Line data Source code
1 : !!****m* ABINIT/m_memeval
2 : !! NAME
3 : !! m_memeval
4 : !!
5 : !! FUNCTION
6 : !! Functions to estimate memory requirements from the calculation parameters.
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 2008-2026 ABINIT group (XG, DC, DW)
10 : !! This file is distributed under the terms of the
11 : !! GNU General Public License, see ~abinit/COPYING
12 : !! or http://www.gnu.org/copyleft/gpl.txt .
13 : !!
14 : !! SOURCE
15 :
16 : #if defined HAVE_CONFIG_H
17 : #include "config.h"
18 : #endif
19 :
20 : #include "abi_common.h"
21 :
22 : MODULE m_memeval
23 :
24 : use defs_basis
25 : use m_abicore
26 : use m_xmpi
27 : use m_errors
28 : use m_dtset
29 :
30 : use defs_datatypes, only : pspheader_type
31 : use defs_abitypes, only : MPI_type
32 : use m_geometry, only : mkradim, mkrdim, xred2xcart, metric
33 : use m_matrix, only : mati3inv
34 : use m_symtk, only : littlegroup_q
35 : use m_spgdata, only : prtspgroup
36 : use m_fftcore, only : getng
37 : use m_kg, only : getmpw
38 : use m_libpaw_tools, only : libpaw_write_comm_set
39 :
40 : implicit none
41 :
42 : private
43 : !!***
44 :
45 : public :: memory_eval ! Main entry point
46 : public :: getdim_nloc ! Determine the dimensions of arrays with non-local projectors: ekb, ffspl, indlmn
47 : public :: setmqgrid ! Sets the number of points needed to represent the pseudopotentials in q-space
48 :
49 : contains
50 :
51 : !!****f* m_memeval/memory_eval
52 : !! NAME
53 : !! memory_eval
54 : !!
55 : !! FUNCTION
56 : !! Big loop on the datasets:
57 : !! - for each of the datasets, write one line about the crystallographic data
58 : !! - compute the memory needs for this data set.
59 : !!
60 : !! INPUTS
61 : !! dtsets(0:ndtset_alloc)=<type datafiles_type>contains all input variables
62 : !! iout=unit number of output file
63 : !! mpi_enregs=information about MPI parallelization
64 : !! ndtset= number of datasets to be read; if 0, no multi-dataset mode
65 : !! ndtset_alloc=number of datasets, corrected for allocation of at least
66 : !! one data set.
67 : !! npsp=number of pseudopotentials
68 : !! pspheads(npsp)=<type pspheader_type>all the important information from the
69 : !! pseudopotential file header, as well as the psp file name
70 : !!
71 : !! OUTPUT
72 : !! printing only
73 : !!
74 : !! SOURCE
75 :
76 1426 : subroutine memory_eval(dtsets,iout,mpi_enregs,ndtset,ndtset_alloc,npsp,pspheads)
77 :
78 : !Arguments ------------------------------------
79 : !scalars
80 : integer,intent(in) :: iout,ndtset,ndtset_alloc,npsp
81 : type(MPI_type),intent(inout) :: mpi_enregs(0:ndtset_alloc)
82 : !arrays
83 : type(dataset_type),intent(inout) :: dtsets(0:ndtset_alloc)
84 : type(pspheader_type),intent(in) :: pspheads(npsp)
85 :
86 : !Local variables -------------------------------
