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