mirror of https://gitlab.com/QEF/q-e.git
603 lines
19 KiB
Fortran
603 lines
19 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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#if defined(__DFTI)
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#if defined(_OPENMP) && defined(__FFT_SCALAR_THREAD_SAFE)
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! compiler safeguard for thread-safe eligibility
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#if defined(__PGI)
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#error PGI compiler breaks the use of __FFT_SCALAR_THREAD_SAFE in DFTI
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#endif
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#endif
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#include "mkl_dfti.f90"
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!=----------------------------------------------------------------------=!
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MODULE fft_scalar_dfti
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!=----------------------------------------------------------------------=!
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USE MKL_DFTI ! -- this can be found in the MKL include directory
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USE fft_param
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IMPLICIT NONE
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SAVE
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PRIVATE
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PUBLIC :: cft_1z, cft_2xy, cfft3d, cfft3ds
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TYPE dfti_descriptor_array
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TYPE(DFTI_DESCRIPTOR), POINTER :: desc
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END TYPE
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!=----------------------------------------------------------------------=!
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CONTAINS
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!=----------------------------------------------------------------------=!
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!
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!=----------------------------------------------------------------------=!
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!
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!
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!
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! FFT along "z"
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!
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!
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!
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!=----------------------------------------------------------------------=!
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!
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SUBROUTINE cft_1z(c, nsl, nz, ldz, isign, cout, in_place)
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! driver routine for nsl 1d complex fft's of length nz
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! ldz >= nz is the distance between sequences to be transformed
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! (ldz>nz is used on some architectures to reduce memory conflicts)
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! input : c(ldz*nsl) (complex)
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! output : cout(ldz*nsl) (complex - NOTA BENE: transform is not in-place!)
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! isign > 0 : backward (f(G)=>f(R)), isign < 0 : forward (f(R) => f(G))
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! Up to "ndims" initializations (for different combinations of input
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! parameters nz, nsl, ldz) are stored and re-used if available
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INTEGER, INTENT(IN) :: isign
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INTEGER, INTENT(IN) :: nsl, nz, ldz
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LOGICAL, INTENT(IN), OPTIONAL :: in_place
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COMPLEX (DP) :: c(:), cout(:)
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REAL (DP) :: tscale
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INTEGER :: i, ip
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INTEGER, SAVE :: zdims( 3, ndims ) = -1
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INTEGER, SAVE :: icurrent = 1
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LOGICAL :: found
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! Intel MKL native FFT driver
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TYPE(DFTI_DESCRIPTOR_ARRAY), SAVE :: hand( ndims )
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LOGICAL, SAVE :: dfti_first = .TRUE.
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LOGICAL, SAVE :: is_inplace
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INTEGER :: dfti_status = 0
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INTEGER :: placement
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#if defined(__FFT_SCALAR_THREAD_SAFE)
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!$omp threadprivate(hand, dfti_first, zdims, icurrent, is_inplace)
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#endif
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IF (PRESENT(in_place)) THEN
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is_inplace = in_place
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ELSE
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is_inplace = .false.
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endif
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!
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! Check dimensions and corner cases.
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!
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IF ( nsl <= 0 ) THEN
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IF ( nsl < 0 ) CALL fftx_error__(" fft_scalar: cft_1z ", " nsl out of range ", nsl)
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! Starting from MKL 2019 it is no longer possible to define "empty" plans,
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! i.e. plans with 0 FFTs. Just return immediately in this case.
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RETURN
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END IF
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!
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! Here initialize table only if necessary
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!
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CALL lookup()
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IF( .NOT. found ) THEN
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! no table exist for these parameters
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! initialize a new one
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CALL init_dfti()
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END IF
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!
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! Now perform the FFTs using machine specific drivers
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!
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#if defined(__FFT_CLOCKS)
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CALL start_clock( 'cft_1z' )
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#endif
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IF (isign < 0) THEN
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IF (is_inplace) THEN
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dfti_status = DftiComputeForward(hand(ip)%desc, c )
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ELSE
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dfti_status = DftiComputeForward(hand(ip)%desc, c, cout )
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ENDIF
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DftiComputeForward '// DftiErrorMessage(dfti_status), dfti_status )
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ELSE IF (isign > 0) THEN
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IF (is_inplace) THEN
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dfti_status = DftiComputeBackward(hand(ip)%desc, c)
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ELSE
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dfti_status = DftiComputeBackward(hand(ip)%desc, c, cout )
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ENDIF
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DftiComputeBackward '// DftiErrorMessage(dfti_status), dfti_status )
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END IF
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#if defined(__FFT_CLOCKS)
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CALL stop_clock( 'cft_1z' )
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#endif
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RETURN
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CONTAINS !=------------------------------------------------=!
