mirror of https://gitlab.com/QEF/q-e.git
2141 lines
66 KiB
Fortran
2141 lines
66 KiB
Fortran
!
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! Copyright (C) 2001-2008 Quantum ESPRESSO group
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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, LINUX_ESSL, SCSL, SUNPERF, NEC ASL and ACML libraries !
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! (both 3d for serial execution and 1d+2d FFTs for parallel execution, !
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! excepted NEC ASL, 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 - Last update Aug 2008 !
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!--------------------------------------------------------------------------!
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#include "fft_defs.h"
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!=----------------------------------------------------------------------=!
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MODULE fft_scalar
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!=----------------------------------------------------------------------=!
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USE kinds
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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, cft_b, cfft3d, cfft3ds
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PUBLIC :: good_fft_dimension, allowed, good_fft_order
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! ... Local Parameter
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! ndims Number of different FFT tables that the module
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! could keep into memory without reinitialization
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! nfftx Max allowed fft dimension
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INTEGER, PARAMETER :: ndims = 3, nfftx = 2049
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! Workspace that is statically allocated is defined here
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! in order to avoid multiple copies of the same workspace
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! lwork: Dimension of the work space array (if any)
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#if ( defined __ESSL || defined __LINUX_ESSL ) && !defined __FFTW
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! ESSL IBM library: see the ESSL manual for DCFT
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INTEGER, PARAMETER :: lwork = 20000 + ( 2*nfftx + 256 ) * 64 + 3*nfftx
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REAL (DP) :: work( lwork )
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#elif defined __SCSL || defined __SUNPERF
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! SGI scientific library scsl and SUN sunperf
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INTEGER, PARAMETER :: lwork = 2 * nfftx
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COMPLEX (DP) :: work(lwork)
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#elif defined __FFTW3
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! Only FFTW_ESTIMATE is actually used
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#define FFTW_MEASURE 0
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#define FFTW_ESTIMATE 64
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#endif
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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
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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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#if defined __HPM
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INTEGER :: OMP_GET_THREAD_NUM
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#endif
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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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#endif
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#if defined __FFTW || defined __FFTW3
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! Pointers to the "C" structures containing FFT factors ( PLAN )
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! C_POINTER is defined in include/fft_defs.h
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! for 32bit executables, C_POINTER is integer(4)
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! for 64bit executables, C_POINTER is integer(8)
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C_POINTER, SAVE :: fw_planz( ndims ) = 0
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C_POINTER, SAVE :: bw_planz( ndims ) = 0
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#elif defined __ACML
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INTEGER, PARAMETER :: ltabl = 3 * nfftx + 100
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INTEGER :: INFO
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COMPLEX (DP), SAVE :: fw_tablez( ltabl, ndims )
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COMPLEX (DP), SAVE :: bw_tablez( ltabl, ndims )
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#elif defined __ESSL || defined __LINUX_ESSL
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! ESSL IBM library: see the ESSL manual for DCFT
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INTEGER, PARAMETER :: ltabl = 20000 + 3 * nfftx
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REAL (DP), SAVE :: fw_tablez( ltabl, ndims )
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REAL (DP), SAVE :: bw_tablez( ltabl, ndims )
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#elif defined __SCSL
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! SGI scientific library scsl
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INTEGER, PARAMETER :: ltabl = 2 * nfftx + 256
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REAL (DP), SAVE :: tablez (ltabl, ndims)
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REAL (DP) :: DUMMY
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INTEGER, SAVE :: isys(0:1) = (/ 1, 1 /)
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#elif defined __SX6
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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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#elif defined __SUNPERF
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! SUN sunperf library
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INTEGER, PARAMETER :: ltabl = 4 * nfftx + 15
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REAL (DP), SAVE :: tablez (ltabl, ndims)
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#endif
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IF( nsl < 0 ) THEN
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CALL errore(" 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 defined __ESSL || defined __LINUX_ESSL || defined __FFTW3
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! The initialization in ESSL and FFTW v.3 depends on all three parameters
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done = done .AND. ( nsl == zdims(2,ip) ) .AND. ( ldz == zdims(3,ip) )
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#endif
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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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#if defined __FFTW
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IF( fw_planz( icurrent) /= 0 ) CALL DESTROY_PLAN_1D( fw_planz( icurrent) )
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IF( bw_planz( icurrent) /= 0 ) CALL DESTROY_PLAN_1D( bw_planz( icurrent) )
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idir = -1; CALL CREATE_PLAN_1D( fw_planz( icurrent), nz, idir)
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idir = 1; CALL CREATE_PLAN_1D( bw_planz( icurrent), nz, idir)
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#elif defined __ACML
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tscale = 1.0_DP / nz
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CALL ZFFT1MX(0, tscale, .FALSE., nsl, nz, c(1), 1, ldz, &
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cout(1), 1, ldz, fw_tablez(1, icurrent), INFO)
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CALL ZFFT1MX(0, 1.0_DP, .FALSE., nsl, nz, c(1), 1, ldz, &
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cout(1), 1, ldz, bw_tablez(1, icurrent), INFO)
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#elif defined __FFTW3
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IF( fw_planz( icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_planz( icurrent) )
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IF( bw_planz( icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_planz( icurrent) )
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idir = -1
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CALL dfftw_plan_many_dft( fw_planz( icurrent), 1, nz, nsl, c, &
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(/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_ESTIMATE)
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idir = 1
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CALL dfftw_plan_many_dft( bw_planz( icurrent), 1, nz, nsl, c, &
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(/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_ESTIMATE)
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#elif defined __ESSL || defined __LINUX_ESSL
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tscale = 1.0_DP / nz
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CALL DCFT ( 1, c(1), 1, ldz, cout(1), 1, ldz, nz, nsl, 1, &
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tscale, fw_tablez(1, icurrent), ltabl, work(1), lwork)
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CALL DCFT ( 1, c(1), 1, ldz, cout(1), 1, ldz, nz, nsl, -1, &
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1.0_DP, bw_tablez(1, icurrent), ltabl, work(1), lwork)
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#elif defined __SCSL
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CALL ZZFFTM (0, nz, 0, 0.0_DP, DUMMY, 1, DUMMY, 1, &
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tablez (1, icurrent), DUMMY, isys)
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#elif defined __SX6
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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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#elif defined __SUNPERF
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CALL zffti (nz, tablez (1, icurrent) )
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#else
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CALL errore(' cft_1z ',' no scalar fft driver specified ', 1)
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#endif
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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 defined __FFTW
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#if defined __OPENMP
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ldz_t = ldz
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!
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IF (isign < 0) THEN
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!$omp parallel default(none) private(tid,offset,i,tscale) shared(c,isign,nsl,fw_planz,ip,nz,cout,ldz) &
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!$omp & firstprivate(ldz_t)
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!$omp do
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DO i=1, nsl
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offset = 1 + ((i-1)*ldz_t)
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CALL FFT_Z_STICK_SINGLE(fw_planz( ip), c(offset), ldz_t)
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END DO
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!$omp end do
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tscale = 1.0_DP / nz
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!$omp workshare
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl ) * tscale
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!$omp end workshare
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!$omp end parallel
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ELSE IF (isign > 0) THEN
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!$omp parallel default(none) private(tid,offset,i) shared(c,isign,nsl,bw_planz,ip,cout,ldz) &
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!$omp & firstprivate(ldz_t)
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!$omp do
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DO i=1, nsl
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offset = 1 + ((i-1)* ldz_t)
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CALL FFT_Z_STICK_SINGLE(bw_planz( ip), c(offset), ldz_t)
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END DO
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!$omp end do
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!$omp workshare
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl )
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!$omp end workshare
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!$omp end parallel
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END IF
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#else
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IF (isign < 0) THEN
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CALL FFT_Z_STICK(fw_planz( ip), c(1), ldz, nsl)
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tscale = 1.0_DP / nz
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl ) * tscale
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ELSE IF (isign > 0) THEN
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CALL FFT_Z_STICK(bw_planz( ip), c(1), ldz, nsl)
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl )
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END IF
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#endif
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#elif defined __ACML
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IF( isign < 0 ) THEN
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tscale = 1.0_DP / nz
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CALL ZFFT1MX(-1, tscale, .FALSE., nsl, ldz, c(1), 1, ldz, cout(1), 1, ldz, &
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fw_tablez(1, ip),INFO)
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ELSE IF( isign > 0 ) THEN
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CALL ZFFT1MX(1, 1.0_DP, .FALSE., nsl, ldz, c(1), 1, ldz, cout(1), 1, ldz, &
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bw_tablez(1, ip),INFO)
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END IF
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#elif defined __FFTW3
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IF (isign < 0) THEN
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CALL dfftw_execute_dft( fw_planz( ip), c, cout)
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tscale = 1.0_DP / nz
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cout( 1 : ldz * nsl ) = cout( 1 : ldz * nsl ) * tscale
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ELSE IF (isign > 0) THEN
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CALL dfftw_execute_dft( bw_planz( ip), c, cout)
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END IF
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#elif defined __SCSL
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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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#elif defined __SX6
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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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#elif defined __ESSL || defined __LINUX_ESSL
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! essl uses a different convention for forward/backward transforms
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! wrt most other implementations: notice the sign of "idir"
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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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CALL DCFT (0, c(1), 1, ldz, cout(1), 1, ldz, nz, nsl, idir, &
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tscale, fw_tablez(1, ip), ltabl, work, lwork)
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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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CALL DCFT (0, c(1), 1, ldz, cout(1), 1, ldz, nz, nsl, idir, &
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tscale, bw_tablez(1, ip), ltabl, work, lwork)
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END IF
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#elif defined __SUNPERF
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IF ( isign < 0) THEN
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DO i = 1, nsl
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CALL zfftf ( nz, c(1+(i-1)*ldz), tablez ( 1, ip) )
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END DO
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl ) / nz
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ELSE IF( isign > 0 ) THEN
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DO i = 1, nsl
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CALL zfftb ( nz, c(1+(i-1)*ldz), tablez ( 1, ip) )
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enddo
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cout( 1 : ldz * nsl ) = c( 1 : ldz * nsl )
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END IF
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#else
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CALL errore(' cft_1z ',' no scalar fft driver specified ', 1)
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#endif
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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
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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 __HPM
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INTEGER :: OMP_GET_THREAD_NUM
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#endif
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INTEGER :: tid
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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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#endif
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#if defined __FFTW || defined __FFTW3
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C_POINTER, SAVE :: fw_plan( 2, ndims ) = 0
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C_POINTER, SAVE :: bw_plan( 2, ndims ) = 0
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#elif defined __ACML
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INTEGER, PARAMETER :: ltabl = 3 * nfftx + 100
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INTEGER :: INFO
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COMPLEX (DP), SAVE :: fw_tablex( ltabl, ndims ), bw_tablex( ltabl, ndims )
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COMPLEX (DP), SAVE :: fw_tabley( ltabl, ndims ), bw_tabley( ltabl, ndims )
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#elif defined __ESSL || defined __LINUX_ESSL
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INTEGER, PARAMETER :: ltabl = 20000 + 3 * nfftx
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REAL (DP), SAVE :: fw_tablex( ltabl, ndims ), fw_tabley( ltabl, ndims )
|
|
REAL (DP), SAVE :: bw_tablex( ltabl, ndims ), bw_tabley( ltabl, ndims )
|
|
|
|
#elif defined __SCSL
|
|
|
|
INTEGER, PARAMETER :: ltabl = 2 * nfftx + 256
|
|
REAL (DP), SAVE :: tablex (ltabl, ndims), tabley(ltabl, ndims)
|
|
COMPLEX (DP) :: XY(nx+nx*ny)
|
|
REAL (DP) :: DUMMY
|
|
INTEGER, SAVE :: isys(0:1) = (/ 1, 1 /)
|
|
|
|
#elif defined __SX6
|
|
|
|
INTEGER, PARAMETER :: ltabl = 2*nfftx + 64
|
|
REAL (DP), SAVE :: tablex(ltabl, ndims), tabley(ltabl, ndims)
|
|
REAL (DP) :: work(4*nx*ny)
|
|
COMPLEX (DP) :: XY(ldx*ny)
|
|
COMPLEX (DP) :: DUMMY
|
|
INTEGER, SAVE :: isys = 1
|
|
|
|
#elif defined __SUNPERF
|
|
|
|
INTEGER, PARAMETER :: ltabl = 4 * nfftx + 15
|
|
REAL (DP), SAVE :: tablex (ltabl, ndims)
|
|
REAL (DP), SAVE :: tabley (ltabl, ndims)
|
|
|
|
#endif
|
|
|
|
|
|
#if defined __SCSL
|
|
isys(0) = 1
|
|
#endif
|
|
|
|
dofft( 1 : nx ) = .TRUE.