87 : !scalars
88 : integer :: cplex,exchn2n3d,extrapwf,getcell,idtset,ii,intxc,densfor_pred,iprcel
89 : integer :: iscf,isym,jdtset,lmnmax,mem_test
90 : integer :: lmnmax_eff,lmnmaxso,lnmax,lnmax_eff,lnmaxso,mband
91 : integer :: me_fft,mffmem,mgfftdiel,mgfftf,mkmem,mpsang,mpspso
92 : integer :: mpssoang,mpw,mqgrid,mqgriddg,mqgrid_ff,mqgrid_vl,n1xccc,natom
93 : integer :: nfftdiel,nfftf,nkpt,nproc_fft,nptsgvec,npulayit,npwdiel,nspden,nspinor
94 : integer :: nsppol,nsym,ntypat,occopt,optddk,optforces,optphon,optstress
95 : integer :: optstrs,paral_fft,pawcpxocc,pawmixdg,pawnhatxc,pawspnorb,pawstgylm,prtvol,ptgroupma,response
96 : integer :: spgroup,timrev,usepaw,useylm,gpu_option,xclevel
97 : real(dp) :: diecut,dilatmx,ecut,ecut_eff,ecutdg_eff,ecutsus,ucvol
98 : !arrays
99 : integer :: bravais(11),mkmems(3),ngfftdiel(18)
100 : integer :: ngfftf(18),nloalg(3)
101 1426 : integer,allocatable :: nband(:),symq(:,:,:),symrec(:,:,:),symrel(:,:,:)
102 : real(dp),parameter :: k0(3)=(/zero,zero,zero/)
103 : real(dp) :: genafm(3),gmet(3,3),gprimd(3,3),kpt_diel(3),qphon(3),rmet(3,3),rprimd(3,3)
104 :
105 : !*************************************************************************
106 :
107 8380 : do idtset=1,ndtset_alloc
108 6954 : if(mpi_enregs(idtset)%me<0) cycle
109 6954 : call abi_io_redirect(new_io_comm=mpi_enregs(idtset)%comm_world)
110 6954 : call libpaw_write_comm_set(mpi_enregs(idtset)%comm_world)
111 :
112 : ! Initialisations
113 83448 : bravais(:)=dtsets(idtset)%bravais(:)
114 6954 : exchn2n3d=dtsets(idtset)%exchn2n3d
115 6954 : extrapwf=dtsets(idtset)%extrapwf
116 27816 : genafm(:) =dtsets(idtset)%genafm(:)
117 6954 : getcell=dtsets(idtset)%getcell
118 6954 : intxc=dtsets(idtset)%intxc
119 6954 : densfor_pred=dtsets(idtset)%densfor_pred
120 6954 : iprcel=dtsets(idtset)%iprcel
121 6954 : iscf=dtsets(idtset)%iscf
122 6954 : jdtset=dtsets(idtset)%jdtset ; if(ndtset==0)jdtset=0
123 6954 : me_fft=mpi_enregs(idtset)%me_fft
124 6954 : mffmem=dtsets(idtset)%mffmem
125 6954 : mpw=dtsets(idtset)%mpw
126 6954 : mqgrid=dtsets(idtset)%mqgrid
127 6954 : mqgriddg=dtsets(idtset)%mqgriddg
128 6954 : natom=dtsets(idtset)%natom
129 6954 : nkpt =dtsets(idtset)%nkpt
130 27816 : nloalg(:)=dtsets(idtset)%nloalg(:)
131 6954 : nproc_fft=mpi_enregs(idtset)%nproc_fft
132 6954 : npulayit=dtsets(idtset)%npulayit
133 6954 : nspden=dtsets(idtset)%nspden
134 6954 : nspinor=dtsets(idtset)%nspinor
135 6954 : nsppol=dtsets(idtset)%nsppol
136 6954 : nsym =dtsets(idtset)%nsym
137 6954 : ntypat=dtsets(idtset)%ntypat
138 6954 : occopt=dtsets(idtset)%occopt
139 6954 : optforces=dtsets(idtset)%optforces
140 6954 : paral_fft=mpi_enregs(idtset)%paral_kgb
141 6954 : pawcpxocc=dtsets(idtset)%pawcpxocc
142 6954 : pawmixdg=dtsets(idtset)%pawmixdg
143 6954 : pawnhatxc=dtsets(idtset)%pawnhatxc