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SUBROUTINE lookup()
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IF( dfti_first ) THEN
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DO ip = 1, ndims
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hand(ip)%desc => NULL()
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END DO
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dfti_first = .FALSE.
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END IF
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DO ip = 1, ndims
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! first check if there is already a table initialized
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! for this combination of parameters
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! The initialization in ESSL and FFTW v.3 depends on all three parameters
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found = ( nz == zdims(1,ip) ) .AND. ( nsl == zdims(2,ip) ) .AND. ( ldz == zdims(3,ip) )
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dfti_status = DftiGetValue(hand(ip)%desc, DFTI_PLACEMENT, placement)
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found = found .AND. ( is_inplace .EQV. (placement == DFTI_INPLACE) )
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IF (found) EXIT
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END DO
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END SUBROUTINE lookup
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SUBROUTINE init_dfti()
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if( ASSOCIATED( hand( icurrent )%desc ) ) THEN
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dfti_status = DftiFreeDescriptor( hand( icurrent )%desc )
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IF( dfti_status /= 0) THEN
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WRITE(*,*) "stopped in DftiFreeDescriptor", dfti_status
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STOP
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ENDIF
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END IF
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dfti_status = DftiCreateDescriptor(hand( icurrent )%desc, DFTI_DOUBLE, DFTI_COMPLEX, 1,nz)
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DftiCreateDescriptor ', dfti_status )
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dfti_status = DftiSetValue(hand( icurrent )%desc, DFTI_NUMBER_OF_TRANSFORMS,nsl)
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DFTI_NUMBER_OF_TRANSFORMS ', dfti_status )
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dfti_status = DftiSetValue(hand( icurrent )%desc,DFTI_INPUT_DISTANCE, ldz )
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DFTI_INPUT_DISTANCE ', dfti_status )
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IF (is_inplace) THEN
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dfti_status = DftiSetValue(hand( icurrent )%desc, DFTI_PLACEMENT, DFTI_INPLACE)
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ELSE
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dfti_status = DftiSetValue(hand( icurrent )%desc, DFTI_PLACEMENT, DFTI_NOT_INPLACE)
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ENDIF
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DFTI_PLACEMENT ', dfti_status )
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dfti_status = DftiSetValue(hand( icurrent )%desc,DFTI_OUTPUT_DISTANCE, ldz )
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DFTI_OUTPUT_DISTANCE ', dfti_status )
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tscale = 1.0_DP/nz
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dfti_status = DftiSetValue( hand( icurrent )%desc, DFTI_FORWARD_SCALE, tscale);
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DFTI_FORWARD_SCALE ', dfti_status )
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dfti_status = DftiSetValue( hand( icurrent )%desc, DFTI_BACKWARD_SCALE, DBLE(1) );
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DFTI_BACKWARD_SCALE ', dfti_status )
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!dfti_status = DftiSetValue( hand( icurrent )%desc, DFTI_THREAD_LIMIT, 1 );
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!IF(dfti_status /= 0) &
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! CALL fftx_error__(' cft_1z ',' stopped in DFTI_THREAD_LIMIT ', dfti_status )
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dfti_status = DftiCommitDescriptor(hand( icurrent )%desc)
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IF(dfti_status /= 0) &
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CALL fftx_error__(' cft_1z ',' stopped in DftiCommitDescriptor ', dfti_status )
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zdims(1,icurrent) = nz; zdims(2,icurrent) = nsl; zdims(3,icurrent) = ldz;
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ip = icurrent
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icurrent = MOD( icurrent, ndims ) + 1
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END SUBROUTINE init_dfti
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END SUBROUTINE cft_1z
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!
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!
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!=----------------------------------------------------------------------=!
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!
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!
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!
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! FFT along "x" and "y" direction
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!
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!
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!
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!=----------------------------------------------------------------------=!
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!
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!
