mirror of https://gitlab.com/QEF/q-e.git
527 lines
15 KiB
Fortran
527 lines
15 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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! FFT scalar drivers Module - contains machine-dependent routines for !
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! FFTW, FFTW3, ESSL (both 3d for serial execution and 1d+2d FFTs for !
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! parallel execution; NEC ASL libraries (3d only, no parallel execution) !
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! Written by Carlo Cavazzoni, modified by P. Giannozzi, contributions !
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! by Martin Hilgemans, Guido Roma, Pascal Thibaudeau, Stephane Lefranc, !
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! Nicolas Lacorne, Filippo Spiga, Nicola Varini - Last update Jul 2015 !
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!--------------------------------------------------------------------------!
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#if defined(__SX6)
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!=----------------------------------------------------------------------=!
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MODULE fft_scalar
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!=----------------------------------------------------------------------=!
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USE, intrinsic :: iso_c_binding
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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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! ... Local Parameter
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#include "fft_param.f90"
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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)
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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 : forward (f(G)=>f(R)), isign <0 backward (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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COMPLEX (DP) :: c(:), cout(:)
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REAL (DP) :: tscale
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INTEGER :: i, err, idir, ip, void
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INTEGER, SAVE :: zdims( 3, ndims ) = -1
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INTEGER, SAVE :: icurrent = 1
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LOGICAL :: done
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INTEGER :: tid
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! ... Machine-Dependent parameters, work arrays and tables of factors
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! ltabl Dimension of the tables of factors calculated at the
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! initialization stage
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#if defined(__OPENMP)
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INTEGER :: offset, ldz_t
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INTEGER :: omp_get_max_threads
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EXTERNAL :: omp_get_max_threads
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#endif
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! NEC MathKeisan
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INTEGER, PARAMETER :: ltabl = 2 * nfftx + 64
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REAL (DP), SAVE :: tablez (ltabl, ndims)
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REAL (DP) :: work(4*nz*nsl)
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COMPLEX (DP) :: DUMMY
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INTEGER, SAVE :: isys = 1
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IF( nsl < 0 ) THEN
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CALL fftx_error__(" fft_scalar: cft_1z ", " nsl out of range ", nsl)
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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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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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done = ( nz == zdims(1,ip) )
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IF (done) EXIT
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END DO
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IF( .NOT. done ) THEN
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! no table exist for these parameters
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! initialize a new one
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! WRITE( stdout, fmt="('DEBUG cft_1z, reinitializing tables ', I3)" ) icurrent
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CALL ZZFFTM (0, nz, 1, 1.0_DP, DUMMY, ldz, DUMMY, ldz, &
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tablez (1, icurrent), work, isys)
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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 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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idir = -1
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tscale = 1.0_DP / nz
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ELSE IF ( isign > 0 ) THEN
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idir = 1
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tscale = 1.0_DP
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END IF
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IF (isign /= 0) CALL ZZFFTM (idir, nz, nsl, tscale, c(1), ldz, &
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cout(1), ldz, tablez (1, ip), work, isys)
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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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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 : forward (f(G)=>f(R)), isign <0 backward (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, err, idir, ip, kk, void
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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 ), done
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INTEGER, PARAMETER :: stdout = 6
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#if defined(__OPENMP)
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INTEGER :: offset
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INTEGER :: nx_t, ny_t, nzl_t, ldx_t, ldy_t
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INTEGER :: itid, mytid, ntids
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INTEGER :: omp_get_thread_num, omp_get_num_threads,omp_get_max_threads
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EXTERNAL :: omp_get_thread_num, omp_get_num_threads, omp_get_max_threads
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#endif
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INTEGER, PARAMETER :: ltabl = 2*nfftx + 64
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REAL (DP), SAVE :: tablex(ltabl, ndims), tabley(ltabl, ndims)
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REAL (DP) :: work(4*nx*ny)
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COMPLEX (DP) :: XY(ldx*ny)
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COMPLEX (DP) :: DUMMY
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INTEGER, SAVE :: isys = 1
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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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! WRITE( stdout,*) 'DEBUG: ', COUNT( dofft )
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!
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! Here initialize table only if necessary
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!