144 6954 : pawspnorb=dtsets(idtset)%pawspnorb
145 6954 : pawstgylm=dtsets(idtset)%pawstgylm
146 6954 : prtvol=dtsets(idtset)%prtvol
147 6954 : ptgroupma =dtsets(idtset)%ptgroupma
148 27816 : qphon(:)=dtsets(idtset)%qptn(:)
149 6954 : spgroup =dtsets(idtset)%spgroup
150 6954 : usepaw=dtsets(idtset)%usepaw
151 6954 : useylm=dtsets(idtset)%useylm
152 6954 : gpu_option=dtsets(idtset)%gpu_option
153 6954 : xclevel=dtsets(idtset)%xclevel
154 :
155 20862 : ABI_MALLOC(symrel,(3,3,nsym))
156 2196765 : symrel(:,:,1:nsym)=dtsets(idtset)%symrel(:,:,1:nsym)
157 :
158 : ! Space group output
159 6954 : call prtspgroup(bravais,genafm,std_out,jdtset,ptgroupma,spgroup)
160 6954 : call prtspgroup(bravais,genafm,iout,jdtset,ptgroupma,spgroup)
161 :
162 6954 : if (dtsets(idtset)%toldff>tol16.and.optforces==0) optforces=1
163 6954 : if (dtsets(idtset)%tolrff>tol16.and.optforces==0) optforces=1
164 6954 : if (dtsets(idtset)%ionmov>tol16.and.optforces==0) optforces=1
165 6954 : if (dtsets(idtset)%imgmov>tol16.and.optforces==0) optforces=1
166 6954 : optstress=dtsets(idtset)%optstress
167 6954 : optddk=0;optphon=0;optstrs=0
168 6954 : if (dtsets(idtset)%rfddk>0.or.dtsets(idtset)%rf2_dkdk>0.or.dtsets(idtset)%rf2_dkde>0) optddk=1
169 : if (dtsets(idtset)%rfelfd>0.or.dtsets(idtset)%d3e_pert1_elfd>0.or.&
170 6954 : & dtsets(idtset)%d3e_pert2_elfd>0.or.dtsets(idtset)%d3e_pert3_elfd>0) optddk=1
171 : if (dtsets(idtset)%rfphon>0.or.dtsets(idtset)%d3e_pert1_phon>0.or.&
172 6954 : & dtsets(idtset)%d3e_pert2_phon>0.or.dtsets(idtset)%d3e_pert3_phon>0) optphon=1
173 6954 : if (dtsets(idtset)%rfstrs>0) optstrs=1
174 :
175 20862 : ABI_MALLOC(nband,(nkpt*nsppol))
176 124241 : nband(1:nkpt*nsppol)=dtsets(idtset)%nband(1:nkpt*nsppol)
177 124241 : mband=maxval(nband(1:nkpt*nsppol))
178 6954 : dtsets(idtset)%mband=mband
179 :
180 : ! mpsang=max(maxval(pspheads(1:npsp)%lmax)+1,1) ! Likely problems with the HP compiler
181 : ! n1xccc=maxval(pspheads(1:npsp)%xccc)
182 6954 : mpsang=1
183 6954 : n1xccc=pspheads(1)%xccc
184 15555 : do ii=1,npsp
185 8601 : mpsang=max(pspheads(ii)%lmax+1,mpsang)
186 15555 : n1xccc=max(pspheads(ii)%xccc,n1xccc)
187 : end do
188 :
189 : ! Determine the maximum number of projectors, for the set of pseudo atom
190 : call getdim_nloc(lmnmax,lmnmaxso,lnmax,lnmaxso,dtsets(idtset)%mixalch_orig,&
191 6954 : & dtsets(idtset)%nimage,npsp,dtsets(idtset)%npspalch,ntypat,dtsets(idtset)%ntypalch,pspheads)
192 :
193 : ! Treatment of the effect of using a spin-orbit part
194 : ! Warning: mpspso is different for each dataset; not relevant for PAW
195 6954 : mpspso=1
196 6954 : if (dtsets(idtset)%usepaw==0) then
197 12607 : do ii=1,npsp
198 12607 : if(nspinor/=1)then
199 273 : if(pspheads(ii)%pspso/=0)then
200 204 : if(dtsets(idtset)%so_psp(ii)/=0)then
201 6829 : mpspso=2
