TABLE OF CONTENTS

ABINIT/m_primcell_ddb_info [ Modules ]

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NAME

 m_primcell_ddb_info

FUNCTION

 Module for container object passing cell information to SC phonon calculation in abinit
 Container type is defined, and destruction

COPYRIGHT

 Copyright (C) 1999-2024 ABINIT group (MJV)
 This file is distributed under the terms of the
 GNU General Public Licence, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

SOURCE

20 #if defined HAVE_CONFIG_H
21 #include "config.h"
22 #endif
23 
24 #include "abi_common.h"
25 
26 
27 module m_primcell_ddb_info
28 
29  use defs_basis
30  use m_abicore
31  use m_errors
32 
33  use m_io_tools, only : open_file
34 
35  implicit none
36 
37 type primcell_ddb_info
38 ! scalars
39   integer :: brav,mpert,msym,natom,nrpt,nsym,ntypat
40   integer :: dipdip
41   real(dp) :: ucvol
42 
43 ! arrays
44   integer , allocatable :: indsym(:,:,:) ! indsym(4,nsym,natom)=label given by subroutine symatm
45   integer , allocatable :: symrec(:,:,:) ! (3,3,nsym) recip space symops
46   integer , allocatable :: symrel(:,:,:) ! (3,3,nsym) real  space symops
47   integer , allocatable :: typat(:)      ! typat(natom)=integer label of each type of atom (1,2,...)
48 
49   real(dp), allocatable :: acell(:)      ! acell(3)
50   real(dp), allocatable :: amu(:)        ! amu(ntypat)=mass of the atoms (atomic mass unit)
51   real(dp), allocatable :: dielt(:,:)    ! dielt(3,3)=dielectric tensor
52   real(dp), allocatable :: dyewq0(:,:,:) ! dyewq0(3,3,natom)=Ewald part of the dynamical matrix, at q=0
53   real(dp), allocatable :: gmet(:,:)     ! gmet(3,3)
54   real(dp), allocatable :: gprim(:,:)    ! gprim(3,3)
55   real(dp), allocatable :: rcan(:,:)     ! rcan(3,natom)=atomic position in canonical coordinates
56   real(dp), allocatable :: rmet(:,:)     ! rmet(3,3)
57   real(dp), allocatable :: rprim(:,:)    ! rprim(3,3)=dimensionless primitive translations in real space
58   real(dp), allocatable :: rpt(:,:)      ! rpt(3,nrpt)=canonical coordinates of the R points in the unit cell
59   real(dp), allocatable :: trans(:,:)    ! trans(3,natom)=atomic translations : xred = rcan + trans
60   real(dp), allocatable :: wghatm(:,:,:) ! wghatm(natom,natom,nrpt)=weights assoc to a pair of atoms + R vector
61   real(dp), allocatable :: xred(:,:)     ! xred(3,natom)= relative coords of atoms in unit cell (dimensionless)
62   real(dp), allocatable :: zeff(:,:,:)   ! zeff(3,3,natom)=effective charge on each atom
63 
64 end type primcell_ddb_info
65 
66 ! Now the subroutines in the module
67 contains

m_primcell_ddb_info/destroy_primcell_ddb_info [ Functions ]

[ Top ] [ m_primcell_ddb_info ] [ Functions ]

NAME

 destroy_primcell_ddb_info

FUNCTION

  deallocate stuoff in primcell_ddb_info

COPYRIGHT

 Copyright (C) 1999-2024 ABINIT group (MJV)
 This file is distributed under the terms of the
 GNU General Public Licence, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