|
|
IF( PRESENT( pl2ix ) ) THEN
|
|
IF( SIZE( pl2ix ) < nx ) &
|
|
CALL errore( ' cft_2xy ', ' wrong dimension for arg no. 8 ', 1 )
|
|
DO i = 1, nx
|
|
IF( pl2ix(i) < 1 ) dofft( i ) = .FALSE.
|
|
END DO
|
|
END IF
|
|
|
|
! WRITE( stdout,*) 'DEBUG: ', COUNT( dofft )
|
|
|
|
!
|
|
! Here initialize table only if necessary
|
|
!
|
|
|
|
DO ip = 1, ndims
|
|
|
|
! first check if there is already a table initialized
|
|
! for this combination of parameters
|
|
|
|
done = ( ny == dims(1,ip) ) .AND. ( nx == dims(3,ip) )
|
|
#if defined __ESSL || defined __LINUX_ESSL || defined __FFTW3
|
|
! The initialization in ESSL and FFTW v.3 depends on all four parameters
|
|
done = done .AND. ( ldx == dims(2,ip) ) .AND. ( nzl == dims(4,ip) )
|
|
#endif
|
|
IF (done) EXIT
|
|
END DO
|
|
|
|
IF( .NOT. done ) THEN
|
|
|
|
! no table exist for these parameters
|
|
! initialize a new one
|
|
|
|
! WRITE( stdout, fmt="('DEBUG cft_2xy, reinitializing tables ', I3)" ) icurrent
|
|
|
|
#if defined __FFTW
|
|
|
|
IF( fw_plan( 2,icurrent) /= 0 ) CALL DESTROY_PLAN_1D( fw_plan( 2,icurrent) )
|
|
IF( bw_plan( 2,icurrent) /= 0 ) CALL DESTROY_PLAN_1D( bw_plan( 2,icurrent) )
|
|
idir = -1; CALL CREATE_PLAN_1D( fw_plan( 2,icurrent), ny, idir)
|
|
idir = 1; CALL CREATE_PLAN_1D( bw_plan( 2,icurrent), ny, idir)
|
|
|
|
IF( fw_plan( 1,icurrent) /= 0 ) CALL DESTROY_PLAN_1D( fw_plan( 1,icurrent) )
|
|
IF( bw_plan( 1,icurrent) /= 0 ) CALL DESTROY_PLAN_1D( bw_plan( 1,icurrent) )
|
|
idir = -1; CALL CREATE_PLAN_1D( fw_plan( 1,icurrent), nx, idir)
|
|
idir = 1; CALL CREATE_PLAN_1D( bw_plan( 1,icurrent), nx, idir)
|
|
|
|
#elif defined __ACML
|
|
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
|
|
#if defined __OPENMP
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., nx, ny, r(1), ldx, 1, r(1), ldx, 1,fw_tabley(1, icurrent), INFO)
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., nx, ny, r(1), ldx, 1, r(1), ldx, 1, bw_tabley(1, icurrent), INFO)
|
|
CALL ZFFT1MX(0, tscale, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, fw_tablex(1, icurrent), INFO)
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, bw_tablex(1, icurrent), INFO)
|
|
#else
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., 1, ny, r(1), ldx, 1, r(1), ldx, 1,fw_tabley(1, icurrent), INFO)
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., 1, ny, r(1), ldx, 1, r(1), ldx, 1, bw_tabley(1, icurrent), INFO)
|
|
CALL ZFFT1MX(0, tscale, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, fw_tablex(1, icurrent), INFO)
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., ny, nx, r(1), 1, ldx, r(1), 1, ldx, bw_tablex(1, icurrent), INFO)
|
|
#endif
|
|
|
|
#elif defined __FFTW3
|
|
|
|
IF ( ldx /= nx .OR. ldy /= ny ) THEN
|
|
IF( fw_plan(2,icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_plan(2,icurrent) )
|
|
IF( bw_plan(2,icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_plan(2,icurrent) )
|
|
idir = -1
|
|
CALL dfftw_plan_many_dft( fw_plan(2,icurrent), 1, ny, 1, r(1:), &
|
|
(/ldx*ldy/), ldx, 1, r(1:), (/ldx*ldy/), ldx, 1, idir, &
|
|
FFTW_ESTIMATE)
|
|
idir = 1
|
|
CALL dfftw_plan_many_dft( bw_plan(2,icurrent), 1, ny, 1, r(1:), &
|
|
(/ldx*ldy/), ldx, 1, r(1:), (/ldx*ldy/), ldx, 1, idir, &
|
|
FFTW_ESTIMATE)
|
|
|
|
IF( fw_plan(1,icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_plan(1,icurrent) )
|
|
IF( bw_plan(1,icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_plan(1,icurrent) )
|
|
idir = -1
|
|
CALL dfftw_plan_many_dft( fw_plan(1,icurrent), 1, nx, ny, r(1:), &
|
|
(/ldx*ldy/), 1, ldx, r(1:), (/ldx*ldy/), 1, ldx, idir, &
|
|
FFTW_ESTIMATE)
|
|
idir = 1
|
|
CALL dfftw_plan_many_dft( bw_plan(1,icurrent), 1, nx, ny, r(1:), &
|
|
(/ldx*ldy/), 1, ldx, r(1:), (/ldx*ldy/), 1, ldx, idir, &
|
|
FFTW_ESTIMATE)
|
|
ELSE
|
|
IF( fw_plan( 1, icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_plan( 1, icurrent) )
|
|
IF( bw_plan( 1, icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_plan( 1, icurrent) )
|
|
idir = -1
|
|
CALL dfftw_plan_many_dft( fw_plan( 1, icurrent), 2, (/nx, ny/), nzl,&
|
|
r(1:), (/nx, ny/), 1, nx*ny, r(1:), (/nx, ny/), 1, nx*ny, idir,&
|
|
FFTW_ESTIMATE)
|
|
idir = 1
|
|
CALL dfftw_plan_many_dft( bw_plan( 1, icurrent), 2, (/nx, ny/), nzl,&
|
|
r(1:), (/nx, ny/), 1, nx*ny, r(1:), (/nx, ny/), 1, nx*ny, idir,&
|
|
FFTW_ESTIMATE)
|
|
END IF
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
|
|
#if defined __OPENMP
|
|
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
CALL DCFT ( 1, r(1), ldx, 1, r(1), ldx, 1, ny, nx, 1, 1.0_DP, &
|
|
fw_tabley( 1, icurrent), ltabl, work(1), lwork )
|
|
CALL DCFT ( 1, r(1), ldx, 1, r(1), ldx, 1, ny, nx, -1, 1.0_DP, &
|
|
bw_tabley(1, icurrent), ltabl, work(1), lwork )
|
|
CALL DCFT ( 1, r(1), 1, ldx, r(1), 1, ldx, nx, ny, 1, &
|
|
tscale, fw_tablex( 1, icurrent), ltabl, work(1), lwork)
|
|
CALL DCFT ( 1, r(1), 1, ldx, r(1), 1, ldx, nx, ny, -1, &
|
|
1.0_DP, bw_tablex(1, icurrent), ltabl, work(1), lwork)
|
|
|
|
#else
|
|
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
CALL DCFT ( 1, r(1), ldx, 1, r(1), ldx, 1, ny, 1, 1, 1.0_DP, &
|
|
fw_tabley( 1, icurrent), ltabl, work(1), lwork )
|
|
CALL DCFT ( 1, r(1), ldx, 1, r(1), ldx, 1, ny, 1, -1, 1.0_DP, &
|
|
bw_tabley(1, icurrent), ltabl, work(1), lwork )
|
|
CALL DCFT ( 1, r(1), 1, ldx, r(1), 1, ldx, nx, ny, 1, &
|
|
tscale, fw_tablex( 1, icurrent), ltabl, work(1), lwork)
|
|
CALL DCFT ( 1, r(1), 1, ldx, r(1), 1, ldx, nx, ny, -1, &
|
|
1.0_DP, bw_tablex(1, icurrent), ltabl, work(1), lwork)
|
|
|
|
#endif
|
|
|
|
|
|
|
|
#elif defined __SCSL
|
|
|
|
CALL ZZFFTMR (0, ny, 0, 0.0_DP, DUMMY, 1, DUMMY, 1, &
|
|
tabley (1, icurrent), DUMMY, isys)
|
|
CALL ZZFFTM (0, nx, 0, 0.0_DP, DUMMY, 1, DUMMY, 1, &
|
|
tablex (1, icurrent), DUMMY, isys)
|
|
|
|
#elif defined __SX6
|
|
|
|
|
|
CALL ZZFFT(0, ny, 1.0_DP, DUMMY, DUMMY, &
|
|
tabley (1, icurrent), work, isys)
|
|
CALL ZZFFTM (0, nx, 1, 1.0_DP, DUMMY, ldx, DUMMY, ldx, &
|
|
tablex(1, icurrent), work, isys)
|
|
|
|
#elif defined __SUNPERF
|
|
|
|
CALL zffti (ny, tabley (1, icurrent) )
|
|
CALL zffti (nx, tablex (1, icurrent) )
|
|
|
|
#else
|
|
|
|
CALL errore(' cft_2xy ',' no scalar fft driver specified ', 1)
|
|
|
|
#endif
|
|
|
|
dims(1,icurrent) = ny; dims(2,icurrent) = ldx;
|
|
dims(3,icurrent) = nx; dims(4,icurrent) = nzl;
|
|
ip = icurrent
|
|
icurrent = MOD( icurrent, ndims ) + 1
|
|
|
|
END IF
|
|
|
|
!
|
|
! Now perform the FFTs using machine specific drivers
|
|
!