202 : end if
203 : end if
204 : end if
205 : end do
206 : end if
207 : ! In case of no spin-orbit
208 5778 : if(mpspso==1)then
209 6857 : mpssoang=mpsang ; lmnmax_eff =lmnmax; lnmax_eff =lnmax
210 : else ! spin-orbit will be used
211 97 : mpssoang=2*mpsang-1 ; lmnmax_eff =lmnmaxso ; lnmax_eff =lnmaxso
212 : end if
213 : ! lmnmax is not used if the Ylm are not used
214 6954 : if (useylm==0) lmnmax_eff =lnmax_eff
215 :
216 6954 : ecut =dtsets(idtset)%ecut
217 6954 : dilatmx =dtsets(idtset)%dilatmx
218 6954 : ecut_eff=ecut*dilatmx**2
219 6954 : ecutdg_eff=dtsets(idtset)%pawecutdg*dtsets(idtset)%dilatmx**2
220 :
221 : ! Compute mgfft,mpw,nfft for this data set
222 6954 : call mkrdim(dtsets(idtset)%acell_orig(1:3,1),dtsets(idtset)%rprim_orig(1:3,1:3,1),rprimd)
223 6954 : call metric(gmet,gprimd,-1,rmet,rprimd,ucvol)
224 :
225 6954 : if (usepaw==0) then
226 109782 : mgfftf=dtsets(idtset)%mgfft;nfftf=dtsets(idtset)%nfft;ngfftf(:)=dtsets(idtset)%ngfft(:)
227 : else
228 22344 : mgfftf=dtsets(idtset)%mgfftdg;nfftf=dtsets(idtset)%nfftdg;ngfftf(:)=dtsets(idtset)%ngfftdg(:)
229 : end if
230 6954 : response=0
231 : if(dtsets(idtset)%rfddk/=0 .or. dtsets(idtset)%rf2_dkdk/=0 .or. dtsets(idtset)%rf2_dkde/=0 .or. &
232 : & dtsets(idtset)%rfphon/=0 .or. dtsets(idtset)%rfelfd/=0 .or. &
233 6954 : & dtsets(idtset)%rfstrs/=0 .or. dtsets(idtset)%rfmagn/=0 ) response=1
234 :
235 : ! Compute mgfftdiel,npwdiel,nfftdiel for this data set
236 6954 : if((modulo(iprcel,100)>=20 .and.modulo(iprcel,100) < 71).or. iscf==-1)then
237 : ! Get diecut, and the fft grid to be used for the susceptibility computation
238 64 : diecut=abs(dtsets(idtset)%diecut)
239 64 : if( dtsets(idtset)%diecut < zero )then
240 : ecutsus=ecut
241 : else
242 64 : ecutsus= ( sqrt(ecut) *0.5_dp + sqrt(diecut) *0.25_dp )**2
243 : end if
244 : ! Beware, for the dielectric matrix fftalg=ngfftdiel(7) is default here
245 960 : ngfftdiel(1:3)=0 ; ngfftdiel(7)=101 ; ngfftdiel(8:18)=dtsets(idtset)%ngfft(8:18)
246 64 : if(iscf==-1)ngfftdiel(7)=102
247 64 : ecut_eff=ecutsus*dilatmx**2
248 : call getng(dtsets(idtset)%boxcutmin,dtsets(idtset)%chksymtnons,&
249 : & ecut_eff,gmet,k0,me_fft,mgfftdiel,nfftdiel,&
250 : & ngfftdiel,nproc_fft,nsym,paral_fft,symrel,dtsets(idtset)%tnons,&
251 64 : & gpu_option=dtsets(idtset)%gpu_option)
252 : ! Compute the size of the dielectric matrix : npwdiel
253 64 : kpt_diel(1:3)=(/ 0.0_dp, 0.0_dp, 0.0_dp /)
254 64 : ecut_eff=diecut*dilatmx**2
255 64 : call getmpw(ecut_eff,exchn2n3d,gmet,(/1/),kpt_diel,mpi_enregs(idtset),npwdiel,1)
256 : else
257 62010 : npwdiel=1 ; mgfftdiel=1 ; nfftdiel=1 ; ngfftdiel(1:8)=1
258 : end if
259 :
260 : ! Special treatment for the value of mqgrid to be fed in memory.F90
261 :
262 6954 : nptsgvec = 200 ! At present, this has to be chosen once and for all ...