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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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done = ( ny == dims(1,ip) ) .AND. ( nx == dims(3,ip) )
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done = done .AND. ( ldx == dims(2,ip) ) .AND. ( nzl == dims(4,ip) )
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IF (done) EXIT
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END DO
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IF( .NOT. done ) THEN
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! no table exist for these parameters
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! initialize a new one
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! WRITE( stdout, fmt="('DEBUG cft_2xy, reinitializing tables ', I3)" ) icurrent
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CALL ZZFFT(0, ny, 1.0_DP, DUMMY, DUMMY, &
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tabley (1, icurrent), work, isys)
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CALL ZZFFTM (0, nx, 1, 1.0_DP, DUMMY, ldx, DUMMY, ldx, &
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tablex(1, icurrent), work, isys)
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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 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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idir = -1
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tscale = 1.0_DP / (nx * ny)
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DO k = 0, nzl-1
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kk = k * ldx * ldy
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! FORWARD: ny FFTs in the X direction
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CALL ZZFFTM ( idir, nx, ny, tscale, r(kk+1), ldx, r(kk+1), ldx, &
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tablex (1, ip), work(1), isys )
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! FORWARD: nx FFTs in the Y direction
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DO i = 1, nx
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IF ( dofft(i) ) THEN
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DO j = 0, ny-1
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XY(j+1) = r(i + (j) * ldx + kk)
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END DO
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CALL ZZFFT(idir, ny, 1.0_DP, XY, XY, tabley (1, ip), &
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work(1), isys)
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DO j = 0, ny-1
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r(i + (j) * ldx + kk) = XY(j+1)
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END DO
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END IF
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END DO
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END DO
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ELSE IF ( isign > 0 ) THEN
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idir = 1
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tscale = 1.0_DP
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DO k = 0, nzl-1
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! BACKWARD: nx FFTs in the Y direction
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kk = (k) * ldx * ldy
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DO i = 1, nx
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IF ( dofft(i) ) THEN
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DO j = 0, ny-1
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XY(j+1) = r(i + (j) * ldx + kk)
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END DO
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CALL ZZFFT(idir, ny, 1.0_DP, XY, XY, tabley (1, ip), &
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work(1), isys)
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DO j = 0, ny-1
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r(i + (j) * ldx + kk) = XY(j+1)
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END DO
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END IF
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END DO
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! BACKWARD: ny FFTs in the X direction
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CALL ZZFFTM ( idir, nx, ny, tscale, r(kk+1), ldx, r(kk+1), ldx, &
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tablex (1, ip), work(1), isys )
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END DO
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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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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, 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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! 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, 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(3,ndims) = -1
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INTEGER, PARAMETER :: ltabl = 60
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INTEGER, PARAMETER :: lwork = 195+6*nfftx
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INTEGER, SAVE :: iw0(ltabl, ndims)
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INTEGER :: k_off, kj_offset
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REAL (DP), SAVE :: auxp (lwork, ndims)
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! not sure whether auxp is work space or not
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COMPLEX(DP), DIMENSION(:), ALLOCATABLE :: cw2
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COMPLEX (DP) :: f_out(size(f))
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#if defined(ASL) && defined(MICRO)
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INTEGER :: nbtasks
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COMMON/NEC_ASL_PARA/nbtasks
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#endif
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IF ( nx < 1 ) &
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call fftx_error__('cfft3d',' nx is less than 1 ', 1)
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IF ( ny < 1 ) &
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call fftx_error__('cfft3d',' ny is less than 1 ', 1)
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IF ( nz < 1 ) &
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call fftx_error__('cfft3',' nz is less than 1 ', 1)
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#if defined(ASL)
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ALLOCATE (cw2(ldx*ldy*ldz))
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CALL zfc3cl (f(1), nx, ny, nz, ldx, ldy, ldz, err)
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#else
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ALLOCATE (cw2(6*ldx*ldy*ldz))
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#endif
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!
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! Here initialize table only if necessary
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!
