TABLE OF CONTENTS

ABINIT/m_abi2big [ Modules ]

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NAME

  m_abi2big

FUNCTION

  Module to copy objects from ABINIT to BigDFT and viceversa.

COPYRIGHT

  Copyright (C) 2012-2024 ABINIT group (TR,DC,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 .

SOURCE

16 #if defined HAVE_CONFIG_H
17 #include "config.h"
18 #endif
19 
20 #include "abi_common.h"
21 
22 module m_abi2big
23 
24  use defs_basis
25  use defs_wvltypes
26  use m_errors
27  use m_xmpi
28 
29  use m_geometry,      only : mkrdim, xcart2xred, xred2xcart
30 
31  implicit none
32 
33  private
34 
35  public :: wvl_vtrial_abi2big
36  !to copy vtrial to wvl_den%rhov and viceversa.
37 
38  public :: wvl_rho_abi2big
39  !to copy a density from ABINIT to BigDFT or viceversa
40 
41  public :: wvl_vhartr_abi2big
42  ! to copy V_hartree from ABINIT to BigDFT and viceversa
43 
44  public :: wvl_vxc_abi2big
45  ! to copy Vxc from ABINIT to BigDFT and viceversa
46 
47  public :: wvl_occ_abi2big
48  ! to copy occupations from/to ABINIT to/from BigDFT
49 
50  public :: wvl_eigen_abi2big
51  ! to copy eigenvalues from/to ABINIT to/from BigDFT
52 
53  public :: wvl_occopt_abi2big
54  ! maps occupation method in ABINIT and BigDFT
55 
56  public :: wvl_rhov_abi2big
57  !generic routine to copy a density or potential from/to
58  !ABINIT to/from BigDFT.
59  interface wvl_rhov_abi2big
60    module procedure wvl_rhov_abi2big_2D_4D
61    module procedure wvl_rhov_abi2big_1D_4D
62    module procedure wvl_rhov_abi2big_2D_2D
63    module procedure wvl_rhov_abi2big_1D_2D
64    module procedure wvl_rhov_abi2big_2D_1D
65    module procedure wvl_rhov_abi2big_1D_1D
66  end interface wvl_rhov_abi2big
67 
68  logical,parameter :: hmem=.false. !high memory
69 !!  Set hmem=.false. if memory is limited. It will copy element by element.
70 !!  If  hmem=.true. all elements are copied at once.
71 
72  public :: wvl_setngfft
73 
74  public :: wvl_setBoxGeometry
75 
76 contains

ABINIT/wvl_setBoxGeometry [ Functions ]

[ Top ] [ Functions ]

NAME

 wvl_setBoxGeometry

FUNCTION

 When wavelets are used, the box definition needs to be changed.
 The box size is recomputed knowing some psp information such as
 the radius for coarse and fine grid. Then, the atoms are translated
 to be included in the new box. Finally the FFT grid is computed using
 the fine wavelet mesh and a buffer characteristic of used wavelets plus
 a buffer used to be multiple of 2, 3 or 5.

INPUTS

  psps <type(pseudopotential_type)>=variables related to pseudopotentials
  radii= the radii for each type of atoms, giving the fine and the coarse grid.

OUTPUT

  rprimd(3,3)=dimensional primitive translations in real space (bohr)

SIDE EFFECTS

  wvl <type(wvl_internal_type)>=internal variables used by wavelets, describing
                             the box are set.
  xred(3,natom)=reduced dimensionless atomic coordinates

SOURCE

1218 subroutine wvl_setBoxGeometry(prtvol, radii, rprimd, xred, wvl, wvl_crmult, wvl_frmult)
1219 
1220 #if defined HAVE_BIGDFT
1221  use BigDFT_API, only: system_size,nullify_locreg_descriptors
1222 #endif
1223  implicit none
1224 
1225 !Arguments ------------------------------------
1226 !scalars
1227  integer,intent(in) :: prtvol
1228  real(dp), intent(in) :: wvl_crmult, wvl_frmult
1229  type(wvl_internal_type), intent(inout) :: wvl
1230 !arrays
1231  real(dp),intent(in) :: radii(:,:)
1232  real(dp),intent(inout) :: rprimd(3,3),xred(:,:)
1233 
1234 !Local variables-------------------------------
1235 #if defined HAVE_BIGDFT
1236 !scalars
1237  integer :: ii
1238  logical,parameter :: OCLconv=.false.
1239  character(len=500) :: message
1240 !arrays
1241  real(dp) :: rprim(3,3),acell(3)
1242  real(dp),allocatable :: xcart(:,:)
1243 #endif
1244 
1245 ! *********************************************************************
1246 
1247 #if defined HAVE_BIGDFT
1248  if (prtvol == 0) then
1249    write(message, '(a,a,a,a)' ) ch10,&
1250 &   ' wvl_setBoxGeometry : Changing the box for wavelets computation.'
1251    call wrtout(std_out,message,'COLL')
1252  end if
1253 
1254 !Store xcart for each atom
1255  ABI_MALLOC(xcart,(3, wvl%atoms%astruct%nat))
1256  call xred2xcart(wvl%atoms%astruct%nat, rprimd, xcart, xred)
1257 
1258  call nullify_locreg_descriptors(wvl%Glr)
1259  call system_size(wvl%atoms, xcart, radii, wvl_crmult, &
1260 & wvl_frmult, wvl%h(1), wvl%h(2), wvl%h(3), OCLconv, wvl%Glr, wvl%shift)
1261 
1262  acell(:) = wvl%atoms%astruct%cell_dim(:)
1263 
1264  if (prtvol == 0) then
1265    write(message, '(a,3F12.6)' ) &
1266 &   '  | acell is now:         ', acell
1267    call wrtout(std_out,message,'COLL')
1268    write(message, '(a,2I5,a,a,2I5,a,a,2I5)' ) &
1269 &   '  | nfl1, nfu1:           ', wvl%Glr%d%nfl1, wvl%Glr%d%nfu1, ch10, &
1270 &   '  | nfl2, nfu2:           ', wvl%Glr%d%nfl2, wvl%Glr%d%nfu2, ch10, &
1271 &   '  | nfl3, nfu3:           ', wvl%Glr%d%nfl3, wvl%Glr%d%nfu3
1272    call wrtout(std_out,message,'COLL')
1273  end if
1274 
1275 !Change the metric to orthogonal one
1276  rprim(:, :) = real(0., dp)
1277  do ii = 1, 3, 1
1278    rprim(ii,ii) = real(1., dp)
1279  end do
1280  call mkrdim(acell, rprim, rprimd)
1281 
1282 !Save shifted atom positions into xred
1283  call xcart2xred(wvl%atoms%astruct%nat, rprimd, xcart, xred)
1284  ABI_FREE(xcart)
1285 
1286  if (prtvol == 0) then
1287    write(message, '(a,3I12)' ) &
1288 &   '  | box size for datas:   ', wvl%Glr%d%n1i, wvl%Glr%d%n2i, wvl%Glr%d%n3i
1289    call wrtout(std_out,message,'COLL')
1290    write(message, '(a,3I12)' ) &
1291 &   '  | box size for wavelets:', wvl%Glr%d%n1, wvl%Glr%d%n2, wvl%Glr%d%n3
1292    call wrtout(std_out,message,'COLL')
1293  end if
1294 
1295 #else
1296  BIGDFT_NOTENABLED_ERROR()
1297  if (.false.) write(std_out,*)  prtvol,wvl_crmult,wvl_frmult,wvl%h(1),&
1298 & radii(1,1),rprimd(1,1),xred(1,1)
1299 #endif
1300 
1301 end subroutine wvl_setBoxGeometry