263 6954 : if ( dtsets(idtset)%usewvl == 0) then
264 6954 : call setmqgrid(mqgrid,mqgriddg,ecut_eff,ecutdg_eff,gprimd,nptsgvec,usepaw)
265 : else
266 0 : call setmqgrid(mqgrid,mqgriddg,one,one,gprimd,nptsgvec,usepaw)
267 : end if
268 6954 : mqgrid_ff=mqgrid
269 6954 : if (usepaw==0) mqgrid_vl=mqgrid
270 6954 : if (usepaw==1) mqgrid_vl=mqgriddg
271 :
272 : ! Compute the memory needs for this data set.
273 6954 : if(response==0)then
274 :
275 6236 : if (dtsets(idtset)%usewvl == 0) then
276 6236 : mkmem=dtsets(idtset)%mkmem
277 67157 : mband=maxval(dtsets(idtset)%nband(1:nkpt*nsppol))
278 :
279 : ! Don't perform memory tests if MBPT.
280 6236 : mem_test = dtsets(idtset)%mem_test
281 35514 : if (any(dtsets(idtset)%optdriver == [RUNL_SIGMA, RUNL_SCREENING, RUNL_BSE, RUNL_EPH, RUNL_GWR])) mem_test = 0
282 :
283 : call memory(n1xccc,extrapwf,getcell,idtset,dtsets(idtset)%icoulomb,&
284 : & intxc,dtsets(idtset)%ionmov,iout,densfor_pred,&
285 : & iprcel,iscf,jdtset,lmnmax_eff,lnmax_eff,mband,mffmem,dtsets(idtset)%mgfft,mgfftdiel,mgfftf,mkmem,&
286 : & mpi_enregs(idtset),mpsang,mpssoang,mpw,mqgrid_ff,mqgrid_vl,natom,nband,dtsets(idtset)%nfft,nfftdiel,nfftf,&
287 : & dtsets(idtset)%ngfft,ngfftdiel,ngfftf,dtsets(idtset)%nimage,nkpt,nloalg,npsp,npulayit,npwdiel,nspden,nspinor,&
288 : & nsppol,nsym,ntypat,occopt,optforces,mem_test,optstress,pawcpxocc,pawmixdg,&
289 : & pawnhatxc,pawspnorb,pawstgylm,prtvol,pspheads,qphon,dtsets(idtset)%tfkinfunc,&
290 6236 : & dtsets(idtset)%typat,ucvol,usepaw,useylm,gpu_option,xclevel)
291 0 : else if( dtsets(idtset)%usepaw==0) then
292 0 : if (mpi_enregs(idtset)%me == 0) then
293 0 : call wvl_memory(dtsets(idtset), idtset, mpi_enregs(idtset), npsp, 1, pspheads)
294 : end if
295 : end if
296 :
297 : else
298 : ! Compute the value of cplex, for which one needs symrec
299 2154 : ABI_MALLOC(symq,(4,2,nsym))
300 1436 : ABI_MALLOC(symrec,(3,3,nsym))
301 17871 : do isym=1,nsym
302 17871 : call mati3inv(symrel(:,:,isym),symrec(:,:,isym))
303 : end do
304 718 : call littlegroup_q(nsym,qphon,symq,symrec,dtsets(idtset)%symafm,timrev)
305 718 : cplex=2-timrev
306 718 : ABI_FREE(symq)
307 718 : ABI_FREE(symrec)
308 718 : mkmems(1)=dtsets(idtset)%mkmem
309 718 : mkmems(2)=dtsets(idtset)%mkqmem
310 718 : mkmems(3)=dtsets(idtset)%mk1mem
311 :
312 718 : mem_test = dtsets(idtset)%mem_test
313 :
314 : call memorf(cplex,n1xccc,getcell,idtset,intxc,iout,iprcel,&
315 : & iscf,jdtset,lmnmax_eff,lnmax_eff,mband,mffmem,dtsets(idtset)%mgfft,&
316 : & mkmems,mpi_enregs(idtset),mpsang,mpssoang,mpw,mqgrid_ff,natom,nband,dtsets(idtset)%nfft,&
317 : & dtsets(idtset)%ngfft,nkpt,nloalg,nspden,nspinor,nsppol,nsym,&