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ip = -1
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DO i = 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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IF ( ( nx == dims(1,i) ) .and. &
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( ny == dims(2,i) ) .and. &
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( nz == dims(3,i) ) ) THEN
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ip = i
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EXIT
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END IF
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END DO
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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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#if defined(ASL)
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#if defined(MICRO)
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CALL hfc3fb (nx,ny,nz, f(1) , ldx, ldy, ldz, 0, &
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iw0(1,icurrent), auxp(1,icurrent), cw2(1), nbtasks, err)
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#else
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CALL zfc3fb (nx,ny,nz, f(1), ldx, ldy, ldz, 0, &
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iw0(1,icurrent), auxp(1,icurrent), cw2(1), err)
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#endif
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#else
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! for some reason the error variable is not set by this driver on NEC SX machines
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err = 0
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CALL ZZFFT3D (0, nx,ny,nz, 1.0_DP, f(1), ldx, ldy, &
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& f(1), ldx, ldy, auxp(1,icurrent), cw2(1), err)
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#endif
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IF (err /= 0) CALL fftx_error__('cfft3d','FFT init returned an error ', err)
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dims(1,icurrent) = nx; dims(2,icurrent) = ny; dims(3,icurrent) = nz
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ip = icurrent
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icurrent = MOD( icurrent, ndims ) + 1
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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 defined(ASL)
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#if defined(MICRO)
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CALL hfc3bf (nx,ny,nz, f(1), ldx,ldy, ldz, &
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-isign, iw0(1,ip), auxp(1,ip), cw2(1), nbtasks, err)
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#else
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CALL zfc3bf (nx,ny,nz, f(1), ldx,ldy, ldz, &
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-isign, iw0(1,ip), auxp(1,ip), cw2(1), err)
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#endif
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IF ( isign < 0) THEN
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tscale = 1.0_DP / DBLE( nx * ny * nz )
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call ZDSCAL( ldx * ldy * ldz, tscale, f(1), 1)
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END IF
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#else
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! for some reason the error variable is not set by this driver on NEC SX machines
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err = 0
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tscale = 1.0_DP
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IF ( isign < 0) THEN
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tscale = tscale / DBLE( nx * ny * nz )
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END IF
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CALL ZZFFT3D (isign, nx,ny,nz, tscale, f(1), ldx,ldy, &
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f_out(1), ldx,ldy, auxp(1,ip), cw2(1), err)
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!$omp parallel do private(j,i,k_off,kj_offset)
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do k=1,nz
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k_off = (k-1)*ldx*ldy
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do j=1,ny
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kj_offset = (j-1)*ldx + k_off
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do i=1,nx
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f(i+kj_offset) = f_out(i+kj_offset)
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end do
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end do
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end do
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!$omp end parallel do
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#endif
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IF (err /= 0) CALL fftx_error__('cfft3d','FFT returned an error ', err)
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DEALLOCATE(cw2)
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RETURN
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END SUBROUTINE cfft3d
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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, but using sticks!
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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 cfft3ds (f, nx, ny, nz, ldx, ldy, ldz, isign, &
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do_fft_z, do_fft_y)
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!
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! driver routine for 3d complex "reduced" fft - see cfft3d
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! The 3D fft are computed only on lines and planes which have
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! non zero elements. These lines and planes are defined by
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! the two integer vectors do_fft_y(nx) and do_fft_z(ldx*ny)
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! (1 = perform fft, 0 = do not perform fft)
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! This routine is implemented only for fftw, essl, acml
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! If not implemented, cfft3d is called instead
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!
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!----------------------------------------------------------------------
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!
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implicit none
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integer :: nx, ny, nz, ldx, ldy, ldz, isign
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!
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! logical dimensions of the fft
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! physical dimensions of the f array
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! sign of the transformation
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complex(DP) :: f ( ldx * ldy * ldz )
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integer :: do_fft_y(:), do_fft_z(:)
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!
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integer :: m, incx1, incx2
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INTEGER :: i, k, j, err, idir, ip, ii, jj
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REAL(DP) :: tscale
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INTEGER, SAVE :: icurrent = 1
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INTEGER, SAVE :: dims(3,ndims) = -1
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CALL cfft3d (f, nx, ny, nz, ldx, ldy, ldz, isign)
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RETURN
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END SUBROUTINE cfft3ds
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!=----------------------------------------------------------------------=!
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END MODULE fft_scalar
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!=----------------------------------------------------------------------=!
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#endif
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