ABINIT/wvl_setngfft [ Functions ]

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NAME

 wvl_setngfft

FUNCTION

 When wavelets are used, the FFT grid is used to store potentials and
 density. The size of the grid takes into account the two resolution in wavelet
 description and also the distribution over processor in the parallel case.

 The FFT grid is not in strict terms an FFT grid but rather a real space grid.
 Its dimensions are not directly compatible with FFTs. This is not relevant
 when using the wavelet part of the code and in the Poisson solver the arrays
 are extended to match FFT dimensions internally. But for other parts of the
 code, this must be taken into account.

 see doc/variables/vargs.html#ngfft for details about ngfft

SIDE EFFECTS

  mpi_enreg=information about MPI parallelization (description of the
            density and potentials scatterring is allocated and updated).
  dtset <type(dataset_type)>=the FFT grid is changed.

SOURCE

1122 subroutine wvl_setngfft(me_wvl, mgfft, nfft, ngfft, nproc_wvl, n1i, n2i, n3i,n3d)
1123 
1124  implicit none
1125 
1126 !Arguments ------------------------------------
1127 !scalars
1128  integer, intent(inout) :: mgfft, nfft
1129  integer, intent(in)  :: n1i, n2i, n3i,n3d, nproc_wvl, me_wvl
1130 !arrays
1131  integer, intent(inout) :: ngfft(18)
1132 
1133 !Local variables-------------------------------
1134 !scalars
1135 #if defined HAVE_BIGDFT
1136  character(len=500) :: message
1137 #endif
1138 
1139 ! *************************************************************************
1140 
1141 #if defined HAVE_BIGDFT
1142  write(message, '(a,a,a,a)' ) ch10,&
1143 & ' wvl_setngfft : Changing the FFT grid definition.'
1144  call wrtout(std_out,message,'COLL')
1145 
1146 !Change nfft and ngfft
1147 !Now ngfft will use the density definition (since the potential size
1148 !is always smaller than the density one). ????
1149  ngfft(1) = n1i
1150  ngfft(2) = n2i
1151  ngfft(3) = n3i
1152 
1153  nfft = n1i*n2i*n3d
1154 !Set up fft array dimensions ngfft(4,5,6) to avoid cache conflicts
1155 !Code paste from getng()
1156  ngfft(4) = 2 * (ngfft(1) / 2) + 1
1157  ngfft(5) = 2 * (ngfft(2) / 2) + 1
1158  ngfft(6) = ngfft(3)
1159  if (nproc_wvl == 0) then
1160    ngfft(9)  = 0    ! paral_fft
1161    ngfft(10) = 1    ! nproc_fft
1162    ngfft(11) = 0    ! me_fft
1163    ngfft(12) = 0    ! n2proc
1164    ngfft(13) = 0    ! n3proc
1165  else
1166    ngfft(9)  = 1    ! paral_fft
1167    ngfft(10) = nproc_wvl
1168    ngfft(11) = me_wvl
1169    ngfft(12) = ngfft(2)
1170    ngfft(13) = n3d
1171  end if
1172 
1173  write(message, '(a,3I12)' ) &
1174 & '  | ngfft(1:3) is now:    ', ngfft(1:3)
1175  call wrtout(std_out,message,'COLL')
1176  write(message, '(a,3I12)' ) &
1177 & '  | ngfft(4:6) is now:    ', ngfft(4:6)
1178  call wrtout(std_out,message,'COLL')
1179 
1180 !Set mgfft
1181  mgfft= max(ngfft(1), ngfft(2), ngfft(3))
1182 
1183 #else
1184  BIGDFT_NOTENABLED_ERROR()
1185  if (.false.) write(std_out,*) mgfft,nfft,n1i,n2i,n3i,n3d,nproc_wvl,me_wvl,ngfft(1)
1186 #endif
1187 
1188 end subroutine wvl_setngfft

m_abi2big/wvl_eigen_abi2big [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_eigen_abi2big

FUNCTION

  Copies eigenvalues in ABINIT to BigDFT objects and viceversa.

INPUTS

  opt= 1) copy from ABINIT to BigDFT
       2) copy from BigDFT to ABINIT
  nsppol= number of spin polarization

OUTPUT

SIDE EFFECTS

 occ is copied to wfs%ks%orbs%occup, or viceversa, depending on "opt" (see above).

