TABLE OF CONTENTS

ABINIT/m_FFTHyb [ Modules ]

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NAME

  m_FFTHyb

FUNCTION

  Almost useless. Just uses for FFT time evolution
  of number of electrons

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

NOTES

SOURCE

23 #define FFTHyb_FORWARD   1
24 #define FFTHyb_BACKWARD -1
25 #include "defs.h"
26 MODULE m_FFTHyb
27 USE m_global
28 
29 IMPLICIT NONE

ABINIT/m_FFTHyb/FFTHyb_destroy [ Functions ]

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NAME

  FFTHyb_destroy

FUNCTION

  destroy every thing

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=FFT

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

398 SUBROUTINE FFTHyb_destroy(this)
399 
400 !Arguments ------------------------------------
401   TYPE(FFTHyb), INTENT(INOUT) :: this
402 
403   FREEIF(this%bit_rev)
404   FREEIF(this%data_inout)
405   this%set = .FALSE.
406 END SUBROUTINE FFTHyb_destroy

ABINIT/m_FFTHyb/FFTHyb_getData [ Functions ]

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NAME

  FFTHyb_getData

FUNCTION

  get result

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=FFT

OUTPUT

  bound=number of frequencies
  array_out=output data
  freqs=output frequencies

SIDE EFFECTS

NOTES

SOURCE

340 SUBROUTINE FFTHyb_getData(this, bound, array_out, freqs)
341 
342 !Arguments ------------------------------------
343   TYPE(FFTHyb), INTENT(IN) :: this
344   INTEGER         ,               INTENT(OUT) :: bound
345   DOUBLE PRECISION, DIMENSION(:), INTENT(OUT) :: array_out
346   DOUBLE PRECISION, DIMENSION(:), OPTIONAL, INTENT(OUT) :: freqs
347 !Local variables ------------------------------
348   INTEGER :: i
349   INTEGER :: size_out
350   DOUBLE PRECISION :: re
351   DOUBLE PRECISION :: im
352 
353   size_out = SIZE(array_out)
354 !  IF ( SIZE(array_out) .NE. this%size/2 ) &
355 !    CALL WARNALL("FFTHyb_getData : size_in != size")
356   array_out = 0.d0
357   bound = MIN(this%size/2, size_out)
358   DO i=1, bound
359     re = REAL(this%data_inout(this%bit_rev(i-1)))
360     im = AIMAG(this%data_inout(this%bit_rev(i-1)))
361     array_out(i) = SQRT(re*re + im*im)
362   END DO
363   IF ( PRESENT( freqs ) .AND. bound .LE. SIZE(freqs)) THEN
364     DO i=1, bound
365         freqs(i) = DBLE(i-1)/this%Ts 
366     END DO
367 !  ELSE IF ( PRESENT( freqs ) .AND. bound .GT. SIZE(freqs) ) THEN
368 !    CALL WARNALL("FFHyb_getData : freqs does is too small")
369   END IF
370   
371 END SUBROUTINE FFTHyb_getData

ABINIT/m_FFTHyb/FFTHyb_init [ Functions ]

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NAME

  FFTHyb_init

FUNCTION

  Initialize ...

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=FFT
  n=Number of point (should be power of 2)
  samples_sec=number of samples per sec

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

 97 SUBROUTINE FFTHyb_init(this,n,samples_sec)
 98 
 99 !Arguments ------------------------------------
100   TYPE(FFTHyb), INTENT(INOUT) :: this
101   INTEGER     , INTENT(IN   ) :: n
102   DOUBLE PRECISION, INTENT(IN   ) :: samples_sec
103 !Local variables ------------------------------
104   INTEGER :: i
105   INTEGER :: inv_bit
106   INTEGER :: total_size
107 
108   ! Check n is a power of 2
109   IF ( n .LT. 2 .OR. IAND(n,n-1) .NE. 0 ) THEN
110     CALL WARNALL("FFTHyb_init : array size is not a power of 2 -> auto fix")
111     i = 1
112     DO WHILE ( i .LT. n )
113       i = ISHFT( i, 1 )
114     END DO
115     total_size = ISHFT(i, -1)
116   ELSE
117     total_size = n
118   END IF
119   
120   this%size = total_size
121   this%Ts = DBLE(total_size) / samples_sec
122   this%fs = 1.d0 / DBLE(total_size)
123 
124   FREEIF(this%data_inout)
125   MALLOC(this%data_inout,(0:total_size-1))
126   this%data_inout(0:total_size-1) = CMPLX(0.d0,0.d0,8)
127   FREEIF(this%bit_rev)
128   MALLOC(this%bit_rev,(0:total_size-1))
129   this%bit_rev = 0
130 
131   DO i = 1, total_size-1
132     inv_bit = FFTHyb_mirror(i,total_size)
133     this%bit_rev(inv_bit) = i 
134   END DO
135 
136   this%set = .TRUE.
137 
138 END SUBROUTINE FFTHyb_init

ABINIT/m_FFTHyb/FFTHyb_mirror [ Functions ]

