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|
!
! Copyright (C) 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 .
!
!=---------------------------------------------------------------------------=!
SUBROUTINE invfft_y( fft_kind, f, dfft, howmany )
!! Compute G-space to R-space for a specific grid type
!!
!! **fft_kind = 'Rho'** :
!! inverse fourier transform of potentials and charge density f
!! On output, f is overwritten
!!
!! **fft_kind = 'Wave'** :
!! inverse fourier transform of wave functions f
!! On output, f is overwritten
!!
!! **fft_kind = 'tgWave'** :
!! inverse fourier transform of wave functions f with task group
!! On output, f is overwritten
!!
!! **dfft = FFT grid descriptor**, IMPORTANT NOTICE: grid is specified only by dfft.
!! No check is performed on the correspondence between dfft and fft_kind.
!! from all other cases
USE fft_scalar, ONLY: cfft3d, cfft3ds
USE fft_smallbox, ONLY: cft_b, cft_b_omp
USE fft_parallel, ONLY: tg_cft3s, many_cft3s
USE fft_parallel_2d, ONLY: tg_cft3s_2d => tg_cft3s
USE fft_types, ONLY: fft_type_descriptor
USE fft_param, ONLY: DP
IMPLICIT NONE
TYPE(fft_type_descriptor), INTENT(INOUT) :: dfft
CHARACTER(LEN=*), INTENT(IN) :: fft_kind
COMPLEX(DP) :: f(:)
INTEGER, OPTIONAL, INTENT(IN) :: howmany
INTEGER :: howmany_ = 1
CHARACTER(LEN=12) :: clock_label
IF(PRESENT(howmany) ) THEN
howmany_ = howmany
ELSE
howmany_ = 1
END IF
!
IF( fft_kind == 'Rho' ) THEN
clock_label = dfft%rho_clock_label
ELSE IF( fft_kind == 'Wave' .OR. fft_kind == 'tgWave' ) THEN
clock_label = dfft%wave_clock_label
ELSE
CALL fftx_error__( ' invfft ', ' unknown fft kind : '//fft_kind , 1 )
END IF
IF (clock_label == ' ') CALL fftx_error__( ' invfft ', ' uninitialized fft kind : '//fft_kind , 1 )
CALL start_clock(clock_label)
IF( dfft%lpara .and. dfft%use_pencil_decomposition ) THEN
IF( howmany_ == 1 ) THEN
IF( fft_kind == 'Rho' ) THEN
CALL tg_cft3s( f, dfft, 1 )
ELSE IF( fft_kind == 'Wave' ) THEN
CALL tg_cft3s( f, dfft, 2 )
ELSE IF( fft_kind == 'tgWave' ) THEN
CALL tg_cft3s( f, dfft, 3 )
END IF
ELSE
IF( fft_kind == 'Rho' ) THEN
CALL many_cft3s( f, dfft, 1, howmany )
ELSE IF( fft_kind == 'Wave' ) THEN
CALL many_cft3s( f, dfft, 2, howmany )
ELSE IF( fft_kind == 'tgWave' ) THEN
CALL fftx_error__( ' invfft ', ' howmany not yet implemented for parallel driver ', 1 )
END IF
END IF
ELSE IF( dfft%lpara ) THEN
IF( howmany_ /= 1 ) THEN
CALL fftx_error__( ' invfft ', ' howmany not yet implemented for parallel driver ', 1 )
END IF
IF( fft_kind == 'Rho' ) THEN
CALL tg_cft3s_2d(f,dfft, 1)
ELSE IF( fft_kind == 'Wave' ) THEN
CALL tg_cft3s_2d(f,dfft, 2 )
ELSE IF( fft_kind == 'tgWave' ) THEN
CALL fftx_error__( ' fwfft ', ' tgWave not implemented ', 1 )
END IF
ELSE
IF( fft_kind == 'Rho' ) THEN
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x, dfft%nr2x, dfft%nr3x, howmany_ , 1)
ELSE
CALL cfft3ds( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, howmany_ , 1, &
dfft%isind, dfft%iplw )
END IF
END IF
CALL stop_clock( clock_label )
RETURN
END SUBROUTINE invfft_y
!