|
|
|
|
#if defined __FFT_CLOCKS
|
|
CALL start_clock( 'cft_2xy' )
|
|
#endif
|
|
|
|
|
|
#if defined __FFTW
|
|
|
|
#if defined __OPENMP
|
|
|
|
nx_t = nx
|
|
ny_t = ny
|
|
nzl_t = nzl
|
|
ldx_t = ldx
|
|
ldy_t = ldy
|
|
!
|
|
IF( isign < 0 ) THEN
|
|
!
|
|
!$omp parallel default(none) private(offset,tid,k,j,i) shared(r,dofft,ip,fw_plan,nzl,nx) &
|
|
!$omp & firstprivate(nx_t, ny_t, nzl_t, ldx_t, ldy_t)
|
|
!$omp do
|
|
DO i=1,nzl
|
|
offset = 1+ ((i-1)*(ldx_t*ldy_t))
|
|
CALL FFT_X_STICK_SINGLE( fw_plan(1,ip), r(offset), nx_t, ny_t, nzl_t, ldx_t, ldy_t )
|
|
END DO
|
|
!$omp end do
|
|
!$omp do
|
|
do i = 1, nx
|
|
do k = 1, nzl
|
|
IF( dofft( i ) ) THEN
|
|
j = i + ldx_t*ldy_t * ( k - 1 )
|
|
call FFT_Y_STICK(fw_plan(2,ip), r(j), ny_t, ldx_t)
|
|
END IF
|
|
end do
|
|
end do
|
|
!$omp end do
|
|
!$omp end parallel
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
CALL ZDSCAL( ldx * ldy * nzl, tscale, r(1), 1)
|
|
!
|
|
ELSE IF( isign > 0 ) THEN
|
|
!
|
|
!$omp parallel default(none) private(offset,tid,k,j,i) shared(r,nx,nzl,dofft,ip,bw_plan) &
|
|
!$omp & firstprivate(nx_t, ny_t, nzl_t, ldx_t, ldy_t)
|
|
!$omp do
|
|
do i = 1, nx
|
|
do k = 1, nzl
|
|
IF( dofft( i ) ) THEN
|
|
j = i + ldx_t*ldy_t * ( k - 1 )
|
|
call FFT_Y_STICK( bw_plan(2,ip), r(j), ny_t, ldx_t)
|
|
END IF
|
|
end do
|
|
end do
|
|
!$omp end do
|
|
!$omp do
|
|
DO i=1,nzl
|
|
offset = 1+ ((i-1)*(ldx_t*ldy_t))
|
|
CALL FFT_X_STICK_SINGLE( bw_plan(1,ip), r(offset), nx_t, ny_t, nzl_t, ldx_t, ldy_t )
|
|
END DO
|
|
!$omp end do
|
|
!$omp end parallel
|
|
!
|
|
END IF
|
|
|
|
#else
|
|
|
|
IF( isign < 0 ) THEN
|
|
CALL FFT_X_STICK( fw_plan(1,ip), r(1), nx, ny, nzl, ldx, ldy )
|
|
|
|
do i = 1, nx
|
|
do k = 1, nzl
|
|
IF( dofft( i ) ) THEN
|
|
j = i + ldx*ldy * ( k - 1 )
|
|
call FFT_Y_STICK(fw_plan(2,ip), r(j), ny, ldx)
|
|
END IF
|
|
end do
|
|
end do
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
CALL ZDSCAL( ldx * ldy * nzl, tscale, r(1), 1)
|
|
|
|
ELSE IF( isign > 0 ) THEN
|
|
|
|
do i = 1, nx
|
|
do k = 1, nzl
|
|
IF( dofft( i ) ) THEN
|
|
j = i + ldx*ldy * ( k - 1 )
|
|
call FFT_Y_STICK( bw_plan(2,ip), r(j), ny, ldx)
|
|
END IF
|
|
end do
|
|
end do
|
|
|
|
CALL FFT_X_STICK( bw_plan(1,ip), r(1), nx, ny, nzl, ldx, ldy )
|
|
|
|
END IF
|
|
|
|
#endif
|
|
|
|
#elif defined __ACML
|
|
|
|
#if defined __OPENMP
|
|
|
|
IF( isign < 0 ) THEN
|
|
tscale = 1.0_DP / ( nx*ny )
|
|
do k = 1, nzl
|
|
kk = 1 + ( k - 1 ) * ldx * ldy
|
|
CALL ZFFT1MX(-1, tscale, .TRUE., ny, nx, r(kk), 1, ldx, r(kk), 1, ldx, fw_tablex(1, ip), INFO)
|
|
CALL ZFFT1MX(-1, 1.0_DP, .TRUE., nx, ny, r(kk), ldx, 1, r(kk), ldx, 1, fw_tabley(1, ip), INFO)
|
|
end do
|
|
ELSE IF( isign > 0 ) THEN
|
|
DO k = 1, nzl
|
|
kk = 1 + ( k - 1 ) * ldx * ldy
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., nx, ny, r(kk), ldx, 1, r(kk), ldx, 1, bw_tabley(1, ip), INFO)
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., ny, nx, r(kk), 1, ldx, r(kk), 1, ldx, bw_tablex(1, ip), INFO)
|
|
END DO
|
|
END IF
|
|
|
|
|
|
#else
|
|
|
|
IF( isign < 0 ) THEN
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
do k = 1, nzl
|
|
kk = 1 + ( k - 1 ) * ldx * ldy
|
|
CALL ZFFT1MX(-1, tscale, .TRUE., ny, nx, r(kk), 1, ldx, r(kk), 1, ldx, fw_tablex(1, ip), INFO)
|
|
do i = 1, nx
|
|
IF( dofft( i ) ) THEN
|
|
kk = i + ( k - 1 ) * ldx * ldy
|
|
CALL ZFFT1MX(-1, 1.0_DP, .TRUE., 1, ny, r(kk), ldx, 1, r(kk), ldx, 1,fw_tabley(1, ip), INFO)
|
|
END IF
|
|
end do
|
|
end do
|
|
ELSE IF( isign > 0 ) THEN
|
|
DO k = 1, nzl
|
|
do i = 1, nx
|
|
IF( dofft( i ) ) THEN
|
|
kk = i + ( k - 1 ) * ldx * ldy
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., 1, ny, r(kk), ldx, 1, r(kk), ldx, 1, bw_tabley(1, ip), INFO)
|
|
END IF
|
|
end do
|
|
kk = 1 + ( k - 1 ) * ldx * ldy
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., ny, nx, r(kk), 1, ldx, r(kk), 1, ldx, bw_tablex(1, ip), INFO)
|
|
END DO
|
|
|
|
END IF
|
|
|
|
#endif
|
|
|
|
#elif defined __FFTW3
|
|
|
|
IF ( ldx /= nx .OR. ldy /= ny ) THEN
|
|
IF( isign < 0 ) THEN
|
|
do j = 0, nzl-1
|
|
CALL dfftw_execute_dft( fw_plan (1, ip), &
|
|
r(1+j*ldx*ldy:), r(1+j*ldx*ldy:))
|
|
end do
|
|
do i = 1, nx
|
|
do k = 1, nzl
|
|
IF( dofft( i ) ) THEN
|
|
j = i + ldx*ldy * ( k - 1 )
|
|
call dfftw_execute_dft( fw_plan ( 2, ip), r(j:), r(j:))
|
|
END IF
|
|
end do
|
|
end do
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
CALL ZDSCAL( ldx * ldy * nzl, tscale, r(1), 1)
|
|
ELSE IF( isign > 0 ) THEN
|
|
do i = 1, nx
|
|
do k = 1, nzl
|
|
IF( dofft( i ) ) THEN
|
|
j = i + ldx*ldy * ( k - 1 )
|
|
call dfftw_execute_dft( bw_plan ( 2, ip), r(j:), r(j:))
|
|
END IF
|
|
end do
|
|
end do
|
|
do j = 0, nzl-1
|
|
CALL dfftw_execute_dft( bw_plan( 1, ip), &
|
|
r(1+j*ldx*ldy:), r(1+j*ldx*ldy:))
|
|
end do
|
|
END IF
|
|
ELSE
|
|
IF( isign < 0 ) THEN
|
|
call dfftw_execute_dft( fw_plan( 1, ip), r(1:), r(1:))
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
CALL ZDSCAL( ldx * ldy * nzl, tscale, r(1), 1)
|
|
ELSE IF( isign > 0 ) THEN
|
|
call dfftw_execute_dft( bw_plan( 1, ip), r(1:), r(1:))
|
|
END IF
|
|
END IF
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
|
|
#if defined __OPENMP
|
|
|
|
IF( isign < 0 ) THEN
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
do k = 1, nzl
|
|
kk = 1 + ( k - 1 ) * ldx * ldy
|
|
CALL DCFT ( 0, r( kk ), 1, ldx, r( kk ), 1, ldx, nx, ny, &
|
|
1, tscale, fw_tablex( 1, ip ), ltabl, work( 1 ), lwork)
|
|
CALL DCFT ( 0, r( kk ), ldx, 1, r( kk ), ldx, 1, ny, nx, &
|
|
1, 1.0_DP, fw_tabley(1, ip), ltabl, work( 1 ), lwork)
|
|
end do
|
|
ELSE IF( isign > 0 ) THEN
|
|
DO k = 1, nzl
|
|
kk = 1 + ( k - 1 ) * ldx * ldy
|
|
CALL DCFT ( 0, r( kk ), ldx, 1, r( kk ), ldx, 1, ny, nx, &
|
|
-1, 1.0_DP, bw_tabley(1, ip), ltabl, work( 1 ), lwork)
|
|
CALL DCFT ( 0, r( kk ), 1, ldx, r( kk ), 1, ldx, nx, ny, &
|
|
-1, 1.0_DP, bw_tablex(1, ip), ltabl, work( 1 ), lwork)
|
|
END DO
|
|
END IF
|
|
|
|
#else
|
|
|
|
IF( isign < 0 ) THEN
|
|
idir = 1
|
|
tscale = 1.0_DP / ( nx * ny )
|
|
do k = 1, nzl
|
|
kk = 1 + ( k - 1 ) * ldx * ldy
|
|
CALL DCFT ( 0, r(kk), 1, ldx, r(kk), 1, ldx, nx, ny, idir, &
|
|
tscale, fw_tablex( 1, ip ), ltabl, work( 1 ), lwork)
|
|
do i = 1, nx
|
|
IF( dofft( i ) ) THEN
|
|
kk = i + ( k - 1 ) * ldx * ldy
|
|
call DCFT ( 0, r( kk ), ldx, 1, r( kk ), ldx, 1, ny, 1, &
|
|
idir, 1.0_DP, fw_tabley(1, ip), ltabl, work( 1 ), lwork)
|
|
END IF
|
|
end do
|
|
end do
|
|
ELSE IF( isign > 0 ) THEN
|
|
idir = -1
|
|
DO k = 1, nzl
|
|
do i = 1, nx
|
|
IF( dofft( i ) ) THEN
|
|
kk = i + ( k - 1 ) * ldx * ldy
|
|
call DCFT ( 0, r( kk ), ldx, 1, r( kk ), ldx, 1, ny, 1, &
|
|
idir, 1.0_DP, bw_tabley(1, ip), ltabl, work( 1 ), lwork)