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SUBROUTINE cft_2xy(r, nzl, nx, ny, ldx, ldy, isign, pl2ix)
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! driver routine for nzl 2d complex fft's of lengths nx and ny
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! input : r(ldx*ldy) complex, transform is in-place
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! ldx >= nx, ldy >= ny are the physical dimensions of the equivalent
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! 2d array: r2d(ldx, ldy) (x first dimension, y second dimension)
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! (ldx>nx, ldy>ny used on some architectures to reduce memory conflicts)
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! pl2ix(nx) (optional) is 1 for columns along y to be transformed
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! isign > 0 : backward (f(G)=>f(R)), isign < 0 : forward (f(R) => f(G))
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! Up to "ndims" initializations (for different combinations of input
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! parameters nx,ny,nzl,ldx) are stored and re-used if available
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: isign, ldx, ldy, nx, ny, nzl
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INTEGER, OPTIONAL, INTENT(IN) :: pl2ix(:)
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COMPLEX (DP) :: r( : )
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INTEGER :: i, k, j, ip
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REAL(DP) :: tscale
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INTEGER, SAVE :: icurrent = 1
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INTEGER, SAVE :: dims( 4, ndims) = -1
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LOGICAL :: dofft( nfftx ), found
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INTEGER, PARAMETER :: stdout = 6
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TYPE(DFTI_DESCRIPTOR_ARRAY), SAVE :: hand( ndims )
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LOGICAL, SAVE :: dfti_first = .TRUE.
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INTEGER :: dfti_status = 0
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dofft( 1 : nx ) = .TRUE.
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IF( PRESENT( pl2ix ) ) THEN
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IF( SIZE( pl2ix ) < nx ) &
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CALL fftx_error__( ' cft_2xy ', ' wrong dimension for arg no. 8 ', 1 )
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DO i = 1, nx
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IF( pl2ix(i) < 1 ) dofft( i ) = .FALSE.
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END DO
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END IF
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!
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! Here initialize table only if necessary
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!
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CALL lookup()
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IF( .NOT. found ) THEN
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! no table exist for these parameters
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! initialize a new one
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CALL init_dfti()
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END IF
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!
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! Now perform the FFTs using machine specific drivers
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!
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#if defined(__FFT_CLOCKS)
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CALL start_clock( 'cft_2xy' )
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#endif
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IF( isign < 0 ) THEN
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!
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dfti_status = DftiComputeForward(hand(ip)%desc, r(:))
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in DftiComputeForward", dfti_status
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STOP
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ENDIF
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!
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ELSE IF( isign > 0 ) THEN
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!
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dfti_status = DftiComputeBackward(hand(ip)%desc, r(:))
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in DftiComputeBackward", dfti_status
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STOP
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ENDIF
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!
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END IF
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#if defined(__FFT_CLOCKS)
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CALL stop_clock( 'cft_2xy' )
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#endif
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RETURN
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CONTAINS !=------------------------------------------------=!
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SUBROUTINE check_dims()
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END SUBROUTINE check_dims
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SUBROUTINE lookup()
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IF( dfti_first ) THEN
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DO ip = 1, ndims
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hand(ip)%desc => NULL()
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END DO
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dfti_first = .FALSE.
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END IF
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DO ip = 1, ndims
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! first check if there is already a table initialized
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! for this combination of parameters
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found = ( ny == dims(1,ip) ) .AND. ( nx == dims(3,ip) )
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found = found .AND. ( ldx == dims(2,ip) ) .AND. ( nzl == dims(4,ip) )
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IF (found) EXIT
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END DO
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END SUBROUTINE lookup
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SUBROUTINE init_dfti()
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if( ASSOCIATED( hand( icurrent )%desc ) ) THEN
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dfti_status = DftiFreeDescriptor( hand( icurrent )%desc )
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IF( dfti_status /= 0) THEN
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WRITE(*,*) "stopped in DftiFreeDescriptor", dfti_status
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STOP
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ENDIF
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END IF
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dfti_status = DftiCreateDescriptor(hand( icurrent )%desc, DFTI_DOUBLE, DFTI_COMPLEX, 2,(/nx,ny/))
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IF(dfti_status /= 0) THEN
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WRITE(*,*) "stopped in DftiCreateDescriptor", dfti_status
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STOP
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ENDIF
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dfti_status = DftiSetValue(hand( icurrent )%desc, DFTI_NUMBER_OF_TRANSFORMS,nzl)
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in DFTI_NUMBER_OF_TRANSFORMS", dfti_status
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STOP
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ENDIF
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dfti_status = DftiSetValue(hand( icurrent )%desc,DFTI_INPUT_DISTANCE, ldx*ldy )
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in DFTI_INPUT_DISTANCE", dfti_status
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STOP
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ENDIF
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dfti_status = DftiSetValue(hand( icurrent )%desc, DFTI_PLACEMENT, DFTI_INPLACE)
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in DFTI_PLACEMENT", dfti_status
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STOP
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ENDIF
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tscale = 1.0_DP/ (nx * ny )
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dfti_status = DftiSetValue( hand( icurrent )%desc, DFTI_FORWARD_SCALE, tscale);
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in DFTI_FORWARD_SCALE", dfti_status
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STOP
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ENDIF
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dfti_status = DftiSetValue( hand( icurrent )%desc, DFTI_BACKWARD_SCALE, DBLE(1) );
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in DFTI_BACKWARD_SCALE", dfti_status
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STOP
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ENDIF
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dfti_status = DftiCommitDescriptor(hand( icurrent )%desc)
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in DftiCommitDescriptor", dfti_status
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STOP
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ENDIF
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dims(1,icurrent) = ny; dims(2,icurrent) = ldx;
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dims(3,icurrent) = nx; dims(4,icurrent) = nzl;
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ip = icurrent
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icurrent = MOD( icurrent, ndims ) + 1
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END SUBROUTINE init_dfti
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END SUBROUTINE cft_2xy
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!