!=---------------------------------------------------------------------------=!
!
SUBROUTINE fwfft_y( fft_kind, f, dfft, howmany )
!! Compute R-space to G-space for a specific grid type
!!
!! **fft_kind = 'Rho'**
!! forward fourier transform of potentials and charge density f
!! On output, f is overwritten
!!
!! **fft_kind = 'Wave'**
!! forward fourier transform of wave functions f
!! On output, f is overwritten
!!
!! **fft_kind = 'tgWave'**
!! forward fourier transform of wave functions f with task group
!! On output, f is overwritten
!!
USE fft_scalar, ONLY: cfft3d, cfft3ds
USE fft_parallel, ONLY: tg_cft3s, many_cft3s
USE fft_parallel_2d, ONLY: tg_cft3s_2d => tg_cft3s
USE fft_types, ONLY: fft_type_descriptor
USE fft_param, ONLY: DP
IMPLICIT NONE
TYPE(fft_type_descriptor), INTENT(INOUT) :: dfft
CHARACTER(LEN=*), INTENT(IN) :: fft_kind
COMPLEX(DP) :: f(:)
INTEGER, OPTIONAL, INTENT(IN) :: howmany
INTEGER :: howmany_ = 1
CHARACTER(LEN=12) :: clock_label
IF(PRESENT(howmany) ) THEN
howmany_ = howmany
ELSE
howmany_ = 1
END IF
IF( fft_kind == 'Rho' ) THEN
clock_label = dfft%rho_clock_label
ELSE IF( fft_kind == 'Wave' .OR. fft_kind == 'tgWave' ) THEN
clock_label = dfft%wave_clock_label
ELSE
CALL fftx_error__( ' fwfft ', ' unknown fft kind: '//fft_kind , 1 )
END IF
IF (clock_label == ' ') CALL fftx_error__( ' fwfft ', ' uninitialized fft kind : '//fft_kind , 1 )
CALL start_clock(clock_label)
IF( dfft%lpara .and. dfft%use_pencil_decomposition ) THEN
IF( howmany_ == 1 ) THEN
IF( fft_kind == 'Rho' ) THEN
CALL tg_cft3s(f,dfft,-1)
ELSE IF( fft_kind == 'Wave' ) THEN
CALL tg_cft3s(f,dfft,-2 )
ELSE IF( fft_kind == 'tgWave' ) THEN
CALL tg_cft3s(f,dfft,-3 )
END IF
ELSE
IF( fft_kind == 'Rho' ) THEN
CALL many_cft3s( f, dfft, -1, howmany )
ELSE IF( fft_kind == 'Wave' ) THEN
CALL many_cft3s( f, dfft, -2, howmany )
ELSE IF( fft_kind == 'tgWave' ) THEN
CALL many_cft3s( f, dfft, -3, howmany )
END IF
END IF
ELSE IF( dfft%lpara ) THEN
IF( howmany_ /= 1 ) THEN
CALL fftx_error__( ' fwfft ', ' howmany not yet implemented for parallel driver ', 1 )
END IF
IF( fft_kind == 'Rho' ) THEN
CALL tg_cft3s_2d(f,dfft,-1)
ELSE IF( fft_kind == 'Wave' ) THEN
CALL tg_cft3s_2d(f,dfft,-2 )
ELSE IF( fft_kind == 'tgWave' ) THEN
CALL fftx_error__( ' fwfft ', ' tgWave not implemented ', 1 )
END IF
ELSE
IF( fft_kind == 'Rho' ) THEN
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, howmany_ , -1)
ELSE
CALL cfft3ds( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, howmany_ , -1, &
dfft%isind, dfft%iplw )
END IF
END IF
CALL stop_clock( clock_label )
RETURN
!
END SUBROUTINE fwfft_y
!=---------------------------------------------------------------------------=!
!
!=---------------------------------------------------------------------------=!
SUBROUTINE invfft_b( f, dfft, ia )
!! Not-so-parallel 3d fft for box grid, implemented ONLY for sign=1
!!
!! ComputeG-space to R-space, $$ output = \sum_G f(G)exp(+iG*R) $$
!! The array f (overwritten on output) is NOT distributed:
!! a copy is present on each processor.
