ir3 = 1, nr3b
ibig3 = 1 + mod( irb3 + ir3 - 2, nr3 )
IF( ibig3 < 1 .or. ibig3 > nr3 ) &
& CALL errore(' fft_box_set ',' ibig3 wrong ', ibig3 )
ibig3 = ibig3 - ipp( desc%mype + 1 )
IF ( ibig3 > 0 .and. ibig3 <= npp(desc%mype + 1) ) THEN
imin3 = min( imin3, ir3 )
imax3 = max( imax3, ir3 )
ENDIF
ENDDO
desc%imin3( isa ) = imin3
desc%imax3( isa ) = imax3
desc%np3( isa ) = imax3 - imin3 + 1
ENDDO
desc%have_task_groups = .false.
END SUBROUTINE fft_box_set
!=----------------------------------------------------------------------------=!
SUBROUTINE fft_dlay_scalar( desc, ub, lb, nr1, nr2, nr3, nr1x, nr2x, nr3x, stw )
IMPLICIT NONE
TYPE (fft_dlay_descriptor) :: desc
INTEGER, INTENT(in) :: lb(:), ub(:)
INTEGER, INTENT(in) :: stw( lb(2) : ub(2), lb(3) : ub(3) )
INTEGER :: nr1, nr2, nr3, nr1x, nr2x, nr3x
INTEGER :: m1, m2, i2, i3
IF( size( desc%iplw ) < nr3x .or. size( desc%isind ) < nr2x * nr3x ) &
CALL errore(' fft_dlay_scalar ', ' wrong dimensions ', 1 )
desc%isind = 0
desc%iplw = 0
desc%iplp = 1
desc%nr1 = nr1
desc%nr2 = nr2
desc%nr3 = nr3
desc%nr1x = nr1x
desc%nr2x = nr2x
desc%nr3x = nr3x
! here we are setting parameter as if we were
! in a serial code, sticks are along X dimension
! and not along Z
DO i2 = lb( 2 ), ub( 2 )
DO i3 = lb( 3 ), ub( 3 )
m1 = i2 + 1; IF ( m1 < 1 ) m1 = m1 + nr2
m2 = i3 + 1; IF ( m2 < 1 ) m2 = m2 + nr3
IF( stw( i2, i3 ) > 0 ) THEN
desc%isind( m1 + ( m2 - 1 ) * nr2x ) = 1 ! st( i1, i2 )
desc%iplw( m2 ) = 1
ENDIF
ENDDO
ENDDO
desc%nnr = nr1x * nr2x * nr3x
desc%npl = nr3
desc%nnp = nr1x * nr2x
desc%npp = nr3
desc%ipp = 0
desc%tg_nnr = desc%nnr
!
desc%have_task_groups = .false.
RETURN
END SUBROUTINE fft_dlay_scalar
END MODULE fft_types
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