SOURCE

478 subroutine wvl_eigen_abi2big(mband,nkpt,nsppol,eigen,opt,wvl_wfs)
479 
480  implicit none
481 
482 !Arguments ------------------------------------
483  integer , intent(in)  :: mband,nkpt,nsppol,opt
484  real(dp) , intent(inout)  :: eigen(mband*nkpt*nsppol)
485  type(wvl_wf_type), intent(inout) :: wvl_wfs
486 
487 !Local variables-------------------------------
488 #if defined HAVE_BIGDFT
489  integer :: ii,norb,norbd,norbu
490  character(len=100) :: message
491 #endif
492 
493 ! *************************************************************************
494 
495  DBG_ENTER("COLL")
496 
497 #if defined HAVE_BIGDFT
498 !PENDING: I am not sure this will work for nsppol==2
499 !check also the parallel case.
500 
501  norbu=wvl_wfs%ks%orbs%norbu
502  norbd=wvl_wfs%ks%orbs%norbd
503  norb =wvl_wfs%ks%orbs%norb
504  if(opt==1) then !ABINIT -> BIGDFT
505    if (nsppol == 1) then
506     wvl_wfs%ks%orbs%eval=eigen
507    else
508      wvl_wfs%ks%orbs%eval(1:norbu)=eigen(1:norbu)
509      wvl_wfs%ks%orbs%eval(norbu + 1:norb)= &
510 &       eigen(mband + 1:mband + norbd)
511    end if
512  elseif(opt==2) then !BigDFT -> ABINIT
513    if (nsppol == 1) then
514      do ii=1,norb
515        eigen(ii)=wvl_wfs%ks%orbs%eval(ii)
516      end do
517    else
518      eigen(1:norbu) = wvl_wfs%ks%orbs%eval(1:norbu)
519      eigen(mband + 1:mband + norbd) = &
520 &     wvl_wfs%ks%orbs%eval(norbu + 1:norb)
521    end if
522  else
523    message='wvl_eigen_abi2big: wrong option'
524    ABI_BUG(message)
525  end if
526 
527 #else
528  BIGDFT_NOTENABLED_ERROR()
529  if (.false.) write(std_out,*) mband,nkpt,nsppol,opt,eigen(1),wvl_wfs%ks
530 #endif
531 
532  DBG_EXIT("COLL")
533 
534 end subroutine wvl_eigen_abi2big

m_abi2big/wvl_occ_abi2big [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_occ_abi2big

FUNCTION

  Copies occupations in ABINIT to BigDFT objects and viceversa.

INPUTS

  opt= 1) copy from ABINIT to BigDFT
       2) copy from BigDFT to ABINIT
  nsppol= number of spin polarization

OUTPUT

SIDE EFFECTS

 occ is copied to wfs%ks%orbs%occup, or viceversa, depending on "opt" (see above).

SOURCE

398 subroutine wvl_occ_abi2big(mband,nkpt,nsppol,occ,opt,wvl_wfs)
399 
400  implicit none
401 
402 !Arguments ------------------------------------
403  integer , intent(in)  :: mband,nkpt,nsppol,opt
404  real(dp) , intent(inout)  :: occ(mband*nkpt*nsppol)
405  type(wvl_wf_type), intent(inout) :: wvl_wfs
406 
407 !Local variables-------------------------------
408 #if defined HAVE_BIGDFT
409  integer :: norb,norbd,norbu,ii
410  character(len=100) :: message
411 #endif
412 
413 ! *************************************************************************
414 
415  DBG_ENTER("COLL")
416 
417 #if defined HAVE_BIGDFT
418 !PENDING: I am not sure this will work for nsppol==2
419 !check also the parallel case.
420 
421  norbu=wvl_wfs%ks%orbs%norbu
422  norbd=wvl_wfs%ks%orbs%norbd
423  norb =wvl_wfs%ks%orbs%norb
424  if(opt==1) then !ABINIT -> BIGDFT
425    if (nsppol == 1) then
426     do ii=1,norb
427       wvl_wfs%ks%orbs%occup(ii)=occ(ii)
428     end do
429    else
430      wvl_wfs%ks%orbs%occup(1:norbu)=occ(1:norbu)
431      wvl_wfs%ks%orbs%occup(norbu + 1:norb)= &
432 &       occ(mband + 1:mband + norbd)
433    end if
434  elseif(opt==2) then !BigDFT -> ABINIT
435    if (nsppol == 1) then
436      do ii=1,norb
437        occ=wvl_wfs%ks%orbs%occup
438      end do
439    else
440      occ(1:norbu) = wvl_wfs%ks%orbs%occup(1:norbu)
441      occ(mband + 1:mband + norbd) = &
442 &     wvl_wfs%ks%orbs%occup(norbu + 1:norb)
443    end if
444  else
445    message='wvl_occ_abi2big: wrong option'
446    ABI_BUG(message)
447  end if
448 
449 #else
450  BIGDFT_NOTENABLED_ERROR()
451  if (.false.) write(std_out,*) mband,nkpt,nsppol,opt,occ(1),wvl_wfs%ks
452 #endif
453 
454  DBG_EXIT("COLL")
455 
456 end subroutine wvl_occ_abi2big

m_abi2big/wvl_occopt_abi2big [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_occopt_abi2big

FUNCTION

  Copies occopt in ABINIT to BigDFT objects and viceversa.

INPUTS

  opt= 1) copy from ABINIT to BigDFT
       2) copy from BigDFT to ABINIT

OUTPUT

SIDE EFFECTS

NOTES

 Several smearing schemes do not exists in both codes such
 as the SMEARING_DIST_ERF in BigDFT.

