TABLE OF CONTENTS


ABINIT/m_intagm_img [ Modules ]

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NAME

 m_intagm_img

FUNCTION

 This module provides a generic interface that allows to
 initialize some of the geometry variables in the case of "images".
 Set up: acell, scalecart, rprim, angdeg, xred, xangst, xcart, vel
 These variables can be defined for a set of images of the cell.
 They also can be be defined along a path (in the configuration space).
 The path must be defined with its first and last points, but also
 with intermediate points.

COPYRIGHT

 Copyright (C) 2012-2018 ABINIT group (XG, MT)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  iimage=index of the current image
  jdtset=number of the dataset looked for
  lenstr=actual length of the input string
  nimage=number of images
  size1,size2, ...: size of array to be read (dp_data)
  string=character string containing 'tags' and data.
  token=character string for tagging the data to be read in input string
  typevarphys= variable type (for dimensionality purposes)

SIDE EFFECTS

  dp_data(size1,size2,...)=data to be read (double precision)
  tread_ok=flag to be set to 1 if the data have been found in input string

NOTES

 The routine is a generic interface calling subroutine according to the
 number of arguments of the variable to be read

PARENTS

      ingeo

CHILDREN

      intagm

SOURCE

49 #if defined HAVE_CONFIG_H
50 #include "config.h"
51 #endif
52 
53 #include "abi_common.h"
54 
55 MODULE m_intagm_img
56 
57  use defs_basis
58  use m_abicore
59  use m_errors
60 
61  use m_parser,    only : intagm
62 
63  implicit none
64 
65  private

m_intagm_img/ingeo_img_1D [ Functions ]

[ Top ] [ m_intagm_img ] [ Functions ]

NAME

  intagm_img_1D

FUNCTION

  Read input file variables according to images path definition (1D array)