|
|
END IF
|
|
end do
|
|
kk = 1 + ( k - 1 ) * ldx * ldy
|
|
CALL DCFT ( 0, r( kk ), 1, ldx, r( kk ), 1, ldx, nx, ny, idir, &
|
|
1.0_DP, bw_tablex(1, ip), ltabl, work( 1 ), lwork)
|
|
END DO
|
|
END IF
|
|
#endif
|
|
|
|
#elif defined __SX6
|
|
|
|
IF( isign < 0 ) THEN
|
|
|
|
idir = -1
|
|
tscale = 1.0_DP / (nx * ny)
|
|
DO k = 0, nzl-1
|
|
kk = k * ldx * ldy
|
|
! FORWARD: ny FFTs in the X direction
|
|
CALL ZZFFTM ( idir, nx, ny, tscale, r(kk+1), ldx, r(kk+1), ldx, &
|
|
tablex (1, ip), work(1), isys )
|
|
! FORWARD: nx FFTs in the Y direction
|
|
DO i = 1, nx
|
|
IF ( dofft(i) ) THEN
|
|
DO j = 0, ny-1
|
|
XY(j+1) = r(i + (j) * ldx + kk)
|
|
END DO
|
|
CALL ZZFFT(idir, ny, 1.0_DP, XY, XY, tabley (1, ip), &
|
|
work(1), isys)
|
|
DO j = 0, ny-1
|
|
r(i + (j) * ldx + kk) = XY(j+1)
|
|
END DO
|
|
END IF
|
|
END DO
|
|
END DO
|
|
|
|
ELSE IF ( isign > 0 ) THEN
|
|
|
|
idir = 1
|
|
tscale = 1.0_DP
|
|
DO k = 0, nzl-1
|
|
! BACKWARD: nx FFTs in the Y direction
|
|
kk = (k) * ldx * ldy
|
|
DO i = 1, nx
|
|
IF ( dofft(i) ) THEN
|
|
DO j = 0, ny-1
|
|
XY(j+1) = r(i + (j) * ldx + kk)
|
|
END DO
|
|
CALL ZZFFT(idir, ny, 1.0_DP, XY, XY, tabley (1, ip), &
|
|
work(1), isys)
|
|
DO j = 0, ny-1
|
|
r(i + (j) * ldx + kk) = XY(j+1)
|
|
END DO
|
|
END IF
|
|
END DO
|
|
! BACKWARD: ny FFTs in the X direction
|
|
CALL ZZFFTM ( idir, nx, ny, tscale, r(kk+1), ldx, r(kk+1), ldx, &
|
|
tablex (1, ip), work(1), isys )
|
|
END DO
|
|
|
|
END IF
|
|
|
|
#elif defined __SCSL
|
|
|
|
IF( isign < 0 ) THEN
|
|
|
|
idir = -1
|
|
tscale = 1.0_DP / (nx * ny)
|
|
DO k = 0, nzl-1
|
|
kk = k * ldx * ldy
|
|
! FORWARD: ny FFTs in the X direction
|
|
CALL ZZFFTM ( idir, nx, ny, tscale, r(kk+1), ldx, r(kk+1), ldx, &
|
|
tablex (1, ip), work(1), isys )
|
|
! FORWARD: nx FFTs in the Y direction
|
|
DO i = 1, nx
|
|
IF ( dofft(i) ) THEN
|
|
!DIR$IVDEP
|
|
!DIR$LOOP COUNT (50)
|
|
DO j = 0, ny-1
|
|
XY(j+1) = r(i + (j) * ldx + kk)
|
|
END DO
|
|
CALL ZZFFT(idir, ny, 1.0_DP, XY, XY, tabley (1, ip), &
|
|
work(1), isys)
|
|
!DIR$IVDEP
|
|
!DIR$LOOP COUNT (50)
|
|
DO j = 0, ny-1
|
|
r(i + (j) * ldx + kk) = XY(j+1)
|
|
END DO
|
|
END IF
|
|
END DO
|
|
END DO
|
|
|
|
ELSE IF ( isign > 0 ) THEN
|
|
|
|
idir = 1
|
|
tscale = 1.0_DP
|
|
DO k = 0, nzl-1
|
|
! BACKWARD: nx FFTs in the Y direction
|
|
kk = (k) * ldx * ldy
|
|
DO i = 1, nx
|
|
IF ( dofft(i) ) THEN
|
|
!DIR$IVDEP
|
|
!DIR$LOOP COUNT (50)
|
|
DO j = 0, ny-1
|
|
XY(j+1) = r(i + (j) * ldx + kk)
|
|
END DO
|
|
CALL ZZFFT(idir, ny, 1.0_DP, XY, XY, tabley (1, ip), &
|
|
work(1), isys)
|
|
!DIR$IVDEP
|
|
!DIR$LOOP COUNT (50)
|
|
DO j = 0, ny-1
|
|
r(i + (j) * ldx + kk) = XY(j+1)
|
|
END DO
|
|
END IF
|
|
END DO
|
|
! BACKWARD: ny FFTs in the X direction
|
|
CALL ZZFFTM ( idir, nx, ny, tscale, r(kk+1), ldx, r(kk+1), ldx, &
|
|
tablex (1, ip), work(1), isys )
|
|
END DO
|
|
|
|
END IF
|
|
|
|
#elif defined __SUNPERF
|
|
|
|
IF ( isign < 0 ) THEN
|
|
|
|
DO k = 1, ny * nzl
|
|
kk = 1 + ( k - 1 ) * ldx
|
|
CALL zfftf ( nx, r (kk), tablex (1, ip) )
|
|
END DO
|
|
|
|
DO i = 1, nx
|
|
IF ( dofft(i) ) THEN
|
|
DO j = 1, nzl
|
|
kk = (j - 1) * ldx * ny + i
|
|
CALL ZCOPY (ny, r (kk), ldx, work, 1)
|
|
CALL zfftf (ny, work, tabley (1, ip) )
|
|
CALL ZCOPY (ny, work, 1, r (kk), ldx)
|
|
END DO
|
|
END IF
|
|
END DO
|
|
CALL ZDSCAL ( ldx * ny * nzl, 1.0_DP/(nx * ny), r, 1)
|
|
|
|
ELSE IF (isign > 0) THEN
|
|
|
|
DO i = 1, nx
|
|
IF ( dofft(i) ) THEN
|
|
DO j = 1, nzl
|
|
kk = (j - 1) * ldx * ny + i
|
|
CALL ZCOPY (ny, r (kk), ldx, work, 1)
|
|
CALL zfftb (ny, work, tabley (1, ip) )
|
|
CALL ZCOPY (ny, work, 1, r (kk), ldx)
|
|
END DO
|
|
END IF
|
|
END DO
|
|
|
|
DO k = 1, ny * nzl
|
|
kk = 1 + ( k - 1 ) * ldx
|
|
CALL zfftb ( nx, r (kk), tablex (1, ip) )
|
|
END DO
|
|
|
|
END IF
|
|
|
|
#else
|
|
|
|
CALL errore(' cft_2xy ',' no scalar fft driver specified ', 1)
|
|
|
|
#endif
|
|
|
|
#if defined __FFT_CLOCKS
|
|
CALL stop_clock( 'cft_2xy' )
|
|
#endif
|
|
|
|
RETURN
|
|
|
|
END SUBROUTINE cft_2xy
|
|
|
|
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!
|
|
!
|
|
! 3D scalar FFTs
|
|
!
|
|
!
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
|
|
SUBROUTINE cfft3d( f, nx, ny, nz, ldx, ldy, ldz, isign )
|
|
|
|
! driver routine for 3d complex fft of lengths nx, ny, nz
|
|
! input : f(ldx*ldy*ldz) complex, transform is in-place
|
|
! ldx >= nx, ldy >= ny, ldz >= nz are the physical dimensions
|
|
! of the equivalent 3d array: f3d(ldx,ldy,ldz)
|
|
! (ldx>nx, ldy>ny, ldz>nz may be used on some architectures
|
|
! to reduce memory conflicts - not implemented for FFTW)
|
|
! isign > 0 : f(G) => f(R) ; isign < 0 : f(R) => f(G)
|
|
!
|
|
! Up to "ndims" initializations (for different combinations of input
|
|
! parameters nx,ny,nz) are stored and re-used if available
|
|
|
|
IMPLICIT NONE
|
|
|
|
INTEGER, INTENT(IN) :: nx, ny, nz, ldx, ldy, ldz, isign
|
|
COMPLEX (DP) :: f(:)
|
|
INTEGER :: i, k, j, err, idir, ip
|
|
REAL(DP) :: tscale
|
|
INTEGER, SAVE :: icurrent = 1
|
|
INTEGER, SAVE :: dims(3,ndims) = -1
|
|
|
|
#if defined __FFTW || defined __FFTW3
|
|
|
|
C_POINTER, save :: fw_plan(ndims) = 0
|
|
C_POINTER, save :: bw_plan(ndims) = 0
|
|
|
|
#elif defined __ACML
|
|
|
|
INTEGER, PARAMETER :: ltabl = 4 * nfftx + 300
|
|
INTEGER :: INFO
|
|
|
|
COMPLEX (DP), SAVE :: fw_table(ltabl,ndims)
|
|
COMPLEX (DP), SAVE :: bw_table(ltabl,ndims)
|
|
|
|
|
|
#elif defined __SCSL
|
|
|
|
INTEGER, PARAMETER :: ltabl = (2 * nfftx + 256)*3
|
|
REAL (DP), SAVE :: table (ltabl, ndims)
|
|
REAL (DP) :: DUMMY
|
|
INTEGER, SAVE :: isys(0:1) = (/ 1, 1 /)
|
|
|
|
#elif defined __SUNPERF
|
|
|
|
INTEGER, PARAMETER :: ltabl = (4 * nfftx + 15)*3
|
|
REAL (DP), SAVE :: table (ltabl, ndims)
|
|
|
|
#elif defined __SX6
|
|
|
|
INTEGER, PARAMETER :: ltabl = 60
|
|
INTEGER, PARAMETER :: lwork = 195+6*nfftx
|
|
INTEGER, SAVE :: iw0(ltabl, ndims)
|
|
INTEGER :: k_off, kj_offset
|
|
REAL (DP), SAVE :: auxp (lwork, ndims)
|
|
! not sure whether auxp is work space or not
|
|
COMPLEX(DP), DIMENSION(:), ALLOCATABLE :: cw2
|
|
COMPLEX (DP) :: f_out(size(f))
|
|
|
|
# if defined ASL && defined MICRO
|
|
INTEGER :: nbtasks
|
|
COMMON/NEC_ASL_PARA/nbtasks
|
|
# endif
|
|
|
|
#endif
|
|
|
|
IF ( nx < 1 ) &
|
|
call errore('cfft3',' nx is less than 1 ', 1)
|
|
IF ( ny < 1 ) &
|
|
call errore('cfft3',' ny is less than 1 ', 1)
|
|
IF ( nz < 1 ) &
|
|
call errore('cfft3',' nz is less than 1 ', 1)
|
|
|
|
#if defined __SX6
|
|
# if defined ASL
|
|
ALLOCATE (cw2(ldx*ldy*ldz))
|
|
CALL zfc3cl (f(1), nx, ny, nz, ldx, ldy, ldz, err)
|
|
# else
|
|
ALLOCATE (cw2(6*ldx*ldy*ldz))
|
|
# endif
|
|
#endif
|
|
!