SOURCE

558 subroutine wvl_occopt_abi2big(occopt_abi,occopt_big,opt)
559 
560 #if defined HAVE_BIGDFT
561  use BigDFT_API, only : &
562 &  SMEARING_DIST_FERMI, SMEARING_DIST_COLD1, SMEARING_DIST_COLD2,&
563 &  SMEARING_DIST_METPX
564 #endif
565  implicit none
566 
567 !Arguments ------------------------------------
568  integer , intent(inout)  :: occopt_abi,occopt_big
569  integer , intent(in)     :: opt
570 
571 !Local variables-------------------------------
572 #if defined HAVE_BIGDFT
573  character(len=500) :: message
574 #endif
575 
576 ! *************************************************************************
577 
578  DBG_ENTER("COLL")
579 
580 #if defined HAVE_BIGDFT
581 
582  if(opt==1) then !ABINIT -> BIGDFT
583    if(occopt_abi==3) then
584      occopt_big=SMEARING_DIST_FERMI
585    elseif(occopt_abi==4) then
586      occopt_big=SMEARING_DIST_COLD1
587    elseif(occopt_abi==5) then
588      occopt_big=SMEARING_DIST_COLD2
589    elseif(occopt_abi==6) then
590      occopt_big=SMEARING_DIST_METPX
591    else
592      write(message,'(4a)') ch10,&
593 &     ' wvl_occopt_abi2big: occopt does not have a corresponding option in BigDFT.',ch10,&
594 &     ' Action: change the value of occopt to a number between 3 and 6'
595      ABI_ERROR(message)
596    end if
597  elseif(opt==2) then !BigDFT -> ABINIT
598    if(occopt_big==SMEARING_DIST_FERMI) then
599      occopt_abi=3
600    elseif(occopt_big==SMEARING_DIST_COLD1) then
601      occopt_abi=4
602    elseif(occopt_big==SMEARING_DIST_COLD2) then
603      occopt_abi=5
604    elseif(occopt_big==SMEARING_DIST_METPX) then
605      occopt_abi=6
606    else
607 !    One should never get here.
608      write(message,'(4a)') ch10,&
609 &     ' wvl_occopt_abi2big: occopt in BigDFT does not have a corresponding option in ABINIT.',ch10,&
610 &     ' Action: contact the ABINIT group'
611      ABI_ERROR(message)
612    end if
613  else
614    message='wvl_occopt_abi2big: wrong option'
615    ABI_BUG(message)
616  end if
617 
618 #else
619  BIGDFT_NOTENABLED_ERROR()
620  if (.false.) write(std_out,*) occopt_abi,occopt_big,opt
621 #endif
622 
623  DBG_EXIT("COLL")
624 
625 end subroutine wvl_occopt_abi2big

m_abi2big/wvl_rho_abi2big [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_rho_abi2big

FUNCTION

  Copies the density from ABINIT to BigDFT, or viceversa.

INPUTS

  opt= 1) copy from ABINIT to BigDFT
       2) copy from BigDFT to ABINIT
  rhor(nfft,nspden)= trial potential (ABINIT array)
  wvl_den= density-potential BigDFT object

OUTPUT

SIDE EFFECTS

 Density copied from ABINIT to BigDFT or viceversa.
 It verifies that (or sets) wvl_den%rhov_is= ELECTRONIC_DENSITY.

NOTES

 It uses the generic routine wvl_rhov_abi2big.

SOURCE

185 subroutine wvl_rho_abi2big(opt,rhor,wvl_den)
186 
187 #if defined HAVE_BIGDFT
188   use BigDFT_API, only : ELECTRONIC_DENSITY
189 #endif
190  implicit none
191 
192 !Arguments ------------------------------------
193  integer , intent(in)  :: opt
194  real(dp) , intent(inout)  :: rhor(:,:)
195  type(wvl_denspot_type), intent(inout) :: wvl_den
196 
197 !Local variables-------------------------------
198 #if defined HAVE_BIGDFT
199  character(len=100) :: message
200 #endif
201 
202 ! *************************************************************************
203 
204  DBG_ENTER("COLL")
205 
206 #if defined HAVE_BIGDFT
207 ! write(message,'(2a)') ch10,'wvl_rho_abi2big: but why are you copying me :..o('
208 ! call wrtout(std_out,message,'COLL')
209 
210  if(opt==1) then !ABINIT -> BIGDFT
211 
212    call wvl_rhov_abi2big(opt,rhor,wvl_den%denspot%rhov)
213    wvl_den%denspot%rhov_is = ELECTRONIC_DENSITY
214 
215  elseif(opt==2) then !BigDFT -> ABINIT
216 
217    if(wvl_den%denspot%rhov_is .ne. ELECTRONIC_DENSITY) then
218      message='wvl_rho_abi2big: rhov should contain the ELECTRONIC_DENSITY'
219      ABI_BUG(message)
220    end if
221    call wvl_rhov_abi2big(opt,rhor,wvl_den%denspot%rhov)
222 
223  else
224    message='wvl_rho_abi2big: wrong option'
225    ABI_BUG(message)
226  end if
227 
228 #else
229  BIGDFT_NOTENABLED_ERROR()
230  if (.false.) write(std_out,*)  opt,rhor(1,1),wvl_den%symObj
231 #endif
232 
233  DBG_EXIT("COLL")
234 
235 end subroutine wvl_rho_abi2big

m_abi2big/wvl_rhov_abi2big_1D_1D [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_rhov_abi2big_1D_1D

FUNCTION

  Copies a density/potential from ABINIT to BigDFT or viceversa.
  Target : ABINIT 2D arrays (without spin), BigDFT 1D arrays (with or without spin)

INPUTS

  opt= 1: copy from ABINIT to BigDFT, 2: copy from BigDFT to ABINIT
  rhov_abi(:) = density/potential array in ABINIT
  rhov_big(:) = density/potential array in BigDFT
  [shift] = shift to be applied in rhov_abi array (parallelism)

OUTPUT

SIDE EFFECTS

  At output rhov_abi is copied to rhov_abinit, or viceversa

SOURCE

917 subroutine wvl_rhov_abi2big_1D_1D(opt,rhov_abi,rhov_big,shift)
918 
919  implicit none
920 
921 !Arguments ------------------------------------
922  integer,intent(in) :: opt
923  integer,intent(in),optional :: shift
924  real(dp) :: rhov_abi(:),rhov_big(:)
925 
926 !Local variables-------------------------------
927 #if defined HAVE_BIGDFT
928  integer :: nfft_abi,nfft_big,shift_
929 #endif
930 
931 ! *************************************************************************
932 
933 #if defined HAVE_BIGDFT
934  nfft_abi=size(rhov_abi) ; nfft_big=size(rhov_big)
935  shift_=0;if (present(shift)) shift_=shift
936  call wvl_rhov_abi2big_gen(nfft_abi,nfft_big,1,opt,rhov_abi,rhov_big,shift_)
937 #else
938  BIGDFT_NOTENABLED_ERROR()
939  if (.false. .and. present(shift)) write(std_out,*)  opt,rhov_abi(1),rhov_big(1)
940 #endif
941 
942 end subroutine wvl_rhov_abi2big_1D_1D

m_abi2big/wvl_rhov_abi2big_1D_2D [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_rhov_abi2big_1D_2D