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!=----------------------------------------------------------------------=!
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!
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!
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!
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! 3D scalar FFTs
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!
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!
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!
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!=----------------------------------------------------------------------=!
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!
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SUBROUTINE cfft3d( f, nx, ny, nz, ldx, ldy, ldz, howmany, isign )
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! driver routine for 3d complex fft of lengths nx, ny, nz
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! input : f(ldx*ldy*ldz) complex, transform is in-place
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! ldx >= nx, ldy >= ny, ldz >= nz are the physical dimensions
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! of the equivalent 3d array: f3d(ldx,ldy,ldz)
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! (ldx>nx, ldy>ny, ldz>nz may be used on some architectures
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! to reduce memory conflicts - not implemented for FFTW)
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! isign > 0 : f(G) => f(R) ; isign < 0 : f(R) => f(G)
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!
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! howmany: perform this many ffts, separated by ldx*ldy*ldz in memory
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! Up to "ndims" initializations (for different combinations of input
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! parameters nx,ny,nz) are stored and re-used if available
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: nx, ny, nz, ldx, ldy, ldz, howmany, isign
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COMPLEX (DP) :: f(:)
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INTEGER :: i, k, j, err, idir, ip
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REAL(DP) :: tscale
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INTEGER, SAVE :: icurrent = 1
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INTEGER, SAVE :: dims(4,ndims) = -1
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! Intel MKL native FFT driver
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TYPE(DFTI_DESCRIPTOR_ARRAY), SAVE :: hand(ndims)
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LOGICAL, SAVE :: dfti_first = .TRUE.
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INTEGER :: dfti_status = 0
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!
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CALL check_dims()
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!
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! Here initialize table only if necessary
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!
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CALL lookup()
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IF( ip == -1 ) THEN
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! no table exist for these parameters
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! initialize a new one
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CALL init_dfti()
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END IF
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!
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! Now perform the 3D FFT using the machine specific driver
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!
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IF( isign < 0 ) THEN
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!
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dfti_status = DftiComputeForward(hand(ip)%desc, f(1:))
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in cfft3d, DftiComputeForward", dfti_status
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STOP
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ENDIF
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!
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ELSE IF( isign > 0 ) THEN
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!
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dfti_status = DftiComputeBackward(hand(ip)%desc, f(1:))
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IF(dfti_status /= 0)THEN
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WRITE(*,*) "stopped in cfft3d, DftiComputeBackward", dfti_status
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|
STOP
|
|
ENDIF
|
|
!
|
|
END IF
|
|
|
|
RETURN
|
|
|
|
CONTAINS !=------------------------------------------------=!
|
|
|
|
SUBROUTINE check_dims()
|
|
IF ( nx < 1 ) &
|
|
call fftx_error__('cfft3d',' nx is less than 1 ', 1)
|
|
IF ( ny < 1 ) &
|
|
call fftx_error__('cfft3d',' ny is less than 1 ', 1)
|
|
IF ( nz < 1 ) &
|
|
call fftx_error__('cfft3d',' nz is less than 1 ', 1)
|
|
IF ( howmany < 1 ) &
|
|
call fftx_error__('cfft3d',' howmany is less than 1 ', 1)
|
|
END SUBROUTINE check_dims
|
|
|
|
SUBROUTINE lookup()
|
|
IF( dfti_first ) THEN
|
|
DO ip = 1, ndims
|
|
hand(ip)%desc => NULL()
|
|
END DO
|
|
dfti_first = .FALSE.