|
|
! Here initialize table only if necessary
|
|
!
|
|
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) ) ) THEN
|
|
ip = i
|
|
EXIT
|
|
END IF
|
|
END DO
|
|
|
|
IF( ip == -1 ) THEN
|
|
|
|
! no table exist for these parameters
|
|
! initialize a new one
|
|
|
|
|
|
#if defined __FFTW
|
|
IF ( nx /= ldx .or. ny /= ldy .or. nz /= ldz ) &
|
|
call errore('cfft3','not implemented',1)
|
|
|
|
IF( fw_plan(icurrent) /= 0 ) CALL DESTROY_PLAN_3D( fw_plan(icurrent) )
|
|
IF( bw_plan(icurrent) /= 0 ) CALL DESTROY_PLAN_3D( bw_plan(icurrent) )
|
|
idir = -1; CALL CREATE_PLAN_3D( fw_plan(icurrent), nx, ny, nz, idir)
|
|
idir = 1; CALL CREATE_PLAN_3D( bw_plan(icurrent), nx, ny, nz, idir)
|
|
|
|
#elif defined __ACML
|
|
|
|
IF ( nx /= ldx .or. ny /= ldy .or. nz /= ldz ) &
|
|
call errore('cfft3','not implemented',1)
|
|
|
|
|
|
tscale = 1.0_DP / DBLE( nx * ny * nz )
|
|
CALL ZFFT3DY (0,tscale,.TRUE., nx,ny,nz,f(1),1,ldx,ldx*ldy,f(1),1,ldx, ldx*ldy, fw_table(1, icurrent),ltabl,INFO)
|
|
CALL ZFFT3DY (0,1.0_DP,.TRUE., nx,ny,nz,f(1),1,ldx,ldx*ldy,f(1),1,ldx, ldx*ldy, bw_table(1, icurrent),ltabl,INFO)
|
|
|
|
#elif defined __FFTW3
|
|
|
|
IF ( nx /= ldx .or. ny /= ldy .or. nz /= ldz ) &
|
|
call errore('cfft3','not implemented',3)
|
|
IF( fw_plan(icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_plan(icurrent) )
|
|
IF( bw_plan(icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_plan(icurrent) )
|
|
idir = -1
|
|
CALL dfftw_plan_dft_3d ( fw_plan(icurrent), nx, ny, nz, f(1:), &
|
|
f(1:), idir, FFTW_ESTIMATE)
|
|
idir = 1
|
|
CALL dfftw_plan_dft_3d ( bw_plan(icurrent), nx, ny, nz, f(1:), &
|
|
f(1:), idir, FFTW_ESTIMATE)
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
|
|
! no initialization for 3d FFT's from ESSL
|
|
|
|
#elif defined __SCSL
|
|
|
|
CALL zzfft3d (0, nx, ny, nz, 0.0_DP, DUMMY, 1, 1, DUMMY, 1, 1, &
|
|
table(1,icurrent), work(1), isys)
|
|
|
|
#elif defined __SUNPERF
|
|
|
|
CALL zfft3i ( nx, ny, nz, table (1,icurrent) )
|
|
|
|
#elif defined __SX6
|
|
|
|
# if defined ASL
|
|
# if defined MICRO
|
|
CALL hfc3fb (nx,ny,nz, f(1) , ldx, ldy, ldz, 0, &
|
|
iw0(1,icurrent), auxp(1,icurrent), cw2(1), nbtasks, err)
|
|
# else
|
|
CALL zfc3fb (nx,ny,nz, f(1), ldx, ldy, ldz, 0, &
|
|
iw0(1,icurrent), auxp(1,icurrent), cw2(1), err)
|
|
# endif
|
|
# else
|
|
! for some reason the error variable is not set by this driver on NEC SX machines
|
|
err = 0
|
|
CALL ZZFFT3D (0, nx,ny,nz, 1.0_DP, f(1), ldx, ldy, &
|
|
& f(1), ldx, ldy, auxp(1,icurrent), cw2(1), err)
|
|
# endif
|
|
|
|
IF (err /= 0) CALL errore('cfft3d','FFT init returned an error ', err)
|
|
|
|
#else
|
|
|
|
CALL errore(' cfft3d ',' no scalar fft driver specified ', 1)
|
|
|
|
#endif
|
|
|
|
dims(1,icurrent) = nx; dims(2,icurrent) = ny; dims(3,icurrent) = nz
|
|
ip = icurrent
|
|
icurrent = MOD( icurrent, ndims ) + 1
|
|
|
|
END IF
|
|
|
|
!
|
|
! Now perform the 3D FFT using the machine specific driver
|
|
!
|
|
|
|
#if defined __FFTW
|
|
IF( isign < 0 ) THEN
|
|
call FFTW_INPLACE_DRV_3D( fw_plan(ip), 1, f(1), 1, 1 )
|
|
tscale = 1.0_DP / DBLE( nx * ny * nz )
|
|
call ZDSCAL( nx * ny * nz, tscale, f(1), 1)
|
|
|
|
ELSE IF( isign > 0 ) THEN
|
|
call FFTW_INPLACE_DRV_3D( bw_plan(ip), 1, f(1), 1, 1 )
|
|
END IF
|
|
|
|
#elif defined __ACML
|
|
|
|
IF( isign < 0 ) THEN
|
|
tscale = 1.0_DP / DBLE( nx * ny * nz )
|
|
CALL ZFFT3DY (-1,tscale,.TRUE., nx,ny,nz,f(1),1,ldx,ldx*ldy,f(1),1,ldx,ldx*ldy,fw_table(1, ip),ltabl,INFO)
|
|
ELSE IF( isign > 0 ) THEN
|
|
CALL ZFFT3DY (1,1.0_DP,.TRUE., nx,ny,nz,f(1),1,ldx,ldx*ldy,f(1),1,ldx,ldx*ldy,bw_table(1, ip),ltabl,INFO)
|
|
END IF
|
|
|
|
#elif defined __FFTW3
|
|
|
|
IF( isign < 0 ) THEN
|
|
call dfftw_execute_dft( fw_plan(ip), f(1:), f(1:))
|
|
tscale = 1.0_DP / DBLE( nx * ny * nz )
|
|
call ZDSCAL( nx * ny * nz, tscale, f(1), 1)
|
|
|
|
ELSE IF( isign > 0 ) THEN
|
|
|
|
call dfftw_execute_dft( bw_plan(ip), f(1:), f(1:))
|
|
|
|
END IF
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
|
|
IF ( isign < 0 ) THEN
|
|
tscale = 1.0_DP / ( nx * ny * nz )
|
|
idir = +1
|
|
ELSE IF( isign > 0 ) THEN
|
|
tscale = 1.0_DP
|
|
idir = -1
|
|
END IF
|
|
|
|
IF( isign /= 0 ) CALL dcft3( f(1), ldx,ldx*ldy, f(1), ldx,ldx*ldy, &
|
|
nx,ny,nz, idir, tscale, work(1), lwork)
|
|
|
|
#elif defined __SCSL
|
|
|
|
IF ( isign /= 0 ) THEN
|
|
IF ( isign < 0 ) THEN
|
|
idir = -1
|
|
tscale = 1.0_DP / DBLE( nx * ny * nz )
|
|
ELSE IF ( isign > 0 ) THEN
|
|
idir = 1
|
|
tscale = 1.0_DP
|
|
END IF
|
|
CALL ZZFFT3D ( idir, nx, ny, nz, tscale, f(1), ldx, ldy, &
|
|
f(1), ldx, ldy, table(1,ip), work(1), isys )
|
|
END IF
|
|
|
|
#elif defined __SUNPERF
|
|
|
|
IF( isign < 0 ) THEN
|
|
CALL zfft3f ( nx, ny, nz, f(1), ldx, ldy, table(1,ip), ltabl )
|
|
tscale = 1.0_DP / DBLE( nx * ny * nz )
|
|
CALL ZDSCAL ( ldx*ldy*ldz, tscale, f(1), 1 )
|
|
ELSE IF( isign > 0 ) THEN
|
|
CALL zfft3b ( nx, ny, nz, f(1), ldx, ldy, table(1,ip), ltabl )
|
|
ENDIF
|
|
|
|
#elif defined __SX6
|
|
|
|
# if defined ASL
|
|
# if defined MICRO
|
|
CALL hfc3bf (nx,ny,nz, f(1), ldx,ldy, ldz, &
|
|
-isign, iw0(1,ip), auxp(1,ip), cw2(1), nbtasks, err)
|
|
# else
|
|
CALL zfc3bf (nx,ny,nz, f(1), ldx,ldy, ldz, &
|
|
-isign, iw0(1,ip), auxp(1,ip), cw2(1), err)
|
|
# endif
|
|
IF ( isign < 0) THEN
|
|
tscale = 1.0_DP / DBLE( nx * ny * nz )
|
|
call ZDSCAL( ldx * ldy * ldz, tscale, f(1), 1)
|
|
END IF
|
|
# else
|
|
! for some reason the error variable is not set by this driver on NEC SX machines
|
|
err = 0
|
|
tscale = 1.0_DP
|
|
IF ( isign < 0) THEN
|
|
tscale = tscale / DBLE( nx * ny * nz )
|
|
END IF
|
|
CALL ZZFFT3D (isign, nx,ny,nz, tscale, f(1), ldx,ldy, &
|
|
f_out(1), ldx,ldy, auxp(1,ip), cw2(1), err)
|
|
!$omp parallel do private(j,i,k_off,kj_offset)
|
|
do k=1,nz
|
|
k_off = (k-1)*ldx*ldy
|
|
do j=1,ny
|
|
kj_offset = (j-1)*ldx + k_off
|
|
do i=1,nx
|
|
f(i+kj_offset) = f_out(i+kj_offset)
|
|
end do
|
|
end do
|
|
end do
|
|
!$omp end parallel do
|
|
# endif
|
|
IF (err /= 0) CALL errore('cfft3d','FFT returned an error ', err)
|
|
DEALLOCATE(cw2)
|
|
|
|
#endif
|
|
|
|
RETURN
|
|
END SUBROUTINE cfft3d
|
|
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!
|
|
!
|
|
! 3D scalar FFTs, but using sticks!
|
|
!
|
|
!