FUNCTION

  Copies a density/potential from ABINIT to BigDFT or viceversa.
  Target : ABINIT 1D arrays (without spin), BigDFT 2D arrays (with spin)

INPUTS

  opt= 1: copy from ABINIT to BigDFT, 2: copy from BigDFT to ABINIT
  rhov_abi(:)   = density/potential array in ABINIT
  rhov_big(:,:) = density/potential array in BigDFT
  [shift] = shift to be applied in rhov_abi array (parallelism)

OUTPUT

SIDE EFFECTS

  At output rhov_abi is copied to rhov_abinit, or viceversa

SOURCE

813 subroutine wvl_rhov_abi2big_1D_2D(opt,rhov_abi,rhov_big,shift)
814 
815  implicit none
816 
817 !Arguments ------------------------------------
818  integer,intent(in) :: opt
819  integer,intent(in),optional :: shift
820  real(dp) :: rhov_abi(:),rhov_big(:,:)
821 
822 !Local variables-------------------------------
823 #if defined HAVE_BIGDFT
824  integer :: nfft_abi,nfft_big,shift_
825  character(len=100) :: message
826 #endif
827 
828 ! *************************************************************************
829 
830 #if defined HAVE_BIGDFT
831  if (size(rhov_big,2)/=1) then
832    message='wvl_rhov_abi2big: ABINIT and BigDFT objects do not have the same nspden'
833    ABI_BUG(message)
834  end if
835  nfft_abi=size(rhov_abi) ; nfft_big=size(rhov_big)
836  shift_=0;if (present(shift)) shift_=shift
837  call wvl_rhov_abi2big_gen(nfft_abi,nfft_big,1,opt,rhov_abi,rhov_big,shift_)
838 #else
839  BIGDFT_NOTENABLED_ERROR()
840  if (.false. .and. present(shift)) write(std_out,*)  opt,rhov_abi(1),rhov_big(1,1)
841 #endif
842 
843 end subroutine wvl_rhov_abi2big_1D_2D

m_abi2big/wvl_rhov_abi2big_1D_4D [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_rhov_abi2big_1D_4D

FUNCTION

  Copies a density/potential from ABINIT to BigDFT or viceversa.
  Target : ABINIT 1D arrays (without spin), BigDFT 4D arrays (with spin)

INPUTS

  opt= 1: copy from ABINIT to BigDFT, 2: copy from BigDFT to ABINIT
  rhov_abi(:)       = density/potential array in ABINIT
  rhov_big(:,:,:,:) = density/potential array in BigDFT
  [shift] = shift to be applied in rhov_abi array (parallelism)

OUTPUT

SIDE EFFECTS

  At output rhov_abi is copied to rhov_abinit, or viceversa

SOURCE

704 subroutine wvl_rhov_abi2big_1D_4D(opt,rhov_abi,rhov_big,shift)
705 
706  implicit none
707 
708 !Arguments ------------------------------------
709  integer,intent(in) :: opt
710  integer,intent(in),optional :: shift
711  real(dp) :: rhov_abi(:),rhov_big(:,:,:,:)
712 
713 !Local variables-------------------------------
714 #if defined HAVE_BIGDFT
715  integer :: nfft_abi,nfft_big,shift_
716  character(len=100) :: message
717 #endif
718 
719 ! *************************************************************************
720 
721 #if defined HAVE_BIGDFT
722  if (size(rhov_big,4)/=1) then
723    message='wvl_rhov_abi2big: ABINIT and BigDFT objects do not have the same nspden'
724    ABI_BUG(message)
725  end if
726  nfft_abi=size(rhov_abi) ; nfft_big=size(rhov_big)
727  shift_=0;if (present(shift)) shift_=shift
728  call wvl_rhov_abi2big_gen(nfft_abi,nfft_big,1,opt,rhov_abi,rhov_big,shift_)
729 #else
730  BIGDFT_NOTENABLED_ERROR()
731  if (.false. .and. present(shift)) write(std_out,*)  opt,rhov_abi(1),rhov_big(1,1,1,1)
732 #endif
733 
734 end subroutine wvl_rhov_abi2big_1D_4D

m_abi2big/wvl_rhov_abi2big_2D_1D [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_rhov_abi2big_2D_1D

FUNCTION

  Copies a density/potential from ABINIT to BigDFT or viceversa.
  Target : ABINIT 2D arrays (with spin), BigDFT 1D arrays (with or without spin)

INPUTS

  opt= 1: copy from ABINIT to BigDFT, 2: copy from BigDFT to ABINIT
  rhov_abi(:,:) = density/potential array in ABINIT
  rhov_big(:)   = density/potential array in BigDFT
  [shift] = shift to be applied in rhov_abi array (parallelism)

OUTPUT

SIDE EFFECTS

  At output rhov_abi is copied to rhov_abinit, or viceversa

SOURCE

867 subroutine wvl_rhov_abi2big_2D_1D(opt,rhov_abi,rhov_big,shift)
868 
869  implicit none
870 
871 !Arguments ------------------------------------
872  integer,intent(in) :: opt
873  integer,intent(in),optional :: shift
874  real(dp) :: rhov_abi(:,:),rhov_big(:)
875 
876 !Local variables-------------------------------
877 #if defined HAVE_BIGDFT
878  integer :: nfft_abi,nfft_big,nspden,shift_
879 #endif
880 
881 ! *************************************************************************
882 
883 #if defined HAVE_BIGDFT
884  nspden=size(rhov_abi,2)
885  nfft_abi=size(rhov_abi)/nspden ; nfft_big=size(rhov_big)/nspden
886  shift_=0;if (present(shift)) shift_=shift
887  call wvl_rhov_abi2big_gen(nfft_abi,nfft_big,nspden,opt,rhov_abi,rhov_big,shift_)
888 #else
889  BIGDFT_NOTENABLED_ERROR()
890  if (.false. .and. present(shift)) write(std_out,*)  opt,rhov_abi(1,1),rhov_big(1)
891 #endif
892 
893 end subroutine wvl_rhov_abi2big_2D_1D

m_abi2big/wvl_rhov_abi2big_2D_2D [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_rhov_abi2big_2D_2D