OUTPUT

NOTES

SOURCE

437 subroutine destroy_primcell_ddb_info (pcell)
438 
439  use defs_basis
440 
441 !Arguments ------------------------------------
442  type(primcell_ddb_info), intent(inout) :: pcell
443 
444 ! *************************************************************************
445   if (allocated(pcell%indsym))  then
446     ABI_FREE(pcell%indsym)
447   end if
448   if (allocated(pcell%symrec))  then
449     ABI_FREE(pcell%symrec)
450   end if
451   if (allocated(pcell%symrel))  then
452     ABI_FREE(pcell%symrel)
453   end if
454   if (allocated(pcell%typat ))  then
455     ABI_FREE(pcell%typat)
456   end if
457   if (allocated(pcell%acell ))  then
458     ABI_FREE(pcell%acell)
459   end if
460   if (allocated(pcell%amu   ))  then
461     ABI_FREE(pcell%amu)
462   end if
463   if (allocated(pcell%dielt ))  then
464     ABI_FREE(pcell%dielt)
465   end if
466   if (allocated(pcell%dyewq0))  then
467     ABI_FREE(pcell%dyewq0)
468   end if
469   if (allocated(pcell%gmet  ))  then
470     ABI_FREE(pcell%gmet)
471   end if
472   if (allocated(pcell%gprim ))  then
473     ABI_FREE(pcell%gprim)
474   end if
475   if (allocated(pcell%rcan  ))  then
476     ABI_FREE(pcell%rcan)
477   end if
478   if (allocated(pcell%rmet  ))  then
479     ABI_FREE(pcell%rmet)
480   end if
481   if (allocated(pcell%rprim ))  then
482     ABI_FREE(pcell%rprim)
483   end if
484   if (allocated(pcell%rpt   ))  then
485     ABI_FREE(pcell%rpt)
486   end if
487   if (allocated(pcell%trans ))  then
488     ABI_FREE(pcell%trans)
489   end if
490   if (allocated(pcell%wghatm))  then
491     ABI_FREE(pcell%wghatm)
492   end if
493   if (allocated(pcell%xred  ))  then
494     ABI_FREE(pcell%xred)
495   end if
496   if (allocated(pcell%zeff  ))  then
497     ABI_FREE(pcell%zeff)
498   end if
499 
500  end subroutine destroy_primcell_ddb_info
501 
502 end module m_primcell_ddb_info

m_primcell_ddb_info/init_primcell_ddb_info [ Functions ]

[ Top ] [ m_primcell_ddb_info ] [ Functions ]

NAME

 init_primcell_ddb_info

FUNCTION

  init and fill primcell_ddb_info

COPYRIGHT

 Copyright (C) 1999-2024 ABINIT group (MJV)
 This file is distributed under the terms of the
 GNU General Public Licence, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