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
|
|
SUBROUTINE cfft3ds (f, nx, ny, nz, ldx, ldy, ldz, isign, &
|
|
do_fft_x, do_fft_y)
|
|
!
|
|
! driver routine for 3d complex "reduced" fft - see cfft3d
|
|
! The 3D fft are computed only on lines and planes which have
|
|
! non zero elements. These lines and planes are defined by
|
|
! the two integer vectors do_fft_x(ldy*nz) and do_fft_y(nz)
|
|
! (1 = perform fft, 0 = do not perform fft)
|
|
! This routine is implemented only for fftw, essl, acml
|
|
! If not implemented, cfft3d is called instead
|
|
!
|
|
!----------------------------------------------------------------------
|
|
!
|
|
implicit none
|
|
|
|
integer :: nx, ny, nz, ldx, ldy, ldz, isign
|
|
!
|
|
! logical dimensions of the fft
|
|
! physical dimensions of the f array
|
|
! sign of the transformation
|
|
|
|
complex(DP) :: f ( ldx * ldy * ldz )
|
|
integer :: do_fft_x(:), do_fft_y(:)
|
|
!
|
|
integer :: m, incx1, incx2
|
|
INTEGER :: i, k, j, err, idir, ip, ii, jj
|
|
REAL(DP) :: tscale
|
|
INTEGER, SAVE :: icurrent = 1
|
|
INTEGER, SAVE :: dims(3,ndims) = -1
|
|
|
|
#if defined __FFTW || __FFTW3
|
|
|
|
C_POINTER, SAVE :: fw_plan ( 3, ndims ) = 0
|
|
C_POINTER, SAVE :: bw_plan ( 3, ndims ) = 0
|
|
|
|
#elif defined __ACML
|
|
|
|
INTEGER, PARAMETER :: ltabl = 3 * nfftx + 100
|
|
INTEGER :: INFO
|
|
|
|
COMPLEX (DP), SAVE :: fw_table( ltabl, 3, ndims )
|
|
COMPLEX (DP), SAVE :: bw_table( ltabl, 3, ndims )
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
|
|
INTEGER, PARAMETER :: ltabl = 20000 + 3 * nfftx
|
|
REAL (DP), SAVE :: fw_table( ltabl, 3, ndims )
|
|
REAL (DP), SAVE :: bw_table( ltabl, 3, ndims )
|
|
|
|
#else
|
|
|
|
CALL cfft3d (f, nx, ny, nz, ldx, ldy, ldz, isign)
|
|
RETURN
|
|
|
|
#endif
|
|
|
|
tscale = 1.0_DP
|
|
|
|
! WRITE( stdout, fmt="('DEBUG cfft3ds :',6I6)") nx, ny, nz, ldx, ldy, ldz
|
|
! WRITE( stdout, fmt="('DEBUG cfft3ds :',24I2)") do_fft_x
|
|
! WRITE( stdout, fmt="('DEBUG cfft3ds :',24I2)") do_fft_y
|
|
|
|
|
|
IF( ny /= ldy ) &
|
|
CALL errore(' cfft3ds ', ' wrong dimensions: ny /= ldy ', 1 )
|
|
|
|
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) ) ) THEN
|
|
ip = i
|
|
EXIT
|
|
END IF
|
|
|
|
END DO
|
|
|
|
IF( ip == -1 ) THEN
|
|
|
|
! no table exist for these parameters
|
|
! initialize a new one
|
|
|
|
#if defined __FFTW
|
|
|
|
IF( fw_plan( 1, icurrent) /= 0 ) CALL DESTROY_PLAN_1D( fw_plan( 1, icurrent) )
|
|
IF( bw_plan( 1, icurrent) /= 0 ) CALL DESTROY_PLAN_1D( bw_plan( 1, icurrent) )
|
|
IF( fw_plan( 2, icurrent) /= 0 ) CALL DESTROY_PLAN_1D( fw_plan( 2, icurrent) )
|
|
IF( bw_plan( 2, icurrent) /= 0 ) CALL DESTROY_PLAN_1D( bw_plan( 2, icurrent) )
|
|
IF( fw_plan( 3, icurrent) /= 0 ) CALL DESTROY_PLAN_1D( fw_plan( 3, icurrent) )
|
|
IF( bw_plan( 3, icurrent) /= 0 ) CALL DESTROY_PLAN_1D( bw_plan( 3, icurrent) )
|
|
idir = -1; CALL CREATE_PLAN_1D( fw_plan( 1, icurrent), nx, idir)
|
|
idir = 1; CALL CREATE_PLAN_1D( bw_plan( 1, icurrent), nx, idir)
|
|
idir = -1; CALL CREATE_PLAN_1D( fw_plan( 2, icurrent), ny, idir)
|
|
idir = 1; CALL CREATE_PLAN_1D( bw_plan( 2, icurrent), ny, idir)
|
|
idir = -1; CALL CREATE_PLAN_1D( fw_plan( 3, icurrent), nz, idir)
|
|
idir = 1; CALL CREATE_PLAN_1D( bw_plan( 3, icurrent), nz, idir)
|
|
|
|
#elif defined __ACML
|
|
|
|
! x - direction
|
|
incx1 = 1; incx2 = ldx; m = 1
|
|
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., m, nx, f(1), incx1, incx2, f(1), incx1, incx2, fw_table(1, 1, icurrent), INFO)
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., m, nx, f(1), incx1, incx2, f(1), incx1, incx2, bw_table(1, 1, icurrent), INFO)
|
|
|
|
! y - direction
|
|
incx1 = ldx; incx2 = 1; m = nx;
|
|
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., m, ny, f(1), incx1, incx2, f(1), incx1, incx2, fw_table(1, 2, icurrent), INFO)
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., m, ny, f(1), incx1, incx2, f(1), incx1, incx2, bw_table(1, 2, icurrent), INFO)
|
|
|
|
! z - direction
|
|
incx1 = ldx * ldy; incx2 = 1; m = ldx * ny
|
|
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., m, nz, f(1), incx1, incx2, f(1), incx1, incx2, fw_table(1, 3, icurrent), INFO)
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., m, nz, f(1), incx1, incx2, f(1), incx1, incx2, bw_table(1, 3, icurrent), INFO)
|
|
|
|
#elif defined __FFTW3
|
|
IF( fw_plan( 1, icurrent) /= 0 ) &
|
|
CALL dfftw_destroy_plan( fw_plan( 1, icurrent) )
|
|
IF( bw_plan( 1, icurrent) /= 0 ) &
|
|
CALL dfftw_destroy_plan( bw_plan( 1, icurrent) )
|
|
IF( fw_plan( 2, icurrent) /= 0 ) &
|
|
CALL dfftw_destroy_plan( fw_plan( 2, icurrent) )
|
|
IF( bw_plan( 2, icurrent) /= 0 ) &
|
|
CALL dfftw_destroy_plan( bw_plan( 2, icurrent) )
|
|
IF( fw_plan( 3, icurrent) /= 0 ) &
|
|
CALL dfftw_destroy_plan( fw_plan( 3, icurrent) )
|
|
IF( bw_plan( 3, icurrent) /= 0 ) &
|
|
CALL dfftw_destroy_plan( bw_plan( 3, icurrent) )
|
|
idir = -1
|
|
CALL dfftw_plan_many_dft( fw_plan( 1, icurrent), &
|
|
1, nx, 1, f(1:), (/ldx, ldy, ldz/), 1, ldx, &
|
|
f(1:), (/ldx, ldy, ldz/), 1, ldx, idir, FFTW_ESTIMATE)
|
|
idir = 1
|
|
CALL dfftw_plan_many_dft( bw_plan( 1, icurrent), &
|
|
1, nx, 1, f(1:), (/ldx, ldy, ldz/), 1, ldx, &
|
|
f(1:), (/ldx, ldy, ldz/), 1, ldx, idir, FFTW_ESTIMATE)
|
|
idir = -1
|
|
CALL dfftw_plan_many_dft( fw_plan( 2, icurrent), &
|
|
1, ny, nx, f(1:), (/ldx, ldy, ldz/), ldx, 1, &
|
|
f(1:), (/ldx, ldy, ldz/), ldx, 1, idir, FFTW_ESTIMATE)
|
|
idir = 1
|
|
CALL dfftw_plan_many_dft( bw_plan( 2, icurrent), &
|
|
1, ny, nx, f(1:), (/ldx, ldy, ldz/), ldx, 1, &
|
|
f(1:), (/ldx, ldy, ldz/), ldx, 1, idir, FFTW_ESTIMATE)
|
|
idir = -1
|
|
CALL dfftw_plan_many_dft( fw_plan( 3, icurrent), &
|
|
1, nz, nx*ny, f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, &
|
|
f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, idir, FFTW_ESTIMATE)
|
|
idir = 1
|
|
CALL dfftw_plan_many_dft( bw_plan( 3, icurrent), &
|
|
1, nz, nx*ny, f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, &
|
|
f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, idir, FFTW_ESTIMATE)
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
!
|
|
! ESSL sign convention for fft's is the opposite of the "usual" one
|
|
!
|
|
tscale = 1.0_DP
|
|
! x - direction
|
|
incx1 = 1; incx2 = ldx; m = 1
|
|
CALL DCFT ( 1, f(1), incx1, incx2, f(1), incx1, incx2, nx, m, 1, 1.0_DP, &
|
|
fw_table( 1, 1, icurrent), ltabl, work(1), lwork )
|
|
CALL DCFT ( 1, f(1), incx1, incx2, f(1), incx1, incx2, nx, m, -1, 1.0_DP, &
|
|
bw_table(1, 1, icurrent), ltabl, work(1), lwork )
|
|
! y - direction
|
|
incx1 = ldx; incx2 = 1; m = nx;
|
|
CALL DCFT ( 1, f(1), incx1, incx2, f(1), incx1, incx2, ny, m, 1, 1.0_DP, &
|
|
fw_table( 1, 2, icurrent), ltabl, work(1), lwork )
|
|
CALL DCFT ( 1, f(1), incx1, incx2, f(1), incx1, incx2, ny, m, -1, 1.0_DP, &
|
|
bw_table(1, 2, icurrent), ltabl, work(1), lwork )
|
|
! z - direction
|
|
incx1 = ldx * ldy; incx2 = 1; m = ldx * ny
|
|
CALL DCFT ( 1, f(1), incx1, incx2, f(1), incx1, incx2, nz, m, 1, 1.0_DP, &
|
|
fw_table(1, 3, icurrent), ltabl, work(1), lwork )
|
|
CALL DCFT ( 1, f(1), incx1, incx2, f(1), incx1, incx2, nz, m, -1, 1.0_DP, &
|
|
bw_table(1, 3, icurrent), ltabl, work(1), lwork )
|
|
|
|
#else
|
|
|
|
CALL errore(' cfft3ds ',' no scalar fft driver specified ', 1)
|
|
|
|
#endif
|
|
|
|
dims(1,icurrent) = nx; dims(2,icurrent) = ny; dims(3,icurrent) = nz
|
|
ip = icurrent
|
|
icurrent = MOD( icurrent, ndims ) + 1
|
|
|
|
END IF
|
|
|
|
|
|
IF ( isign > 0 ) THEN
|
|
|
|
!
|
|
! i - direction ...
|
|
!
|
|
|
|
incx1 = 1; incx2 = ldx; m = 1
|
|
|
|
do k = 1, nz
|
|
do j = 1, ny
|
|
jj = j + ( k - 1 ) * ldy
|
|
ii = 1 + ldx * ( jj - 1 )
|
|
if ( do_fft_x( jj ) == 1 ) THEN
|
|
#if defined __FFTW
|
|
call FFTW_INPLACE_DRV_1D( bw_plan( 1, ip), m, f( ii ), incx1, incx2 )
|
|
#elif defined __ACML
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., m, nx, f(ii), incx1, incx2, f(ii), incx1, incx2, bw_table(1, 1, ip), INFO)
|
|
#elif defined __FFTW3
|
|
call dfftw_execute_dft( bw_plan( 1, ip), f( ii: ), f( ii: ) )
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
call dcft (0, f ( ii ), incx1, incx2, f ( ii ), incx1, incx2, nx, m, &
|
|
-isign, 1.0_DP, bw_table ( 1, 1, ip ), ltabl, work( 1 ), lwork)
|
|
#else
|
|
call errore(' cfft3ds ',' no scalar fft driver specified ', 1)
|
|
#endif
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
!