!! The fft along z is done on the entire grid.
!! The fft along y is done ONLY on planes that have components on the dense
!! dense grid for each processor. In addition the fft along x is done ONLY on
!! the y-sections that have components on the dense grid for each processor.
!! Note that the final array will no longer be the same on all processors.
!!
!! **fft_kind** = 'Box' (only allowed value!)
!!
!! **dfft** = fft descriptor for the box grid
!!
!! **ia** = index of the atom with a box grid. Used to find the number
!! of planes on this processors, contained in dfft%np3(ia)
USE fft_scalar, ONLY: cfft3d, cfft3ds
USE fft_smallbox, ONLY: cft_b, cft_b_omp
USE fft_parallel, ONLY: tg_cft3s
USE fft_smallbox_type, ONLY: fft_box_descriptor
USE fft_param, ONLY: DP
IMPLICIT NONE
TYPE(fft_box_descriptor), INTENT(IN) :: dfft
! Removed the 'OPTIONAL' attribute. When present, the specific interfaces
! 'invfft_x' and 'invfft_b' cannot be disambiguated when the generic interface
! call is made. This is a violation the Fortran standard. The Cray compiler
! errors out on this, while the Intel only issues a warning. --rbw
! INTEGER, OPTIONAL, INTENT(IN) :: ia
INTEGER, INTENT(IN) :: ia
COMPLEX(DP) :: f(:)
!
! INTEGER :: imin2, imax2, np2, imin3, imax2, np2, imax3, np3
! clocks called inside a parallel region do not work properly!
! in the future we probably need a thread safe version of the clock
!$omp master
CALL start_clock( 'fftb' )
!$omp end master
#if defined(__MPI) && !defined(__USE_3D_FFT)
IF( (dfft%np3( ia ) > 0) .AND. (dfft%np2( ia ) > 0) ) THEN
#if defined(_OPENMP)
CALL cft_b_omp( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, &
dfft%imin2( ia ), dfft%imax2( ia ), &
dfft%imin3( ia ), dfft%imax3( ia ), 1 )
#else
CALL cft_b( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, &
dfft%imin2( ia ), dfft%imax2( ia ), &
dfft%imin3( ia ), dfft%imax3( ia ), 1 )
#endif
END IF
#else
#if defined(_OPENMP)
CALL cft_b_omp( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, &
dfft%imin2( ia ), dfft%imax2( ia ), &
dfft%imin3( ia ), dfft%imax3( ia ), 1 )
#else
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, 1, 1)
#endif
#endif
!$omp master
CALL stop_clock( 'fftb' )
!$omp end master
RETURN
END SUBROUTINE invfft_b
!=---------------------------------------------------------------------------=!
#if defined(__CUDA)
SUBROUTINE invfft_y_gpu( fft_kind, f_d, dfft, howmany, stream )
!! Compute G-space to R-space for a specific grid type
!!
!! **fft_kind = 'Rho'** :
!! inverse fourier transform of potentials and charge density f
!! On output, f is overwritten
!!
!! **fft_kind = 'Wave'** :
!! inverse fourier transform of wave functions f
!! On output, f is overwritten
!!
!! **fft_kind = 'tgWave'** :
!! inverse fourier transform of wave functions f with task group
!! On output, f is overwritten
!!
!! **dfft = FFT grid descriptor**, IMPORTANT NOTICE: grid is specified only by dfft.
!! No check is performed on the correspondence between dfft and fft_kind.
!! from all other cases
USE cudafor
USE fft_scalar, ONLY: cfft3d_gpu, cfft3ds_gpu
USE fft_smallbox, ONLY: cft_b, cft_b_omp
USE fft_parallel, ONLY: tg_cft3s_gpu, many_cft3s_gpu
USE fft_parallel_2d, ONLY: tg_cft3s_2d_gpu => tg_cft3s_gpu, &
& many_cft3s_2d_gpu => many_cft3s_gpu
USE fft_types, ONLY: fft_type_descriptor
USE fft_param, ONLY: DP
IMPLICIT NONE
TYPE(fft_type_descriptor), INTENT(IN) :: dfft
CHARACTER(LEN=*), INTENT(IN) :: fft_kind
COMPLEX(DP), DEVICE :: f_d(:)
INTEGER, OPTIONAL, INTENT(IN) :: howmany
INTEGER(kind = cuda_stream_kind), OPTIONAL, INTENT(IN) :: stream
!