OUTPUT

  pcell= structure to allocate and fill

NOTES

SOURCE

 93 subroutine init_primcell_ddb_info (pcell,brav,dipdip,mpert,msym,natom,nrpt,nsym,ntypat,ucvol,&
 94 &    indsym,symrec,symrel,typat,&
 95 &    acell,amu,dielt,dyewq0,gmet,gprim,rcan,rmet,rprim,rpt,trans,wghatm,xred,zeff)
 96 
 97  use defs_basis
 98 
 99 !Arguments ------------------------------------
100  type(primcell_ddb_info), intent(inout) :: pcell
101 
102  integer, intent(in) :: brav,mpert,msym,natom,nrpt,nsym,ntypat,dipdip
103  real(dp), intent(in) :: ucvol
104 
105  integer, intent(in) :: indsym(4,nsym,natom)
106  integer, intent(in) :: symrec(3,3,nsym)
107  integer, intent(in) :: symrel(3,3,nsym)
108  integer, intent(in) :: typat(natom)
109 
110  real(dp), intent(in) :: acell(3)
111  real(dp), intent(in) :: amu(ntypat)
112  real(dp), intent(in) :: dielt(3,3)
113  real(dp), intent(in) :: dyewq0(3,3,natom)
114  real(dp), intent(in) :: gmet(3,3)
115  real(dp), intent(in) :: gprim(3,3)
116  real(dp), intent(in) :: rcan(3,natom)
117  real(dp), intent(in) :: rmet(3,3)
118  real(dp), intent(in) :: rprim(3,3)
119  real(dp), intent(in) :: rpt(3,nrpt)
120  real(dp), intent(in) :: trans(3,natom)
121  real(dp), intent(in) :: wghatm(natom,natom,nrpt)
122  real(dp), intent(in) :: xred(3,natom)
123  real(dp), intent(in) :: zeff(3,3,natom)
124 
125 !Local variables-------------------------------
126 
127 ! *************************************************************************
128 
129 ! init dimensions
130   pcell%brav = brav
131   pcell%mpert = mpert
132   pcell%msym = msym
133   pcell%natom = natom
134   pcell%nrpt = nrpt
135   pcell%nsym = nsym
136   pcell%ntypat = ntypat
137 
138 ! init scalar reals
139   pcell%ucvol = ucvol
140 
141 ! allocate int
142   ABI_MALLOC(pcell%indsym,(4,nsym,natom))
143   ABI_MALLOC(pcell%symrec,(3,3,nsym))
144   ABI_MALLOC(pcell%symrel,(3,3,nsym))
145   ABI_MALLOC(pcell%typat,(natom))
146 
147 ! allocate real
148   ABI_MALLOC(pcell%acell,(3))
149   ABI_MALLOC(pcell%amu,(ntypat))
150   ABI_MALLOC(pcell%dielt,(3,3))
151   ABI_MALLOC(pcell%dyewq0,(3,3,natom))
152   ABI_MALLOC(pcell%gmet,(3,3))
153   ABI_MALLOC(pcell%gprim,(3,3))
154   ABI_MALLOC(pcell%rcan,(3,natom))
155   ABI_MALLOC(pcell%rmet,(3,3))
156   ABI_MALLOC(pcell%rprim,(3,3))
157   ABI_MALLOC(pcell%rpt,(3,nrpt))
158   ABI_MALLOC(pcell%trans,(3,natom))
159   ABI_MALLOC(pcell%wghatm,(natom,natom,nrpt))
160   ABI_MALLOC(pcell%xred,(3,natom))
161   ABI_MALLOC(pcell%zeff,(3,3,natom))
162 
163 ! init int
164   pcell%indsym = indsym
165   pcell%symrec = symrec
166   pcell%symrel = symrel
167   pcell%typat = typat
168   pcell%dipdip = dipdip
169 
170 ! init real
171   pcell%acell = acell
172   pcell%amu = amu
173   pcell%dielt = dielt
174   pcell%dyewq0 = dyewq0
175   pcell%gmet = gmet
176   pcell%gprim = gprim
177   pcell%rcan = rcan
178   pcell%rmet = rmet
179   pcell%rprim = rprim
180   pcell%rpt = rpt
181   pcell%trans = trans
182   pcell%wghatm = wghatm
183   pcell%xred = xred
184   pcell%zeff = zeff
185 
186  end subroutine init_primcell_ddb_info

m_primcell_ddb_info/read_primcell_ddb_info [ Functions ]

[ Top ] [ m_primcell_ddb_info ] [ Functions ]

NAME

 read_primcell_ddb_info

FUNCTION

  read in and fill primcell_ddb_info from the file name given in input

COPYRIGHT

 Copyright (C) 1999-2024 ABINIT group (MJV)
 This file is distributed under the terms of the
 GNU General Public Licence, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  filename= name of file to read in