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NAME

  FFTHyb_mirror

FUNCTION

  mirror bits of an integer

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  i=bits
  n=integer

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

166 INTEGER FUNCTION FFTHyb_mirror(i,n)
167 
168 !Arguments ------------------------------------
169   INTEGER, INTENT(IN ) :: i
170   INTEGER, INTENT(IN ) :: n
171 !Local variable -------------------------------
172   INTEGER              :: icp
173   INTEGER              :: ncp
174 
175   icp = i
176   ncp = n
177 
178   FFTHyb_mirror = 0
179 
180   DO WHILE( ncp .GT. 1 )
181     FFTHyb_mirror = IOR(ISHFT(FFTHyb_mirror,1) , IAND(icp,1))
182     icp = ISHFT(icp,-1)
183     ncp = ISHFT(ncp,-1)
184   END DO
185 
186 END FUNCTION FFTHyb_mirror

ABINIT/m_FFTHyb/FFTHyb_run [ Functions ]

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NAME

  FFTHyb_run

FUNCTION

  perform FFT

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=FFT
  dir=direction FFTHyb_FORWARD or FFTHyb_BACKWARD

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

258 SUBROUTINE FFTHyb_run(this, dir)
259 
260 !Arguments ------------------------------------
261   TYPE(FFTHyb), INTENT(INOUT) :: this
262   INTEGER     , INTENT(IN   ) :: dir
263 !Local variables ------------------------------
264   INTEGER :: imax
265   INTEGER :: istep
266   INTEGER :: i
267   INTEGER :: m
268   INTEGER :: j
269   DOUBLE PRECISION :: wtmp
270   DOUBLE PRECISION :: wr
271   DOUBLE PRECISION :: wpr
272   DOUBLE PRECISION :: wpi
273   DOUBLE PRECISION :: wi
274   DOUBLE PRECISION :: theta
275   DOUBLE PRECISION :: twoPi
276   COMPLEX(KIND=8) :: tc
277  
278   imax = 1;
279   istep = 2;
280   
281   twoPi = DBLE(dir)*2.d0*ACOS(-1.d0)
282  
283   DO WHILE ( imax .LT. this%size )
284     istep = ISHFT(imax,1)
285     theta = twoPi/DBLE(istep)
286     Wtmp  = SIN(0.5d0*theta)
287     wpr   = -2.d0*wtmp*wtmp
288     wpi   = SIN(theta)
289     wr    = 1.0d0
290     wi    = 0.d0
291     DO m = 0, imax-1
292       DO i = m, this%size-1, istep
293         j= i+imax
294         tc = CMPLX( wr* REAL (this%data_inout(this%bit_rev(j)))  &
295                    -wi* AIMAG(this%data_inout(this%bit_rev(j))), &
296                     wr* AIMAG(this%data_inout(this%bit_rev(j)))  &
297                    +wi* REAL (this%data_inout(this%bit_rev(j))), 8 )
298         this%data_inout(this%bit_rev(j)) = this%data_inout(this%bit_rev(i)) - tc
299         this%data_inout(this%bit_rev(i)) = this%data_inout(this%bit_rev(i)) + tc
300       END DO
301       wtmp = wr
302       wr   = wr*wpr - wi*wpi  +wr
303       wi   = wi*wpr + wtmp*wpi+wi
304     END DO
305     imax = istep
306   END DO
307   IF ( dir .EQ. FFTHyb_FORWARD ) &
308     this%data_inout = this%data_inout*this%fs
309 
310 END SUBROUTINE FFTHyb_run

ABINIT/m_FFTHyb/FFTHyb_setData [ Functions ]

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NAME

  FFTHyb_setData

FUNCTION

  set input data (in time)

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=FFThyb
  array_in=data in

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

214 SUBROUTINE FFTHyb_setData(this, array_in)
215 !Arguments ------------------------------------
216   TYPE(FFTHyb), INTENT(INOUT) :: this
217   DOUBLE PRECISION, DIMENSION(:), INTENT(IN) :: array_in
218   INTEGER :: size_in
219   INTEGER :: i
220 
221   size_in = SIZE(array_in)
222   this%data_inout = CMPLX(0.d0,0.d0,KIND=4)
223 !  IF ( size_in .NE. this%size ) &
224 !    CALL WARNALL("FFTHyb_setData : size_in != size")
225   
226   DO i = 0, MIN(this%size,size_in)-1
227     this%data_inout(i) = CMPLX(array_in(i+1), 0.d0,8)
228   END DO
229 
230 END SUBROUTINE FFTHyb_setData

m_FFTHyb/FFTHyb [ Types ]

[ Top ] [ m_FFTHyb ] [ Types ]

NAME

  FFTHyb

FUNCTION

  This structured datatype contains the necessary data

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

SOURCE

50 TYPE, PUBLIC :: FFTHyb
51   LOGICAL _PRIVATE :: set = .FALSE.
52   INTEGER          :: size
53   DOUBLE PRECISION _PRIVATE :: Ts
54   DOUBLE PRECISION _PRIVATE :: fs
55   INTEGER         , ALLOCATABLE, DIMENSION(:) _PRIVATE :: bit_rev   
56   COMPLEX(KIND=8) , ALLOCATABLE, DIMENSION(:) _PRIVATE :: data_inout
57 END TYPE FFTHyb