mirror of https://gitlab.com/QEF/q-e.git
113 lines
3.4 KiB
Fortran
113 lines
3.4 KiB
Fortran
!
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! Copyright (C) 2001-2004 PWSCF 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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#include "f_defs.h"
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!
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!
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!----------------------------------------------------------------------------
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SUBROUTINE cft3s( f, n1, n2, n3, nx1, nx2, nx3, sign )
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!----------------------------------------------------------------------------
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!
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! ... sign = +-1 : parallel 3d fft for rho and for the potential
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! ... sign = +-2 : parallel 3d fft for wavefunctions
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!
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! ... sign = + : G-space to R-space, output = \sum_G f(G)exp(+iG*R)
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! ... fft along z using pencils (cft_1z)
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! ... transpose across nodes (fft_scatter)
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! ... and reorder
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! ... fft along y (using planes) and x (cft_2xy)
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! ... sign = - : R-space to G-space, output = \int_R f(R)exp(-iG*R)/Omega
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! ... fft along x and y(using planes) (cft_2xy)
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! ... transpose across nodes (fft_scatter)
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! ... and reorder
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! ... fft along z using pencils (cft_1z)
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!
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! ... The array "planes" signals whether a fft is needed along y :
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! ... planes(i)=0 : column f(i,*,*) empty , don't do fft along y
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! ... planes(i)=1 : column f(i,*,*) filled, fft along y needed
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! ... "empty" = no active components are present in f(i,*,*)
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! ... after (sign>0) or before (sign<0) the fft on z direction
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!
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! ... Note that if sign=+/-1 (fft on rho and pot.) all fft's are needed
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! ... and all planes(i) are set to 1
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!
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USE fft_base, ONLY : dffts
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USE kinds, ONLY : DP
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USE fft_parallel, ONLY : tg_cft3s
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USE fft_scalar, ONLY : cfft3ds, cfft3d ! common scalar fft driver
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: n1, n2, n3, nx1, nx2, nx3, sign
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#if defined (__PARA) && !defined(__USE_3D_FFT)
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!
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COMPLEX(DP), INTENT(INOUT) :: f( dffts%nnr )
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!
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! ... call the general purpose parallel driver
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!
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CALL tg_cft3s( f, dffts, sign )
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!
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#else
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!
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! ... serial case
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!
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COMPLEX(DP), INTENT(INOUT) :: f(nx1*nx2*nx3)
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!
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!
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CALL start_clock( 'cft3s' )
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!
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! ... sign = +-1 : complete 3d fft (for rho and for the potential)
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!
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IF ( sign == 1 ) THEN
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!
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CALL cfft3d( f, n1, n2, n3, nx1, nx2, nx3, 1 )
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!
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ELSE IF ( sign == -1 ) THEN
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!
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CALL cfft3d( f, n1, n2, n3, nx1, nx2, nx3, -1 )
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!
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! ... sign = +-2 : if available, call the "short" fft (for psi's)
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!
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ELSE IF ( sign == 2 ) THEN
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!
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#if (defined __ESSL || defined __LINUX_ESSL || defined __FFTW || defined __FFTW3 || defined __ACML ) && !defined(__USE_3D_FFT)
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!
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CALL cfft3ds( f, n1, n2, n3, nx1, nx2, nx3, 1, dffts%isind, dffts%iplw )
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!
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#else
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!
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CALL cfft3d( f, n1, n2, n3, nx1, nx2, nx3, 1 )
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!
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#endif
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!
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ELSE IF ( sign == -2 ) THEN
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!
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#if (defined __ESSL || defined __LINUX_ESSL || defined __FFTW || defined __FFTW3 || defined __ACML ) && !defined(__USE_3D_FFT)
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!
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CALL cfft3ds( f, n1, n2, n3, nx1, nx2, nx3, -1, dffts%isind, dffts%iplw )
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!
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#else
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!
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CALL cfft3d( f, n1, n2, n3, nx1, nx2, nx3, -1 )
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!
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#endif
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!
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ELSE
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!
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CALL errore( 'cft3', 'what should i do?', 1 )
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!
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END IF
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!
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CALL stop_clock ('cft3s')
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!
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#endif
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!
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RETURN
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!
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END SUBROUTINE cft3s
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