OUTPUT

  t_primcell_ddb_info= structure to allocate and fill

NOTES

SOURCE

213 subroutine read_primcell_ddb_info (filename,pcell)
214 
215  use defs_basis
216 
217 !Arguments ------------------------------------
218  character(len=*), intent(in) :: filename
219  type(primcell_ddb_info), intent(inout) :: pcell
220 
221 !Local variables-------------------------------
222  integer :: unit
223  character(len=500) :: msg
224  character(len=13):: buffer
225 
226 ! *************************************************************************
227 
228   if (open_file(filename,msg,newunit=unit) /= 0) then
229     ABI_ERROR(msg)
230   end if
231 
232 ! read in dimensions
233   read(unit,'(a,I6)') buffer, pcell%brav
234   read(unit,'(a,I6)') buffer, pcell%dipdip
235   read(unit,'(a,I6)') buffer, pcell%mpert
236   read(unit,'(a,I6)') buffer, pcell%msym
237   read(unit,'(a,I6)') buffer, pcell%natom
238   read(unit,'(a,I6)') buffer, pcell%nrpt
239   read(unit,'(a,I6)') buffer, pcell%nsym
240   read(unit,'(a,I6)') buffer, pcell%ntypat
241 
242 ! read in scalar reals
243   read(unit,'(a,E20.10)') buffer, pcell%ucvol
244 
245 ! allocate int
246   ABI_MALLOC(pcell%indsym,(4,pcell%nsym,pcell%natom))
247   ABI_MALLOC(pcell%symrec,(3,3,pcell%nsym))
248   ABI_MALLOC(pcell%symrel,(3,3,pcell%nsym))
249   ABI_MALLOC(pcell%typat,(pcell%natom))
250 
251 ! allocate real
252   ABI_MALLOC(pcell%acell,(3))
253   ABI_MALLOC(pcell%amu,(pcell%ntypat))
254   ABI_MALLOC(pcell%dielt,(3,3))
255   ABI_MALLOC(pcell%dyewq0,(3,3,pcell%natom))
256   ABI_MALLOC(pcell%gmet,(3,3))
257   ABI_MALLOC(pcell%gprim,(3,3))
258   ABI_MALLOC(pcell%rcan,(3,pcell%natom))
259   ABI_MALLOC(pcell%rmet,(3,3))
260   ABI_MALLOC(pcell%rprim,(3,3))
261   ABI_MALLOC(pcell%rpt,(3,pcell%nrpt))
262   ABI_MALLOC(pcell%trans,(3,pcell%natom))
263   ABI_MALLOC(pcell%wghatm,(pcell%natom,pcell%natom,pcell%nrpt))
264   ABI_MALLOC(pcell%xred,(3,pcell%natom))
265   ABI_MALLOC(pcell%zeff,(3,3,pcell%natom))
266 
267 ! read in int
268   read(unit,'(a)')
269   read(unit,'(8I6)') pcell%indsym
270   read(unit,'(a)')
271   read(unit,'(8I6)') pcell%symrec
272   read(unit,'(a)')
273   read(unit,'(8I6)') pcell%symrel
274   read(unit,'(a)')
275   read(unit,'(8I6)') pcell%typat
276 
277 ! read in real
278   read(unit,'(a)')
279   read(unit,'(3E20.10)') pcell%acell
280   read(unit,'(a)')
281   read(unit,'(3E20.10)') pcell%amu
282   read(unit,'(a)')
283   read(unit,'(3E20.10)') pcell%dielt
284   read(unit,'(a)')
285   read(unit,'(3E20.10)') pcell%dyewq0
286   read(unit,'(a)')
287   read(unit,'(3E20.10)') pcell%gmet
288   read(unit,'(a)')
289   read(unit,'(3E20.10)') pcell%gprim
290   read(unit,'(a)')
291   read(unit,'(3E20.10)') pcell%rcan
292   read(unit,'(a)')
293   read(unit,'(3E20.10)') pcell%rmet
294   read(unit,'(a)')
295   read(unit,'(3E20.10)') pcell%rprim
296   read(unit,'(a)')
297   read(unit,'(3E20.10)') pcell%rpt
298   read(unit,'(a)')
299   read(unit,'(3E20.10)') pcell%trans
300   read(unit,'(a)')
301   read(unit,'(3E20.10)') pcell%wghatm
302   read(unit,'(a)')
303   read(unit,'(3E20.10)') pcell%xred
304   read(unit,'(a)')
305   read(unit,'(3E20.10)') pcell%zeff
306 
307   close(unit)
308 
309  end subroutine read_primcell_ddb_info

m_primcell_ddb_info/write_primcell_ddb_info [ Functions ]

[ Top ] [ m_primcell_ddb_info ] [ Functions ]

