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ABINIT/wvl_memory [ Functions ]

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NAME

 wvl_memory

FUNCTION

 Estimation of the memory needed for waelet based computation job.
 According to the value of the option variable,
 might also try to allocate this amount of memory, and if it fails,
 might estimate the available memory.

COPYRIGHT

 Copyright (C) 1998-2017 ABINIT group (DC)
 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

  dtset=<type datafiles_type>contains all input variables.
  idtset=number of the current dataset
  mpi_enreg=informations about MPI parallelization
  npsp=number of pseudopotentials
  option : if 0 , no test of available memory
           if 1 , the routine tries to allocate the estimated memory, for testing
                    purposes, and if a failure occurs, the routine stops.
           if 2 , like 1, but before stopping, the routine will provide
                    an estimation of the available memory.
  pspheads(npsp)=<type pspheader_type>all the important information from the
   pseudopotential file header, as well as the psp file name

OUTPUT

  (only writing)

NOTES

 The estimator is the one provided by BigDFT.

PARENTS

      memory_eval

CHILDREN

      atomic_info,createwavefunctionsdescriptors,deallocate_lr
      memoryestimator,mkradim,wrtout,wvl_descr_atoms_set,wvl_descr_free
      wvl_setboxgeometry,xred2xcart

SOURCE

 48 #if defined HAVE_CONFIG_H
 49 #include "config.h"
 50 #endif
 51 
 52 #include "abi_common.h"
 53 
 54 subroutine wvl_memory(dtset, idtset, mpi_enreg, npsp, option, pspheads)
 55   
 56  use defs_basis
 57  use defs_datatypes
 58  use defs_abitypes
 59  use defs_wvltypes
 60  use m_profiling_abi
 61  use m_errors
 62  use m_xmpi
 63 
 64 #if defined HAVE_BIGDFT
 65  use BigDFT_API, only: MemoryEstimator, createWavefunctionsDescriptors, deallocate_lr, &
 66       & atomic_info, memory_estimation
 67 #endif
 68 
 69 !This section has been created automatically by the script Abilint (TD).
 70 !Do not modify the following lines by hand.
 71 #undef ABI_FUNC
 72 #define ABI_FUNC 'wvl_memory'
 73  use interfaces_14_hidewrite
 74  use interfaces_41_geometry
 75  use interfaces_43_wvl_wrappers
 76 !End of the abilint section
 77 
 78   implicit none
 79 
 80 !Arguments ------------------------------------
 81   !scalars
 82   integer,intent(in) :: idtset, npsp, option
 83   type(dataset_type),intent(in) :: dtset
 84   type(MPI_type),intent(in) :: mpi_enreg
 85   !arrays
 86   type(pspheader_type),intent(in) :: pspheads(npsp)
 87 
 88 !Local variables-------------------------------
 89 #if defined HAVE_BIGDFT
 90   !scalars
 91   integer :: ityp, i, mu, nstates, me, nproc, comm
 92   character(len=500) :: message
 93   real(dp) :: ehomo, radfine
 94   type(wvl_internal_type) :: wvl
 95   type(memory_estimation) :: peakmem
 96   !arrays
 97   real(dp) :: acell(3), rprimd(3,3), rprim(3,3)
 98   real(dp), allocatable :: radii_cf(:,:)
 99   real(dp), allocatable :: xred(:,:), xcart(:,:)
100 #endif
101 
102 ! **************************************************************************
103  
104 #if defined HAVE_BIGDFT
105 
106  comm=mpi_enreg%comm_wvl
107  me=xmpi_comm_rank(comm)
108  nproc=xmpi_comm_size(comm)
109 
110  if(option<0 .or. option>2)then
111    write(message, '(A,A,A,A,I0,A)') ch10,&
112 &   ' wvl_memory : BUG -',ch10,&
113 &   '  option=',option,' while the only allowed values are 0, 1, or 2.'
114    call wrtout(std_out,message,'COLL')
115  end if
116 
117  wvl%paw%usepaw=0 !no PAW here
118  nullify(wvl%rholoc%d)
119  nullify(wvl%rholoc%msz)
120  nullify(wvl%rholoc%rad)
121  nullify(wvl%rholoc%radius)