FUNCTION

  Copies a density/potential from ABINIT to BigDFT or viceversa.
  Target : ABINIT 2D arrays (with spin), BigDFT 2D arrays (with spin)

INPUTS

  opt= 1: copy from ABINIT to BigDFT, 2: copy from BigDFT to ABINIT
  rhov_abi(:,:) = density/potential array in ABINIT
  rhov_big(:,:) = density/potential array in BigDFT
  [shift] = shift to be applied in rhov_abi array (parallelism)

OUTPUT

SIDE EFFECTS

  At output rhov_abi is copied to rhov_abinit, or viceversa

SOURCE

758 subroutine wvl_rhov_abi2big_2D_2D(opt,rhov_abi,rhov_big,shift)
759 
760  implicit none
761 
762 !Arguments ------------------------------------
763  integer,intent(in) :: opt
764  integer,intent(in),optional :: shift
765  real(dp) :: rhov_abi(:,:),rhov_big(:,:)
766 
767 !Local variables-------------------------------
768 #if defined HAVE_BIGDFT
769  integer :: nfft_abi,nfft_big,nspden,shift_
770  character(len=100) :: message
771 #endif
772 
773 ! *************************************************************************
774 
775 #if defined HAVE_BIGDFT
776  nspden=size(rhov_abi,2)
777  if (size(rhov_big,2)/=nspden) then
778    message='wvl_rhov_abi2big: ABINIT and BigDFT objects do not have the same nspden'
779    ABI_BUG(message)
780  end if
781  nfft_abi=size(rhov_abi)/nspden ; nfft_big=size(rhov_big)/nspden
782  shift_=0;if (present(shift)) shift_=shift
783  call wvl_rhov_abi2big_gen(nfft_abi,nfft_big,nspden,opt,rhov_abi,rhov_big,shift_)
784 #else
785  BIGDFT_NOTENABLED_ERROR()
786  if (.false. .and. present(shift)) write(std_out,*)  opt,rhov_abi(1,1),rhov_big(1,1)
787 #endif
788 
789 end subroutine wvl_rhov_abi2big_2D_2D

m_abi2big/wvl_rhov_abi2big_2D_4D [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_rhov_abi2big_2D_4D

FUNCTION

  Copies a density/potential from ABINIT to BigDFT or viceversa.
  Target : ABINIT 2D arrays (with spin), BigDFT 4D arrays (with spin)

INPUTS

  opt= 1: copy from ABINIT to BigDFT, 2: copy from BigDFT to ABINIT
  rhov_abi(:,:)     = density/potential array in ABINIT
  rhov_big(:,:,:,:) = density/potential array in BigDFT
  [shift] = shift to be applied in rhov_abi array (parallelism)

OUTPUT

SIDE EFFECTS

  At output rhov_abi is copied to rhov_abinit, or viceversa

SOURCE

649 subroutine wvl_rhov_abi2big_2D_4D(opt,rhov_abi,rhov_big,shift)
650 
651  implicit none
652 
653 !Arguments ------------------------------------
654  integer,intent(in) :: opt
655  integer,intent(in),optional :: shift
656  real(dp) :: rhov_abi(:,:),rhov_big(:,:,:,:)
657 
658 !Local variables-------------------------------
659 #if defined HAVE_BIGDFT
660  integer :: nfft_abi,nfft_big,nspden,shift_
661  character(len=100) :: message
662 #endif
663 
664 ! *************************************************************************
665 
666 #if defined HAVE_BIGDFT
667  nspden=size(rhov_abi,2)
668  if (size(rhov_big,4)/=nspden) then
669    message='wvl_rhov_abi2big: ABINIT and BigDFT objects do not have the same nspden'
670    ABI_BUG(message)
671  end if
672  nfft_abi=size(rhov_abi)/nspden ; nfft_big=size(rhov_big)/nspden
673  shift_=0;if (present(shift)) shift_=shift
674  call wvl_rhov_abi2big_gen(nfft_abi,nfft_big,nspden,opt,rhov_abi,rhov_big,shift_)
675 #else
676  BIGDFT_NOTENABLED_ERROR()
677  if (.false. .and. present(shift)) write(std_out,*)  opt,rhov_abi(1,1),rhov_big(1,1,1,1)
678 #endif
679 
680 end subroutine wvl_rhov_abi2big_2D_4D

m_abi2big/wvl_rhov_abi2big_gen [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_rhov_abi2big_gen

FUNCTION

  Copies a density/potential from ABINIT to BigDFT or viceversa.
  This is a generic routine to copy objects.

INPUTS

  nfft_abi = size of rhov_abi
  nfft_big = size of rhov_big
  nspden =  number of spin components
  opt= 1) copy from ABINIT to BigDFT
       2) copy from BigDFT to ABINIT
  rhov_abi(nfft_abi,nspden) = density/potential array in ABINIT
  rhov_big(nfft_big,nspden) = density/potential array in BigDFT
  shift = shift to be applied in rhov_abi array (parallelism)

OUTPUT

SIDE EFFECTS

 At output rhov_abi is copied to rhov_abinit, or viceversa

NOTES

 This routine is duplicated:
 This option is faster but it requires more memory.
 Notice that we cannot point the variables since the spin convention is not
 the same in BigDFT and ABINIT.
 In ABINIT: index 1 is for the total spin (spin up + spin down) and index 2 is for spin up.
 In BigDFT: indices 1 and 2 are for spin up and down, respectively.