NAME

 write_primcell_ddb_info

FUNCTION

  write out primcell_ddb_info to the file name given in input

COPYRIGHT

 Copyright (C) 1999-2024 ABINIT group (MJV)
 This file is distributed under the terms of the
 GNU General Public Licence, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  filename= name of file to read in
  t_primcell_ddb_info= structure to allocate and fill

OUTPUT

   writes to file

NOTES

SOURCE

338 subroutine write_primcell_ddb_info (filename,pcell)
339 
340  use defs_basis
341 
342 !Arguments ------------------------------------
343 
344  character(len=*), intent(in) :: filename
345  type(primcell_ddb_info), intent(in) :: pcell
346 
347 !Local variables-------------------------------
348  integer :: unit
349  character(len=500) :: msg
350 
351 ! *************************************************************************
352 
353   if (open_file(filename,msg,newunit=unit, form="formatted",status="unknown") /= 0) then
354     ABI_ERROR(msg)
355   end if
356 
357 ! read out dimensions
358   write(unit,'(a,I6)') 'pcell%brav   ', pcell%brav
359   write(unit,'(a,I6)') 'pcell%dipdip ', pcell%dipdip
360   write(unit,'(a,I6)') 'pcell%mpert  ', pcell%mpert
361   write(unit,'(a,I6)') 'pcell%msym   ', pcell%msym
362   write(unit,'(a,I6)') 'pcell%natom  ', pcell%natom
363   write(unit,'(a,I6)') 'pcell%nrpt   ', pcell%nrpt
364   write(unit,'(a,I6)') 'pcell%nsym   ', pcell%nsym
365   write(unit,'(a,I6)') 'pcell%ntypat ', pcell%ntypat
366 
367 ! write out scalar reals
368   write(unit,'(a,E20.10)') 'pcell%ucvol  ', pcell%ucvol
369 
370 ! write out int
371   write(unit,'(a)') 'pcell%indsym'
372   write(unit,'(8I6)') pcell%indsym
373   write(unit,'(a)') 'pcell%symrec'
374   write(unit,'(8I6)') pcell%symrec
375   write(unit,'(a)') 'pcell%symrel'
376   write(unit,'(8I6)') pcell%symrel
377   write(unit,'(a)') 'pcell%typat'
378   write(unit,'(8I6)') pcell%typat
379 
380 ! write out real
381   write(unit,'(a)') 'pcell%acell'
382   write(unit,'(3E20.10)') pcell%acell
383   write(unit,'(a)') 'pcell%amu'
384   write(unit,'(3E20.10)') pcell%amu
385   write(unit,'(a)') 'pcell%dielt'
386   write(unit,'(3E20.10)') pcell%dielt
387   write(unit,'(a)') 'pcell%dyewq0'
388   write(unit,'(3E20.10)') pcell%dyewq0
389   write(unit,'(a)') 'pcell%gmet'
390   write(unit,'(3E20.10)') pcell%gmet
391   write(unit,'(a)') 'pcell%gprim'
392   write(unit,'(3E20.10)') pcell%gprim
393   write(unit,'(a)') 'pcell%rcan'
394   write(unit,'(3E20.10)') pcell%rcan
395   write(unit,'(a)') 'pcell%rmet'
396   write(unit,'(3E20.10)') pcell%rmet
397   write(unit,'(a)') 'pcell%rprim'
398   write(unit,'(3E20.10)') pcell%rprim
399   write(unit,'(a)') 'pcell%rpt'
400   write(unit,'(3E20.10)') pcell%rpt
401   write(unit,'(a)') 'pcell%trans'
402   write(unit,'(3E20.10)') pcell%trans
403   write(unit,'(a)') 'pcell%wghatm'
404   write(unit,'(3E20.10)') pcell%wghatm
405   write(unit,'(a)') 'pcell%xred'
406   write(unit,'(3E20.10)') pcell%xred
407   write(unit,'(a)') 'pcell%zeff'
408   write(unit,'(3E20.10)') pcell%zeff
409 
410   close(unit)
411 
412  end subroutine write_primcell_ddb_info