122  nullify(wvl%paw%spsi)
123  nullify(wvl%paw%indlmn)
124  nullify(wvl%paw%spsi)
125  nullify(wvl%paw%indlmn)
126 
127  write(message,*)' wvl_memory : analysis of memory needs '
128  call wrtout(std_out,message,'COLL')
129 
130  if(idtset>=100)then
131    write(message,'(80a,a,a,i5,a)')('=',mu=1,80),ch10,&
132 &   ' Values of the parameters that define the memory need for DATASET', idtset,&
133 &   ' (WVL).'
134  else if(idtset/=0)then
135    write(message,'(80a,a,a,i3,a)')('=',mu=1,80),ch10,&
136 &   ' Values of the parameters that define the memory need for DATASET', idtset,&
137 &   ' (WVL).'
138  else
139    write(message,'(80a,a,a,a)')('=',mu=1,80),ch10,&
140 &   ' Values of the parameters that define the memory need of the present run',&
141 &   ' (WVL).'
142  end if
143  call wrtout(ab_out,message,'COLL')
144  call wrtout(std_out,message,'COLL')
145 
146  write(message,'( a,f7.3,a,i7,2(a,F7.3),a,a,f7.3,a,i7 )' ) &
147 & '  wvl_hgrid =', dtset%wvl_hgrid , '   nwfshist =', dtset%nwfshist, &
148 & ' wvl_crmult =', dtset%wvl_crmult, ' wvl_frmult =', dtset%wvl_frmult, ch10,&
149 & '  tl_radius =', dtset%tl_radius , '  tl_nprccg =', dtset%tl_nprccg
150  call wrtout(ab_out,message,'COLL')
151  call wrtout(std_out,message,'COLL')
152 
153  if (dtset%nsppol == 2) then
154    nstates = dtset%nelect
155  else
156    nstates = dtset%mband
157  end if
158  write(message,'(4(a,i7))')&
159 & '      natom =', dtset%natom, '     ntypat =', dtset%ntypat, &
160 & '    nstates =', nstates,     '     nsppol =', dtset%nsppol
161  call wrtout(ab_out,message,'COLL')
162  call wrtout(std_out,message,'COLL')
163 
164  write(message,'(80a)') ('=',mu=1,80)
165  call wrtout(ab_out,message,'COLL')
166  call wrtout(std_out,message,'COLL')
167 
168 !First, use eleconf to get radii_cf().
169  ABI_ALLOCATE(radii_cf,(npsp, 3))
170  do ityp = 1, npsp, 1
171    call atomic_info(int(pspheads(ityp)%znuclpsp), int(pspheads(ityp)%zionpsp), ehomo = ehomo)
172 
173 !  new method for assigning the radii
174    radii_cf(ityp, 1) = one / sqrt(abs(two * ehomo))
175    radfine = 100.d0
176    do i = 0, 4, 1
177      if (pspheads(ityp)%GTHradii(i) /= zero) then
178        radfine = min(radfine, pspheads(ityp)%GTHradii(i))
179      end if
180    end do
181    radii_cf(ityp,2) = radfine
182  end do
183 
184 !Compute the shifted positions and acell
185  acell = dtset%acell_orig(1:3,1)
186  call wvl_descr_atoms_set(acell, dtset%icoulomb, dtset%natom, dtset%ntypat, dtset%typat, wvl)
187  ABI_ALLOCATE(xred,(3, dtset%natom))
188  xred = dtset%xred_orig(:,:,1)
189  rprimd = dtset%rprimd_orig(1:3,1:3,1)
190  wvl%h(:) = dtset%wvl_hgrid
191  call wvl_setBoxGeometry(1, radii_cf, rprimd, xred, &
192 & wvl, dtset%wvl_crmult, dtset%wvl_frmult)
193 !Compute acell and rprim from rprimd
194  call mkradim(acell,rprim,rprimd)
195  ABI_ALLOCATE(xcart,(3, dtset%natom))
196  call xred2xcart(dtset%natom, rprimd, xcart, xred)
197  call createWavefunctionsDescriptors(me, wvl%h(1), wvl%h(2), wvl%h(3), &
198 & wvl%atoms, xcart, radii_cf, dtset%wvl_crmult, dtset%wvl_frmult, wvl%Glr)
199  call MemoryEstimator(nproc, dtset%nwfshist, wvl%Glr, &
200 & dtset%mband, dtset%nspinor, dtset%nkpt, 0, dtset%nsppol, &
201 & 0, dtset%iscf, peakmem)
202 
203  call deallocate_lr(wvl%Glr)
204  call wvl_descr_free(wvl)
205  ABI_DEALLOCATE(radii_cf)
206  ABI_DEALLOCATE(xred)
207  ABI_DEALLOCATE(xcart)
208 
209  write(message,'(80a,a)') ('=',mu=1,80), ch10
210  call wrtout(ab_out,message,'COLL')
211  call wrtout(std_out,message,'COLL')
212 
213 #else
214  BIGDFT_NOTENABLED_ERROR()
215  if (.false.) write(std_out,*) idtset,npsp,option,dtset%nstep,mpi_enreg%nproc,pspheads(1)%zionpsp
216 #endif
217 
218 end subroutine wvl_memory