INPUTS

PARENTS

CHILDREN

      intagm

SOURCE

 96 subroutine intagm_img_1D(dp_data,iimage,jdtset,lenstr,nimage,size1,string,token,tread_ok,typevarphys)
 97 
 98 
 99 !This section has been created automatically by the script Abilint (TD).
100 !Do not modify the following lines by hand.
101 #undef ABI_FUNC
102 #define ABI_FUNC 'intagm_img_1D'
103 !End of the abilint section
104 
105  implicit none
106 
107 !Arguments ------------------------------------
108 !scalars
109  integer,intent(in) :: iimage,jdtset,lenstr,nimage,size1
110  integer,intent(inout) :: tread_ok
111  real(dp),intent(inout) :: dp_data(size1)
112  character(len=*),intent(in) :: typevarphys
113  character(len=*),intent(in) :: token
114  character(len=*),intent(in) :: string
115 !arrays
116 
117 !Local variables-------------------------------
118 !scalars
119  integer :: iimage_after,iimage_before,marr,tread_after,tread_before,tread_current
120  real(dp) :: alpha
121  character(len=10) :: stringimage
122  character(len=3*len(token)+10) :: token_img
123 !arrays
124  integer, allocatable :: intarr(:)
125  real(dp),allocatable :: dprarr(:),dp_data_after(:),dp_data_before(:)
126 
127 ! *************************************************************************
128 
129 !Nothing to do in case of a single image
130  if (nimage<=1) return
131 
132  marr=size1
133  ABI_ALLOCATE(intarr,(marr))
134  ABI_ALLOCATE(dprarr,(marr))
135 
136 !First, try to read data for current image
137  tread_current=0
138  write(stringimage,'(i10)') iimage
139  token_img=trim(token)//'_'//trim(adjustl(stringimage))//'img'
140  call intagm(dprarr,intarr,jdtset,marr,size1,string(1:lenstr),&
141 &            token_img,tread_current,typevarphys)
142  if (tread_current==1)then
143    dp_data(1:size1)=dprarr(1:size1)
144    tread_ok=1
145  end if
146  if (tread_current==0.and.iimage==nimage) then
147 !  If the image is the last one, try to read data for last image (_lastimg)
148    token_img=trim(token)//'_lastimg'
149    call intagm(dprarr,intarr,jdtset,marr,size1,string(1:lenstr),&
150 &              token_img,tread_current,typevarphys)
151    if (tread_current==1)then
152      dp_data(1:size1)=dprarr(1:size1)
153      tread_ok=1
154    end if
155  end if
156 
157  if (tread_current==0) then
158 
159 !  The current image is not directly defined in the input string
160    ABI_ALLOCATE(dp_data_before,(size1))
161    ABI_ALLOCATE(dp_data_after,(size1))
162 
163 !  Find the nearest previous defined image
164    tread_before=0;iimage_before=iimage
165    do while (iimage_before>1.and.tread_before/=1)
166      iimage_before=iimage_before-1
167      write(stringimage,'(i10)') iimage_before
168      token_img=trim(token)//'_'//trim(adjustl(stringimage))//'img'
169      call intagm(dprarr,intarr,jdtset,marr,size1,string(1:lenstr),&
170 &                token_img,tread_before,typevarphys)
171      if (tread_before==1) dp_data_before(1:size1)=dprarr(1:size1)
172    end do
173    if (tread_before==0) then
174      iimage_before=1
175      dp_data_before(1:size1)=dp_data(1:size1)
176    end if
177 
178 !  Find the nearest following defined image
179    tread_after=0;iimage_after=iimage
180    do while (iimage_after<nimage.and.tread_after/=1)
181      iimage_after=iimage_after+1
182      write(stringimage,'(i10)') iimage_after
183      token_img=trim(token)//'_'//trim(adjustl(stringimage))//'img'
184      call intagm(dprarr,intarr,jdtset,marr,size1,string(1:lenstr),&
185 &                token_img,tread_after,typevarphys)
186      if (tread_after==1) dp_data_after(1:size1)=dprarr(1:size1)
187      if (tread_after==0.and.iimage_after==nimage) then
188        token_img=trim(token)//'_lastimg'
189        call intagm(dprarr,intarr,jdtset,marr,size1,string(1:lenstr),&
190 &                  token_img,tread_after,typevarphys)
191        if (tread_after==1) dp_data_after(1:size1)=dprarr(1:size1)
192      end if
193    end do
194    if (tread_after==0) then
195      iimage_after=nimage
196      dp_data_after(1:size1)=dp_data(1:size1)
197    end if
198 
199 !  Interpolate image data
200    if (tread_before==1.or.tread_after==1) then
201      alpha=real(iimage-iimage_before,dp)/real(iimage_after-iimage_before,dp)
202      dp_data(1:size1)=dp_data_before(1:size1) &
203 &                    +alpha*(dp_data_after(1:size1)-dp_data_before(1:size1))
204      tread_ok=1
205    end if
206 
207    ABI_DEALLOCATE(dp_data_before)
208    ABI_DEALLOCATE(dp_data_after)
209 
210  end if
211 
212  ABI_DEALLOCATE(intarr)
213  ABI_DEALLOCATE(dprarr)
214 
215 end subroutine intagm_img_1D

m_intagm_img/ingeo_img_2D [ Functions ]

[ Top ] [ m_intagm_img ] [ Functions ]

NAME

  intagm_img_2D

FUNCTION

  Read input file variables according to images path definition (2D array)