|
|
! ... j-direction ...
|
|
!
|
|
|
|
incx1 = ldx; incx2 = 1; m = nx
|
|
|
|
do k = 1, nz
|
|
ii = 1 + ldx * ldy * ( k - 1 )
|
|
if ( do_fft_y( k ) == 1 ) then
|
|
#if defined __FFTW
|
|
call FFTW_INPLACE_DRV_1D( bw_plan( 2, ip), m, f( ii ), incx1, incx2 )
|
|
#elif defined __ACML
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., m, ny, f(ii), incx1, incx2, f(ii), incx1, incx2, bw_table(1, 2, ip), INFO)
|
|
#elif defined __FFTW3
|
|
call dfftw_execute_dft( bw_plan( 2, ip), f( ii: ), f( ii: ) )
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
call dcft (0, f ( ii ), incx1, incx2, f ( ii ), incx1, incx2, ny, m, &
|
|
-isign, 1.0_DP, bw_table ( 1, 2, ip ), ltabl, work( 1 ), lwork)
|
|
#else
|
|
call errore(' cfft3ds ',' no scalar fft driver specified ', 1)
|
|
#endif
|
|
endif
|
|
enddo
|
|
|
|
!
|
|
! ... k-direction
|
|
!
|
|
|
|
incx1 = ldx * ldy; incx2 = 1; m = ldx * ny
|
|
|
|
#if defined __FFTW
|
|
call FFTW_INPLACE_DRV_1D( bw_plan( 3, ip), m, f( 1 ), incx1, incx2 )
|
|
#elif defined __ACML
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., m, nz, f(1), incx1, incx2, f(1), incx1, incx2, bw_table(1, 3, ip), INFO)
|
|
#elif defined __FFTW3
|
|
call dfftw_execute_dft( bw_plan( 3, ip), f(1:), f(1:) )
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
call dcft (0, f( 1 ), incx1, incx2, f( 1 ), incx1, incx2, nz, m, &
|
|
-isign, 1.0_DP, bw_table ( 1, 3, ip ), ltabl, work( 1 ), lwork)
|
|
#endif
|
|
|
|
ELSE
|
|
|
|
!
|
|
! ... k-direction
|
|
!
|
|
|
|
incx1 = ldx * ny; incx2 = 1; m = ldx * ny
|
|
|
|
#if defined __FFTW
|
|
call FFTW_INPLACE_DRV_1D( fw_plan( 3, ip), m, f( 1 ), incx1, incx2 )
|
|
#elif defined __ACML
|
|
CALL ZFFT1MX(-1, 1.0_DP, .TRUE., m, nz, f(1), incx1, incx2, f(1), incx1, incx2, fw_table(1, 3, ip), INFO)
|
|
#elif defined __FFTW3
|
|
call dfftw_execute_dft( fw_plan( 3, ip), f(1:), f(1:) )
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
call dcft (0, f( 1 ), incx1, incx2, f( 1 ), incx1, incx2, nz, m, &
|
|
-isign, 1.0_DP, fw_table ( 1, 3, ip ), ltabl, work( 1 ), lwork)
|
|
|
|
#endif
|
|
|
|
!
|
|
! ... j-direction ...
|
|
!
|
|
|
|
incx1 = ldx; incx2 = 1; m = nx
|
|
|
|
do k = 1, nz
|
|
ii = 1 + ldx * ldy * ( k - 1 )
|
|
if ( do_fft_y ( k ) == 1 ) then
|
|
#if defined __FFTW
|
|
call FFTW_INPLACE_DRV_1D( fw_plan( 2, ip), m, f( ii ), incx1, incx2 )
|
|
#elif defined __ACML
|
|
CALL ZFFT1MX(-1, 1.0_DP, .TRUE., m, ny, f(ii), incx1, incx2, f(ii), incx1, incx2, fw_table(1, 2, ip), INFO)
|
|
#elif defined __FFTW3
|
|
call dfftw_execute_dft( fw_plan( 2, ip), f( ii: ), f( ii: ) )
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
call dcft (0, f ( ii ), incx1, incx2, f ( ii ), incx1, incx2, ny, m, &
|
|
-isign, 1.0_DP, fw_table ( 1, 2, ip ), ltabl, work( 1 ), lwork)
|
|
#else
|
|
call errore(' cfft3ds ',' no scalar fft driver specified ', 1)
|
|
#endif
|
|
endif
|
|
enddo
|
|
|
|
!
|
|
! i - direction ...
|
|
!
|
|
|
|
incx1 = 1; incx2 = ldx; m = 1
|
|
|
|
do k = 1, nz
|
|
do j = 1, ny
|
|
jj = j + ( k - 1 ) * ldy
|
|
ii = 1 + ldx * ( jj - 1 )
|
|
if ( do_fft_x( jj ) == 1 ) then
|
|
#if defined __FFTW
|
|
call FFTW_INPLACE_DRV_1D( fw_plan( 1, ip), m, f( ii ), incx1, incx2 )
|
|
#elif defined __ACML
|
|
CALL ZFFT1MX(-1, 1.0_DP, .TRUE., m, nx, f(ii), incx1, incx2, f(ii), incx1, incx2, fw_table(1, 1, ip), INFO)
|
|
#elif defined __FFTW3
|
|
call dfftw_execute_dft( fw_plan( 1, ip), f( ii: ), f( ii: ) )
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
call dcft (0, f ( ii ), incx1, incx2, f ( ii ), incx1, incx2, nx, m, &
|
|
-isign, 1.0_DP, fw_table ( 1, 1, ip ), ltabl, work( 1 ), lwork)
|
|
#else
|
|
call errore(' cfft3ds ',' no scalar fft driver specified ', 1)
|
|
#endif
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
call DSCAL (2 * ldx * ldy * nz, 1.0_DP/(nx * ny * nz), f(1), 1)
|
|
|
|
END IF
|
|
RETURN
|
|
END SUBROUTINE cfft3ds
|
|
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!
|
|
!
|
|
! 3D parallel FFT on sub-grids
|
|
!
|
|
!
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
SUBROUTINE cft_b ( f, nx, ny, nz, ldx, ldy, ldz, imin3, imax3, sgn )
|
|
|
|
! driver routine for 3d complex fft's on box grid, parallel case
|
|
! fft along xy is done only on planes that correspond to dense grid
|
|
! planes on the current processor, i.e. planes with imin3 <= nz <= imax3
|
|
! implemented for essl, fftw, scsl, complib, only for sgn=1 (f(R) => f(G))
|
|
! (beware: here the "essl" convention for the sign of the fft is used!)
|
|
!
|
|
implicit none
|
|
integer nx,ny,nz,ldx,ldy,ldz,imin3,imax3,sgn
|
|
complex(8) :: f(:)
|
|
|
|
integer isign, naux, ibid, nplanes, nstart, k
|
|
real(DP) :: tscale
|
|
|
|
integer :: ip, i
|
|
integer, save :: icurrent = 1
|
|
integer, save :: dims( 4, ndims ) = -1
|
|
|
|
#if defined __FFTW || __FFTW3
|
|
|
|
C_POINTER, save :: bw_planz( ndims ) = 0
|
|
C_POINTER, save :: bw_planxy( ndims ) = 0
|
|
|
|
#elif defined __ACML
|
|
|
|
INTEGER, PARAMETER :: ltabl = 3 * nfftx + 100
|
|
INTEGER :: INFO
|
|
|
|
COMPLEX (DP), save :: aux3( ltabl, ndims )
|
|
COMPLEX (DP), save :: aux2( ltabl, ndims )
|
|
COMPLEX (DP), save :: aux1( ltabl, ndims )
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
|
|
INTEGER, PARAMETER :: ltabl = 20000 + 3 * nfftx
|
|
real(8), save :: aux3( ltabl, ndims )
|
|
real(8), save :: aux2( ltabl, ndims )
|
|
real(8), save :: aux1( ltabl, ndims )
|
|
|
|
#elif defined __SCSL
|
|
|
|
INTEGER, PARAMETER :: ltabl = 2 * nfftx + 256
|
|
real(8), save :: bw_coeffz( ltabl, ndims )
|
|
real(8), save :: bw_coeffy( ltabl, ndims )
|
|
real(8), save :: bw_coeffx( ltabl, ndims )
|
|
REAL (DP) :: DUMMY
|
|
INTEGER, SAVE :: isys(0:1) = (/ 1, 1 /)
|
|
|
|
#endif
|
|
|
|
isign = -sgn
|
|
tscale = 1.0_DP
|
|
|
|
if ( isign > 0 ) then
|
|
call errore('cft_b','not implemented',isign)
|
|
end if
|
|
!
|
|
! 2d fft on xy planes - only needed planes are transformed
|
|
! note that all others are left in an unusable state
|
|
!
|
|
nplanes = imax3 - imin3 + 1
|
|
nstart = ( imin3 - 1 ) * ldx * ldy + 1
|
|
|
|
!
|
|
! Here initialize table only if necessary
|
|
!
|
|
|
|
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. ( nplanes == dims(4,i) ) ) THEN
|
|
ip = i
|
|
EXIT
|
|
END IF
|
|
|
|
END DO
|
|
|
|
IF( ip == -1 ) THEN
|
|
|
|
! no table exist for these parameters
|
|
! initialize a new one
|
|
|
|
#if defined __FFTW
|
|
|
|
if ( bw_planz(icurrent) /= 0 ) &
|
|
call DESTROY_PLAN_1D( bw_planz(icurrent) )
|
|
call CREATE_PLAN_1D( bw_planz(icurrent), nz, 1 )
|
|
|
|
if ( bw_planxy(icurrent) /= 0 ) &
|
|
call DESTROY_PLAN_2D( bw_planxy(icurrent) )
|
|
call CREATE_PLAN_2D( bw_planxy(icurrent), nx, ny, 1 )
|
|
!