|
|
END IF
|
|
ip = -1
|
|
DO i = 1, ndims
|
|
! first check if there is already a table initialized
|
|
! for this combination of parameters
|
|
IF ( ( nx == dims(1,i) ) .and. &
|
|
( ny == dims(2,i) ) .and. &
|
|
( nz == dims(3,i) ) .and. &
|
|
( howmany == dims(4,i) ) ) THEN
|
|
ip = i
|
|
EXIT
|
|
END IF
|
|
END DO
|
|
END SUBROUTINE lookup
|
|
|
|
SUBROUTINE init_dfti()
|
|
if( ASSOCIATED( hand(icurrent)%desc ) ) THEN
|
|
dfti_status = DftiFreeDescriptor( hand(icurrent)%desc )
|
|
IF( dfti_status /= 0) THEN
|
|
WRITE(*,*) "stopped in cfft3d, DftiFreeDescriptor", dfti_status
|
|
STOP
|
|
ENDIF
|
|
END IF
|
|
|
|
dfti_status = DftiCreateDescriptor(hand(icurrent)%desc, DFTI_DOUBLE, DFTI_COMPLEX, 3,(/nx,ny,nz/))
|
|
IF(dfti_status /= 0) THEN
|
|
WRITE(*,*) "stopped in cfft3d, DftiCreateDescriptor", dfti_status
|
|
STOP
|
|
ENDIF
|
|
dfti_status = DftiSetValue(hand(icurrent)%desc, DFTI_NUMBER_OF_TRANSFORMS,howmany)
|
|
IF(dfti_status /= 0)THEN
|
|
WRITE(*,*) "stopped in cfft3d, DFTI_NUMBER_OF_TRANSFORMS", dfti_status
|
|
STOP
|
|
ENDIF
|
|
dfti_status = DftiSetValue(hand(icurrent)%desc, DFTI_INPUT_DISTANCE, ldx*ldy*ldz)
|
|
IF(dfti_status /= 0)THEN
|
|
WRITE(*,*) "stopped in cfft3dm, DFTI_INPUT_DISTANCE", dfti_status
|
|
STOP
|
|
ENDIF
|
|
dfti_status = DftiSetValue(hand(icurrent)%desc, DFTI_PLACEMENT, DFTI_INPLACE)
|
|
IF(dfti_status /= 0)THEN
|
|
WRITE(*,*) "stopped in cfft3d, DFTI_PLACEMENT", dfti_status
|
|
STOP
|
|
ENDIF
|
|
tscale = 1.0_DP/ (nx * ny * nz)
|
|
dfti_status = DftiSetValue( hand(icurrent)%desc, DFTI_FORWARD_SCALE, tscale);
|
|
IF(dfti_status /= 0)THEN
|
|
WRITE(*,*) "stopped in cfft3d, DFTI_FORWARD_SCALE", dfti_status
|
|
STOP
|
|
ENDIF
|
|
tscale = 1.0_DP
|
|
dfti_status = DftiSetValue( hand(icurrent)%desc, DFTI_BACKWARD_SCALE, tscale );
|
|
IF(dfti_status /= 0)THEN
|
|
WRITE(*,*) "stopped in cfft3d, DFTI_BACKWARD_SCALE", dfti_status
|
|
STOP
|
|
ENDIF
|
|
|
|
dfti_status = DftiCommitDescriptor(hand(icurrent)%desc)
|
|
IF(dfti_status /= 0) THEN
|
|
WRITE(*,*) "stopped in cfft3d, DftiCreateDescriptor", dfti_status
|
|
STOP
|
|
ENDIF
|
|
|
|
dims(1,icurrent) = nx; dims(2,icurrent) = ny; dims(3,icurrent) = nz; dims(4,icurrent) = howmany
|
|
ip = icurrent
|
|
icurrent = MOD( icurrent, ndims ) + 1
|
|
END SUBROUTINE init_dfti
|
|
|
|
END SUBROUTINE cfft3d
|
|
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!
|
|
!
|
|
! 3D scalar FFTs, but using sticks!
|
|
!
|
|
!
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
|
|
SUBROUTINE cfft3ds (f, nx, ny, nz, ldx, ldy, ldz, howmany, isign, do_fft_z, do_fft_y)
|
|
!
|
|
implicit none
|
|
|
|
integer :: nx, ny, nz, ldx, ldy, ldz, isign, howmany
|
|
!
|
|
complex(DP) :: f ( ldx * ldy * ldz )
|
|
integer :: do_fft_y(:), do_fft_z(:)
|
|
!
|
|
CALL cfft3d (f, nx, ny, nz, ldx, ldy, ldz, howmany, isign)
|
|
|
|
END SUBROUTINE cfft3ds
|
|
#else
|
|
MODULE fft_scalar_dfti
|
|
#endif
|
|
!=----------------------------------------------------------------------=!
|
|
END MODULE fft_scalar_dfti
|
|
!=----------------------------------------------------------------------=!
|