SOURCE

 978 subroutine wvl_rhov_abi2big_gen(nfft_abi,nfft_big,nspden,opt,rhov_abi,rhov_big,shift)
 979 
 980  implicit none
 981 
 982 !Arguments ------------------------------------
 983  integer,intent(in) :: nfft_abi,nfft_big,nspden,opt,shift
 984  real(dp) :: rhov_abi(nfft_abi,nspden),rhov_big(nfft_big,nspden)
 985 
 986 !Local variables-------------------------------
 987 #if defined HAVE_BIGDFT
 988  integer :: ifft,jfft,nfft
 989  real(dp) :: tmpUp,tmpDown,tmpTot
 990  character(len=100) :: message
 991  real(dp),allocatable :: rhoup(:),rhodn(:),rhotot(:)
 992 #endif
 993 
 994 ! *************************************************************************
 995 
 996  DBG_ENTER("COLL")
 997 
 998 #if defined HAVE_BIGDFT
 999 !No objects to copy; in BigDFT by default they have size of 1!
1000  if(size(rhov_big)==1.and.size(rhov_abi)==0) return
1001 
1002  nfft=nfft_big;if (nfft_big+shift>nfft_abi) nfft=nfft-shift
1003 
1004  if (nfft_abi<nfft+shift) then
1005    message='wvl_rhov_abi2big: cannot handle nfft(abi)<nfft(big)+shift case'
1006    ABI_BUG(message)
1007  end if
1008  if(nspden==4) then
1009    message='wvl_rhov_abi2big: nspden=4 not yet supported'
1010    ABI_ERROR(message)
1011  end if
1012 
1013  if (hmem.and.nspden==2) then
1014    if (opt==1) then
1015      ABI_MALLOC(rhoup,(nfft))
1016      ABI_MALLOC(rhodn,(nfft))
1017    else if (opt==2)  then
1018      ABI_MALLOC(rhotot,(nfft))
1019    end if
1020  end if
1021 
1022  if (opt==1) then !ABINIT -> BIGDFT
1023    if (nspden==2) then
1024      if (hmem) then
1025        rhoup(1:nfft)=rhov_abi(shift+1:shift+nfft,2)
1026        rhodn(1:nfft)=rhov_abi(shift+1:shift+nfft,1)-rhoup(1:nfft)
1027        rhov_big(:,1)=rhoup(:)
1028        rhov_big(:,2)=rhodn(:)
1029      else
1030        do ifft=1,nfft
1031          jfft=shift+ifft
1032 !        We change convention for BigDFT
1033          tmpDown=rhov_abi(jfft,1)-rhov_abi(jfft,2)
1034          tmpUp  =rhov_abi(jfft,2)
1035          rhov_big(ifft,1)=tmpUp
1036          rhov_big(ifft,2)=tmpDown
1037        end do
1038      end if !hmem
1039    else !nspden==1
1040      if (hmem) then
1041        rhov_big(1:nfft,1)=rhov_abi(shift+1:shift+nfft,1)
1042      else
1043        do ifft=1,nfft
1044          rhov_big(ifft,1)=rhov_abi(shift+ifft,1)
1045        end do
1046      end if!hmem
1047    end if !nspden
1048 
1049  else if (opt==2) then !BigDFT -> ABINIT
1050    if (nspden==2) then
1051      if (hmem) then
1052        rhotot(:)=rhov_big(:,1)+rhov_big(:,2)
1053        rhov_abi(shift+1:shift+nfft,1)=rhotot(1:nfft)
1054        rhov_abi(shift+1:shift+nfft,2)=rhov_big(1:nfft,1)
1055      else
1056        do ifft=1,nfft
1057          jfft=shift+ifft
1058 !        We change convention for BigDFT
1059          tmpTot=rhov_big(ifft,1)+rhov_big(ifft,2)
1060          rhov_abi(jfft,1)=tmpTot
1061          rhov_abi(jfft,2)=rhov_big(ifft,1) !Spin Up
1062        end do
1063      end if !hmem
1064    else if (nspden==1) then
1065      if (hmem) then
1066        rhov_abi(shift+1:shift+nfft,1)=rhov_big(1:nfft,1)
1067      else
1068        do ifft=1,nfft
1069          rhov_abi(shift+ifft,1)=rhov_big(ifft,1)
1070        end do
1071      end if !hmem
1072    end if !nspden
1073 
1074  else
1075    message='wvl_rhov_abi2big_gen: wrong option'
1076    ABI_BUG(message)
1077  end if
1078 
1079  if (hmem.and.nspden==2) then
1080    if (opt==1) then
1081      ABI_FREE(rhoup)
1082      ABI_FREE(rhodn)
1083    else if (opt==2) then
1084      ABI_FREE(rhotot)
1085    end if !opt
1086  end if
1087 
1088 #else
1089  BIGDFT_NOTENABLED_ERROR()
1090  if (.false.) write(std_out,*)  nfft_abi,nfft_big,nspden,opt,shift,rhov_big(1,1),rhov_abi(1,1)
1091 #endif
1092 
1093  DBG_EXIT("COLL")
1094 
1095 end subroutine wvl_rhov_abi2big_gen

m_abi2big/wvl_vhartr_abi2big [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_vhartr_abi2big

FUNCTION

  Copies vhartree in ABINIT to BigDFT objects and viceversa.

INPUTS

  opt= 1) copy from ABINIT to BigDFT
       2) copy from BigDFT to ABINIT
  vhartr(nfft)= Hartree potential (ABINIT array)
  wvl_den= density-potential BigDFT object

OUTPUT

SIDE EFFECTS

 vhartr is copied to wvl_den, or viceversa, depending on "opt" (see above).
 It verifies that (or sets) wvl_den%rhov_is = HARTREE_POTENTIAL

NOTES

 It uses the generic routine wvl_rhov_abi2big.