|
|
#elif defined __ACML
|
|
|
|
if( nz /= dims(3,icurrent) ) then
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., ldx*ldy, nz, f(1), ldx*ldy, 1, f(1), ldx*ldy, 1, aux3(1, icurrent), INFO)
|
|
end if
|
|
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., ldy*nplanes, nx, f(1), 1, ldx, f(1), 1, ldx, aux1(1, icurrent), INFO)
|
|
|
|
if( ny /= dims(2,icurrent) ) then
|
|
CALL ZFFT1MX(0, 1.0_DP, .TRUE., ldx, ny, f(1), ldx, 1, f(1), ldx, 1, aux2(1, icurrent), INFO)
|
|
end if
|
|
|
|
|
|
#elif defined __FFTW3
|
|
|
|
if ( bw_planz(icurrent) /= 0 ) &
|
|
call dfftw_destroy_plan(bw_planz(icurrent))
|
|
call dfftw_plan_many_dft( bw_planz(icurrent), 1, nz, ldx*ldy, &
|
|
f(1:), (/SIZE(f)/), ldx*ldy, 1, f(1:), (/SIZE(f)/), ldx*ldy, 1, &
|
|
1, FFTW_ESTIMATE )
|
|
|
|
if ( bw_planxy(icurrent) /= 0 ) &
|
|
call dfftw_destroy_plan(bw_planxy(icurrent))
|
|
call dfftw_plan_many_dft( bw_planxy(icurrent), 2, (/nx, ny/), nplanes,&
|
|
f(nstart:), (/ldx, ldy/), 1, ldx*ldy, f(nstart:), (/ldx, ldy/), &
|
|
1, ldx*ldy, 1, FFTW_ESTIMATE )
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
|
|
if( nz /= dims(3,icurrent) ) then
|
|
call dcft( 1, f(1), ldx*ldy, 1, f(1), ldx*ldy, 1, nz, ldx*ldy, &
|
|
isign, tscale, aux3(1,icurrent), ltabl, work(1), lwork)
|
|
end if
|
|
call dcft( 1, f(1), 1, ldx, f(1), 1, ldx, nx, ldy*nplanes, isign, &
|
|
tscale, aux1(1,icurrent), ltabl, work(1), lwork)
|
|
if( ny /= dims(2,icurrent) ) then
|
|
call dcft( 1, f(1), ldx, 1, f(1), ldx, 1, ny, ldx, isign, &
|
|
tscale, aux2(1,icurrent), ltabl, work(1), lwork)
|
|
end if
|
|
|
|
#elif defined __SCSL
|
|
|
|
CALL ZZFFT (0, nz, 0.0_DP, DUMMY, 1, bw_coeffz(1, icurrent), &
|
|
work(1), isys)
|
|
CALL ZZFFT (0, ny, 0.0_DP, DUMMY, 1, bw_coeffy(1, icurrent), &
|
|
work(1), isys)
|
|
CALL ZZFFT (0, nx, 0.0_DP, DUMMY, 1, bw_coeffx(1, icurrent), &
|
|
work(1), isys)
|
|
|
|
#else
|
|
|
|
CALL errore(' cft_b ',' no scalar fft driver specified ', 1)
|
|
|
|
#endif
|
|
|
|
dims(1,icurrent) = nx; dims(2,icurrent) = ny
|
|
dims(3,icurrent) = nz; dims(4,icurrent) = nplanes
|
|
ip = icurrent
|
|
icurrent = MOD( icurrent, ndims ) + 1
|
|
|
|
END IF
|
|
|
|
|
|
#if defined __FFTW
|
|
|
|
call FFTW_INPLACE_DRV_1D( bw_planz(ip), ldx*ldy, f(1), ldx*ldy, 1 )
|
|
call FFTW_INPLACE_DRV_2D( bw_planxy(ip), nplanes, f(nstart), 1, ldx*ldy )
|
|
|
|
#elif defined __ACML
|
|
|
|
! fft in the z-direction...
|
|
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., ldx*ldy, nz, f(1), ldx*ldy, 1, f(1), ldx*ldy, 1, aux3(1, ip), INFO)
|
|
|
|
! x-direction
|
|
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., ldy*nplanes, nx, f(nstart), 1, ldx, f(nstart), 1, ldx, aux1(1, ip), INFO)
|
|
|
|
! y-direction
|
|
|
|
DO K = imin3, imax3
|
|
nstart = ( k - 1 ) * ldx * ldy + 1
|
|
CALL ZFFT1MX(1, 1.0_DP, .TRUE., ldx, ny, f(nstart), ldx, 1, f(nstart), ldx, 1, aux2(1, ip), INFO)
|
|
END DO
|
|
|
|
#elif defined __FFTW3
|
|
|
|
call dfftw_execute_dft(bw_planz(ip), f(1:), f(1:))
|
|
call dfftw_execute_dft(bw_planxy(ip), f(nstart:), f(nstart:))
|
|
|
|
#elif defined __ESSL || defined __LINUX_ESSL
|
|
|
|
! fft in the z-direction...
|
|
|
|
call dcft( 0, f(1), ldx*ldy, 1, f(1), ldx*ldy, 1, nz, ldx*ldy, isign, &
|
|
tscale, aux3(1,ip), ltabl, work(1), lwork)
|
|
|
|
! x-direction
|
|
|
|
call dcft( 0, f(nstart), 1, ldx, f(nstart), 1, ldx, nx, ldy*nplanes, &
|
|
isign, tscale, aux1(1,ip), ltabl, work(1), lwork)
|
|
|
|
! y-direction
|
|
|
|
DO K = imin3, imax3
|
|
nstart = ( k - 1 ) * ldx * ldy + 1
|
|
call dcft( 0, f(nstart), ldx, 1, f(nstart), ldx, 1, ny, ldx, isign, &
|
|
tscale, aux2(1,ip), ltabl, work(1), lwork)
|
|
END DO
|
|
|
|
#elif defined __SCSL
|
|
|
|
CALL ZZFFTMR (1, nz, ldx*ldy, tscale, f(1), ldx*ldy, f(1), &
|
|
ldx*ldy, bw_coeffz(1, ip), work(1), isys)
|
|
CALL ZZFFTM (1, nx, ldy*nplanes, tscale, f(nstart), ldx, &
|
|
f(nstart), ldx, bw_coeffx(1, ip), work(1), isys)
|
|
DO k = imin3, imax3
|
|
nstart = ( k - 1 ) * ldx * ldy + 1
|
|
CALL ZZFFTMR (1, ny, ldx, tscale, f(nstart), ldx, f(nstart), &
|
|
ldx, bw_coeffy(1, ip), work(1), isys)
|
|
|
|
END DO
|
|
|
|
#endif
|
|
RETURN
|
|
END SUBROUTINE cft_b
|
|
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
!
|
|
!
|
|
! FFT support Functions/Subroutines
|
|
!
|
|
!
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
!
|
|
|
|
!
|
|
integer function good_fft_dimension (n)
|
|
!
|
|
! Determines the optimal maximum dimensions of fft arrays
|
|
! Useful on some machines to avoid memory conflicts
|
|
!
|
|
USE kinds, only : DP
|
|
IMPLICIT NONE
|
|
INTEGER :: n, nx
|
|
REAL(DP) :: log2n
|
|
!
|
|
! this is the default: max dimension = fft dimension
|
|
nx = n
|
|
!
|
|
#if defined(__ESSL) || defined(__LINUX_ESSL)
|
|
log2n = LOG ( dble (n) ) / LOG ( 2.0_DP )
|
|
! log2n is the logarithm of n in base 2
|
|
IF ( ABS (NINT(log2n) - log2n) < 1.0d-8 ) nx = n + 1
|
|
! if n is a power of 2 (log2n is integer) increase dimension by 1
|
|
#elif defined(__SX6)
|
|
!
|
|
if (mod (n, 2) ==0) nx = n + 1
|
|
! for nec vector machines: if n is even increase dimension by 1
|
|
#endif
|
|
!
|
|
good_fft_dimension = nx
|
|
return
|
|
end function good_fft_dimension
|
|
|
|
|
|
!=----------------------------------------------------------------------=!
|
|
|
|
function allowed (nr)
|
|
|
|
|
|
! find if the fft dimension is a good one
|
|
! a "bad one" is either not implemented (as on IBM with ESSL)
|
|
! or implemented but with awful performances (most other cases)
|
|
|
|
USE kinds
|
|
|
|
implicit none
|
|
integer :: nr
|
|
|
|
logical :: allowed
|
|
integer :: pwr (5)
|
|
integer :: mr, i, fac, p, maxpwr
|
|
integer :: factors( 5 ) = (/ 2, 3, 5, 7, 11 /)
|
|
|
|
! find the factors of the fft dimension
|
|
|
|
mr = nr
|
|
pwr = 0
|
|
factors_loop: do i = 1, 5
|
|
fac = factors (i)
|
|
maxpwr = NINT ( LOG( DBLE (mr) ) / LOG( DBLE (fac) ) ) + 1
|
|
do p = 1, maxpwr
|
|
if ( mr == 1 ) EXIT factors_loop
|
|
if ( MOD (mr, fac) == 0 ) then
|
|
mr = mr / fac
|
|
pwr (i) = pwr (i) + 1
|
|
endif
|
|
enddo
|
|
end do factors_loop
|
|
|
|
IF ( nr /= ( mr * 2**pwr (1) * 3**pwr (2) * 5**pwr (3) * 7**pwr (4) * 11**pwr (5) ) ) &
|
|
CALL errore (' allowed ', ' what ?!? ', 1 )
|
|
|
|
if ( mr /= 1 ) then
|
|
|
|
! fft dimension contains factors > 11 : no good in any case
|
|
|
|
allowed = .false.
|
|
|
|
else
|
|
|
|
#if defined __ESSL || defined __LINUX_ESSL
|
|
|
|
! IBM machines with essl libraries
|
|
|
|
allowed = ( pwr(1) >= 1 ) .and. ( pwr(2) <= 2 ) .and. ( pwr(3) <= 1 ) .and. &
|
|
( pwr(4) <= 1 ) .and. ( pwr(5) <= 1 ) .and. &
|
|
( ( (pwr(2) == 0 ) .and. ( pwr(3) + pwr(4) + pwr(5) ) <= 2 ) .or. &
|
|
( (pwr(2) /= 0 ) .and. ( pwr(3) + pwr(4) + pwr(5) ) <= 1 ) )
|
|
#else
|
|
|
|
! fftw and all other cases: no factors 7 and 11
|
|
|
|
allowed = ( ( pwr(4) == 0 ) .and. ( pwr(5) == 0 ) )
|
|
|
|
#endif
|
|
|
|
endif
|
|
|
|
return
|
|
end function allowed
|
|
|
|
!=----------------------------------------------------------------------=!
|
|
|
|
INTEGER FUNCTION good_fft_order( nr, np )
|
|
|
|
!
|
|
! This function find a "good" fft order value grather or equal to "nr"
|
|
!
|
|
! nr (input) tentative order n of a fft
|
|
!
|
|
! np (optional input) if present restrict the search of the order
|
|
! in the ensamble of multiples of np
|
|
!
|
|
! Output: the same if n is a good number
|
|
! the closest higher number that is good
|
|
! an fft order is not good if not implemented (as on IBM with ESSL)
|
|
! or implemented but with awful performances (most other cases)
|
|
!
|
|
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: nr
|
|
INTEGER, OPTIONAL, INTENT(IN) :: np
|
|
INTEGER :: new
|
|
|
|
new = nr
|
|
IF( PRESENT( np ) ) THEN
|
|
DO WHILE( ( ( .NOT. allowed( new ) ) .OR. ( MOD( new, np ) /= 0 ) ) .AND. ( new <= nfftx ) )
|
|
new = new + 1
|
|
END DO
|
|
ELSE
|
|
DO WHILE( ( .NOT. allowed( new ) ) .AND. ( new <= nfftx ) )
|
|
new = new + 1
|
|
END DO
|
|
END IF
|
|
|
|
IF( new > nfftx ) &
|
|
CALL errore( ' good_fft_order ', ' fft order too large ', new )
|
|
|
|
good_fft_order = new
|
|
|
|
RETURN
|
|
END FUNCTION good_fft_order
|
|
|
|
|
|
!=----------------------------------------------------------------------=!
|
|
END MODULE fft_scalar
|
|
!=----------------------------------------------------------------------=!
|