INPUTS

PARENTS

CHILDREN

      intagm

SOURCE

238 subroutine intagm_img_2D(dp_data,iimage,jdtset,lenstr,nimage,size1,size2,string,token,tread_ok,typevarphys)
239 
240 
241 !This section has been created automatically by the script Abilint (TD).
242 !Do not modify the following lines by hand.
243 #undef ABI_FUNC
244 #define ABI_FUNC 'intagm_img_2D'
245 !End of the abilint section
246 
247  implicit none
248 
249 !Arguments ------------------------------------
250 !scalars
251  integer,intent(in) :: iimage,jdtset,lenstr,nimage,size1,size2
252  integer,intent(inout) :: tread_ok
253  real(dp),intent(inout) :: dp_data(size1,size2)
254  character(len=*),intent(in) :: typevarphys
255  character(len=*),intent(in) :: token
256  character(len=*),intent(in) :: string
257 !arrays
258 
259 !Local variables-------------------------------
260 !scalars
261  integer :: iimage_after,iimage_before,marr,tread_after,tread_before,tread_current
262  real(dp) :: alpha
263  character(len=10) :: stringimage
264  character(len=3*len(token)+10) :: token_img
265 !arrays
266  integer, allocatable :: intarr(:)
267  real(dp),allocatable :: dprarr(:),dp_data_after(:,:),dp_data_before(:,:)
268 
269 ! *************************************************************************
270 
271 !Nothing to do in case of a single image
272  if (nimage<=1) return
273 
274  marr=size1*size2
275  ABI_ALLOCATE(intarr,(marr))
276  ABI_ALLOCATE(dprarr,(marr))
277 
278 !First, try to read data for current image
279  tread_current=0
280  write(stringimage,'(i10)') iimage
281  token_img=trim(token)//'_'//trim(adjustl(stringimage))//'img'
282  call intagm(dprarr,intarr,jdtset,marr,size1*size2,string(1:lenstr),&
283 &            token_img,tread_current,typevarphys)
284  if (tread_current==1)then
285    dp_data(1:size1,1:size2)=reshape( dprarr(1:size1*size2),(/size1,size2/) )
286    tread_ok=1
287  end if
288  if (tread_current==0.and.iimage==nimage) then
289 !  In the image is the last one, try to read data for last image (_lastimg)
290    token_img=trim(token)//'_lastimg'
291    call intagm(dprarr,intarr,jdtset,marr,size1*size2,string(1:lenstr),&
292 &              token_img,tread_current,typevarphys)
293    if (tread_current==1)then
294      dp_data(1:size1,1:size2)=reshape( dprarr(1:size1*size2),(/size1,size2/) )
295      tread_ok=1
296    end if
297  end if
298 
299  if (tread_current==0) then
300 
301 !  The current image is not directly defined in the input string
302    ABI_ALLOCATE(dp_data_before,(size1,size2))
303    ABI_ALLOCATE(dp_data_after,(size1,size2))
304 
305 !  Find the nearest previous defined image
306    tread_before=0;iimage_before=iimage
307    do while (iimage_before>1.and.tread_before/=1)
308      iimage_before=iimage_before-1
309      write(stringimage,'(i10)') iimage_before
310      token_img=trim(token)//'_'//trim(adjustl(stringimage))//'img'
311      call intagm(dprarr,intarr,jdtset,marr,size1*size2,string(1:lenstr),&
312 &                token_img,tread_before,typevarphys)
313      if (tread_before==1) &
314 &      dp_data_before(1:size1,1:size2)=reshape( dprarr(1:size1*size2),(/size1,size2/) )
315    end do
316    if (tread_before==0) then
317      iimage_before=1
318      dp_data_before(1:size1,1:size2)=dp_data(1:size1,1:size2)
319    end if
320 
321 !  Find the nearest following defined image
322    tread_after=0;iimage_after=iimage
323    do while (iimage_after<nimage.and.tread_after/=1)
324      iimage_after=iimage_after+1
325      write(stringimage,'(i10)') iimage_after
326      token_img=trim(token)//'_'//trim(adjustl(stringimage))//'img'
327      call intagm(dprarr,intarr,jdtset,marr,size1*size2,string(1:lenstr),&
328 &                token_img,tread_after,typevarphys)
329      if (tread_after==1) &
330 &      dp_data_after(1:size1,1:size2)=reshape( dprarr(1:size1*size2),(/size1,size2/) )
331      if (tread_after==0.and.iimage_after==nimage) then
332        token_img=trim(token)//'_lastimg'
333        call intagm(dprarr,intarr,jdtset,marr,size1*size2,string(1:lenstr),&
334 &                  token_img,tread_after,typevarphys)
335        if (tread_after==1) &
336 &        dp_data_after(1:size1,1:size2)=reshape( dprarr(1:size1*size2),(/size1,size2/) )
337      end if
338    end do
339    if (tread_after==0) then
340      iimage_after=nimage
341      dp_data_after(1:size1,1:size2)=dp_data(1:size1,1:size2)
342    end if
343 
344 !  Interpolate image data
345    if (tread_before==1.or.tread_after==1) then
346      alpha=real(iimage-iimage_before,dp)/real(iimage_after-iimage_before,dp)
347      dp_data(1:size1,1:size2)=dp_data_before(1:size1,1:size2) &
348 &       +alpha*(dp_data_after(1:size1,1:size2)-dp_data_before(1:size1,1:size2))
349      tread_ok=1
350    end if
351 
352    ABI_DEALLOCATE(dp_data_before)
353    ABI_DEALLOCATE(dp_data_after)
354 
355  end if
356 
357  ABI_DEALLOCATE(intarr)
358  ABI_DEALLOCATE(dprarr)
359 
360 end subroutine intagm_img_2D