SOURCE

262 subroutine wvl_vhartr_abi2big(opt,vhartr,wvl_den)
263 
264 #if defined HAVE_BIGDFT
265   use BigDFT_API, only : HARTREE_POTENTIAL
266 #endif
267  implicit none
268 
269 !Arguments ------------------------------------
270  integer , intent(in)  :: opt
271  real(dp) , intent(inout)  :: vhartr(:)
272  type(wvl_denspot_type), intent(inout) :: wvl_den
273 
274 !Local variables-------------------------------
275 #if defined HAVE_BIGDFT
276  integer :: shiftV
277  character(len=100) :: message
278 #endif
279 
280 ! *************************************************************************
281 
282  DBG_ENTER("COLL")
283 
284 #if defined HAVE_BIGDFT
285 ! write(message,'(2a)') ch10, 'wvl_vhartr_abi2big: but why are you copying me :..o('
286 ! call wrtout(std_out,message,'COLL')
287 
288  shiftV=wvl_den%denspot%dpbox%ndims(1)*wvl_den%denspot%dpbox%ndims(2) &
289 &      *wvl_den%denspot%dpbox%i3xcsh
290 
291  if(opt==1) then !ABINIT -> BIGDFT
292 
293    call wvl_rhov_abi2big(opt,vhartr,wvl_den%denspot%rhov,shift=shiftV)
294    wvl_den%denspot%rhov_is = HARTREE_POTENTIAL
295 
296  elseif(opt==2) then !BigDFT -> ABINIT
297 
298    if(wvl_den%denspot%rhov_is .ne. HARTREE_POTENTIAL) then
299      message='wvl_vhartr_abi2big: rhov should contain the HARTREE_POTENTIAL'
300      ABI_BUG(message)
301    end if
302    call wvl_rhov_abi2big(opt,vhartr,wvl_den%denspot%rhov,shift=shiftV)
303 
304  else
305    message='wvl_vhartr_abi2big: wrong option'
306    ABI_BUG(message)
307  end if
308 
309 #else
310  BIGDFT_NOTENABLED_ERROR()
311  if (.false.) write(std_out,*)  opt,vhartr(1),wvl_den%symObj
312 #endif
313 
314  DBG_EXIT("COLL")
315 
316 end subroutine wvl_vhartr_abi2big

m_abi2big/wvl_vtrial_abi2big [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_vtrial_abi2big

FUNCTION

  Copies vtrial in ABINIT to BigDFT objects and viceversa.

INPUTS

  opt= 1) copy from ABINIT to BigDFT
       2) copy from BigDFT to ABINIT
  vtrial(nfft,nspden)= trial potential (ABINIT array)
  wvl_den= density-potential BigDFT object

OUTPUT

SIDE EFFECTS

 vtrial is copied to wvl_den, or viceversa, depending on "opt" (see above).
 It verifies that (or sets) wvl_den%rhov_is = KS_POTENTIAL.

NOTES

 It uses the generic routine wvl_rhov_abi2big.

SOURCE

103 subroutine wvl_vtrial_abi2big(opt,vtrial,wvl_den)
104 
105 #if defined HAVE_BIGDFT
106   use BigDFT_API, only : KS_POTENTIAL
107 #endif
108  implicit none
109 
110 !Arguments ------------------------------------
111  integer,intent(in) :: opt
112  real(dp),intent(inout) :: vtrial(:,:)
113  type(wvl_denspot_type),intent(inout) :: wvl_den
114 
115 !Local variables-------------------------------
116 #if defined HAVE_BIGDFT
117  integer :: shiftV
118  character(len=100) :: message
119 #endif
120 
121 ! *************************************************************************
122 
123  DBG_ENTER("COLL")
124 
125 #if defined HAVE_BIGDFT
126 ! write(message,'(2a)') ch10,' wvl_vtrial_abi2big: but why are you copying me :..o('
127 ! call wrtout(std_out,message,'COLL')
128 
129  shiftV=wvl_den%denspot%dpbox%ndims(1)*wvl_den%denspot%dpbox%ndims(2) &
130 &      *wvl_den%denspot%dpbox%i3xcsh
131 
132  if(opt==1) then !ABINIT -> BIGDFT
133 
134    call wvl_rhov_abi2big(opt,vtrial,wvl_den%denspot%rhov,shift=shiftV)
135    wvl_den%denspot%rhov_is = KS_POTENTIAL
136 
137  elseif(opt==2) then !BigDFT -> ABINIT
138 
139    if(wvl_den%denspot%rhov_is .ne. KS_POTENTIAL) then
140      message='wvl_vtrial_abi2big: rhov should contain the KS_POTENTIAL'
141      ABI_BUG(message)
142    end if
143 
144    call wvl_rhov_abi2big(opt,vtrial,wvl_den%denspot%rhov,shift=shiftV)
145 
146  else
147    message='wvl_vtrial_abi2big: wrong option'
148    ABI_BUG(message)
149  end if
150 
151 #else
152  BIGDFT_NOTENABLED_ERROR()
153  if (.false.) write(std_out,*)  opt,vtrial(1,1),wvl_den%symObj
154 #endif
155 
156  DBG_EXIT("COLL")
157 
158 end subroutine wvl_vtrial_abi2big

m_abi2big/wvl_vxc_abi2big [ Functions ]

[ Top ] [ m_abi2big ] [ Functions ]

NAME

  wvl_vxc_abi2big

FUNCTION

  It copies the Vxc potential from ABINIT to BigDFT or viceversa.

INPUTS

  opt= 1) copy from ABINIT to BigDFT
       2) copy from BigDFT to ABINIT
  vxc(nfft,nspden)= trial potential (ABINIT array)
  wvl_den= density-potential BigDFT object

OUTPUT

SIDE EFFECTS

 vxc is copied to wvl_den, or viceversa, depending on "opt" (see above).

NOTES

 It uses the generic routine wvl_rhov_abi2big.

SOURCE

342 subroutine wvl_vxc_abi2big(opt,vxc,wvl_den)
343 
344  implicit none
345 
346 !Arguments ------------------------------------
347  integer,intent(in) :: opt
348  real(dp),intent(inout) :: vxc(:,:)
349  type(wvl_denspot_type), intent(inout) :: wvl_den
350 
351 !Local variables-------------------------------
352 #if defined HAVE_BIGDFT
353  integer :: shiftV
354 #endif
355 
356 ! *************************************************************************
357 
358  DBG_ENTER("COLL")
359 
360 #if defined HAVE_BIGDFT
361 ! write(message,'(2a)') ch10, 'wvl_vxc_abi2big: but why are you copying me :..o('
362 ! call wrtout(std_out,message,'COLL')
363 
364  shiftV=wvl_den%denspot%dpbox%ndims(1)*wvl_den%denspot%dpbox%ndims(2) &
365 &      *wvl_den%denspot%dpbox%i3xcsh
366 
367  call wvl_rhov_abi2big(opt,vxc,wvl_den%denspot%v_xc,shift=shiftV)
368 
369 #else
370  BIGDFT_NOTENABLED_ERROR()
371  if (.false.) write(std_out,*) opt,vxc(1,1),wvl_den%symObj
372 #endif
373 
374  DBG_EXIT("COLL")
375 
376 end subroutine wvl_vxc_abi2big