INTEGER :: howmany_ = 1
INTEGER(kind = cuda_stream_kind) :: stream_ = 0
CHARACTER(LEN=12) :: clock_label
IF(PRESENT(howmany) ) THEN
howmany_ = howmany
ELSE
howmany_ = 1
END IF
!
IF( present( stream ) ) THEN
stream_ = stream
ELSE
stream_ = 0
END IF
!
IF( fft_kind == 'Rho' ) THEN
clock_label = dfft%rho_clock_label
ELSE IF( fft_kind == 'Wave' .OR. fft_kind == 'tgWave' ) THEN
clock_label = dfft%wave_clock_label
ELSE
CALL fftx_error__( ' invfft ', ' unknown fft kind : '//fft_kind , 1 )
END IF
IF (clock_label == ' ') CALL fftx_error__( ' invfft ', ' uninitialized fft kind : '//fft_kind , 1 )
CALL start_clock_gpu(clock_label)
IF( dfft%lpara .and. dfft%use_pencil_decomposition ) THEN
!IF( howmany_ /= 1 .and. fft_kind /= 'Wave' ) THEN
! CALL fftx_error__( ' invfft ', ' howmany not yet implemented for parallel driver ', 1 )
!END IF
IF( stream_ /= 0 ) THEN
CALL fftx_error__( ' invfft ', ' stream support not implemented for parallel driver ', 1 )
END IF
IF( fft_kind == 'Rho' ) THEN
IF( howmany_ == 1 ) THEN
CALL tg_cft3s_gpu( f_d, dfft, 1 )
ELSE
CALL many_cft3s_gpu( f_d, dfft, 1, howmany_ )
END IF
ELSE IF( fft_kind == 'Wave' ) THEN
IF( howmany_ == 1 ) THEN
CALL tg_cft3s_gpu( f_d, dfft, 2 )
ELSE
CALL many_cft3s_gpu( f_d, dfft, 2, howmany_ )
END IF
ELSE IF( fft_kind == 'tgWave' ) THEN
CALL tg_cft3s_gpu( f_d, dfft, 3 )
END IF
ELSE IF( dfft%lpara ) THEN
IF( howmany_ /= 1 ) THEN
IF( fft_kind == 'Rho' ) THEN
CALL many_cft3s_2d_gpu( f_d, dfft, 1, howmany_)
ELSE IF( fft_kind == 'Wave' ) THEN
CALL many_cft3s_2d_gpu( f_d, dfft, 2, howmany_ )
END IF
ELSE
IF( fft_kind == 'Rho' ) THEN
CALL tg_cft3s_2d_gpu( f_d, dfft, 1 )
ELSE IF( fft_kind == 'Wave' ) THEN
CALL tg_cft3s_2d_gpu( f_d, dfft, 2 )
END IF
END IF
ELSE
IF( fft_kind == 'Rho' ) THEN
CALL cfft3d_gpu( f_d, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x, dfft%nr2x, dfft%nr3x, howmany_ , 1, stream_)
ELSE
CALL cfft3ds_gpu( f_d, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, howmany_ , 1, &
dfft%isind, dfft%iplw, stream_ )
END IF
END IF
CALL stop_clock_gpu( clock_label )
RETURN
END SUBROUTINE invfft_y_gpu
!
!=---------------------------------------------------------------------------=!
!
SUBROUTINE fwfft_y_gpu( fft_kind, f_d, dfft, howmany, stream )
!! Compute R-space to G-space for a specific grid type
!!
!! **fft_kind = 'Rho'**
!! forward fourier transform of potentials and charge density f
!! On output, f is overwritten
!!
!! **fft_kind = 'Wave'**
!! forward fourier transform of wave functions f
!! On output, f is overwritten
!!
!! **fft_kind = 'tgWave'**
!! forward fourier transform of wave functions f with task group
!! On output, f is overwritten
!!
USE cudafor
USE fft_scalar, ONLY: cfft3d_gpu, cfft3ds_gpu
USE fft_parallel, ONLY: tg_cft3s_gpu, many_cft3s_gpu
USE fft_parallel_2d, ONLY: tg_cft3s_2d_gpu => tg_cft3s_gpu, &
& many_cft3s_2d_gpu => many_cft3s_gpu
USE fft_types, ONLY: fft_type_descriptor
USE fft_param, ONLY: DP
IMPLICIT NONE
TYPE(fft_type_descriptor), INTENT(IN) :: dfft
CHARACTER(LEN=*), INTENT(IN) :: fft_kind
COMPLEX(DP), DEVICE :: f_d(:)
INTEGER, OPTIONAL, INTENT(IN) :: howmany
INTEGER(kind = cuda_stream_kind), OPTIONAL, INTENT(IN) :: stream
INTEGER :: howmany_ = 1
INTEGER(kind = cuda_stream_kind) :: stream_ = 0
CHARACTER(LEN=12) :: clock_label
!
IF(PRESENT(howmany) ) THEN
howmany_ = howmany
ELSE
howmany_ = 1
END IF
!
IF( present( stream ) ) THEN
stream_ = stream
ELSE
stream_ = 0
END IF
!
IF( fft_kind == 'Rho' ) THEN
clock_label = dfft%rho_clock_label
ELSE IF( fft_kind == 'Wave' .OR. fft_kind == 'tgWave' ) THEN
clock_label = dfft%wave_clock_label
ELSE
CALL fftx_error__( ' fwfft ', ' unknown fft kind: '//fft_kind , 1 )
END IF
IF (clock_label == ' ') CALL fftx_error__( ' fwfft ', ' uninitialized fft kind : '//fft_kind , 1 )
CALL start_clock_gpu(clock_label)
IF( dfft%lpara .and. dfft%use_pencil_decomposition ) THEN
!IF( howmany_ /= 1 .and. fft_kind /= 'Wave' ) THEN
! CALL fftx_error__( ' fwfft ', ' howmany not yet implemented for parallel driver ', 1 )
!END IF
IF( stream_ /= 0 ) THEN
CALL fftx_error__( ' fwfft ', ' stream support not implemented for parallel driver ', 1 )
END IF
IF( fft_kind == 'Rho' ) THEN
IF( howmany_ == 1 ) THEN
CALL tg_cft3s_gpu(f_d,dfft,-1)
ELSE
CALL many_cft3s_gpu(f_d,dfft,-1, howmany_)
END IF
ELSE IF( fft_kind == 'Wave' ) THEN
IF( howmany_ == 1 ) THEN
CALL tg_cft3s_gpu(f_d,dfft,-2)
ELSE
CALL many_cft3s_gpu(f_d,dfft,-2, howmany_)
END IF
ELSE IF( fft_kind == 'tgWave' ) THEN
CALL tg_cft3s_gpu( f_d, dfft, -3 )
END IF
ELSE IF( dfft%lpara ) THEN
IF( howmany_ /= 1 ) THEN
IF( fft_kind == 'Rho' ) THEN
CALL many_cft3s_2d_gpu( f_d, dfft, -1, howmany_)
ELSE IF( fft_kind == 'Wave' ) THEN
CALL many_cft3s_2d_gpu( f_d, dfft, -2, howmany_ )
END IF
ELSE
IF( fft_kind == 'Rho' ) THEN
CALL tg_cft3s_2d_gpu( f_d, dfft, -1 )
ELSE IF( fft_kind == 'Wave' ) THEN
CALL tg_cft3s_2d_gpu( f_d, dfft, -2 )
END IF
END IF
ELSE
IF( fft_kind == 'Rho' ) THEN
CALL cfft3d_gpu( f_d, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, howmany_ , -1, stream_ )
ELSE
CALL cfft3ds_gpu( f_d, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, howmany_ , -1, &
dfft%isind, dfft%iplw, stream_ )
END IF
END IF
CALL stop_clock_gpu( clock_label )
RETURN
!
END SUBROUTINE fwfft_y_gpu
!=---------------------------------------------------------------------------=!
#endif
|