318 1436 : & ntypat,occopt,optddk,optphon,mem_test,optstrs,prtvol,useylm,gpu_option,xclevel)
319 : end if
320 :
321 : ! Deallocate temporary arrays (when they will really be temporary !)
322 6954 : ABI_FREE(nband)
323 8380 : ABI_FREE(symrel)
324 :
325 : end do ! idtset
326 :
327 1426 : end subroutine memory_eval
328 : !!***
329 :
330 : !!****f* m_memeval/memory
331 : !! NAME
332 : !! memory
333 : !!
334 : !! FUNCTION
335 : !! Estimation of the memory needed for a ground-state job.
336 : !! According to the value of the option variable,
337 : !! might also try to allocate this amount of memory, and if it fails,
338 : !! might estimate the available memory.
339 : !!
340 : !! INPUTS
341 : !! extrapwf=flag controlling the extrapolation of wave functions during MD or relaxation
342 : !! getcell=if non-zero, the values of acell and rprim are taken from
343 : !! the output of another dataset
344 : !! idtset=number of the current dataset
345 : !! icoulomb=0 for periodic Fourier calculation of Hartree potential; 1 for isolated system using Poisson solver.
346 : !! intxc=control xc quadrature
347 : !! ionmov=control force calculations
348 : !! iout=unit number for output of formatted data.
349 : !! densfor_pred=govern the choice of density prediction and/or forces correction
350 : !! iprcel=govern the choice of preconditioner for the SCF cycle
351 : !! iscf=governs the choice of SCF algorithm, or non-SCF calculation.
352 : !! jdtset=index of the current dataset
353 : !! lmnmax=max. number of (l,m,n) components over all type of psps
354 : !! lnmax =max. number of (l,n) components over all type of psps
355 : !! mband =maximum number of bands
356 : !! mffmem =governs the number of FFT arrays which are fit in core memory
357 : !! mgfftf =maximum single fft dimension (fine grid, if PAW)
358 : !! mgfft =maximum single fft dimension (coarse grid, if PAW)
359 : !! mgfftdiel =maximum single fft dimension for susceptibility and dielectric
360 : !! matrices.
361 : !! mkmem =maximum number of k points which can fit in core memory
362 : !! mpi_enreg=information about MPI parallelization
363 : !! mpssang is 1+maximum angular momentum for nonlocal pseudopotential
364 : !! mpssoang is 1+maximum (spin*angular momentum) for nonlocal pseudopotential
365 : !! mpw =maximum number of planewaves in basis sphere (large number)
366 : !! mqgrid_ff=dimension of q (or G) grid for nl form factors (array ffspl)
367 : !! mqgrid_vl=dimension of q (or G) grid for Vloc (array vlspl)
368 : !! natom =number of atoms in unit cell
369 : !! nband(nkpt*nsppol)=number of bands at each k point, for each polarization
370 : !! nfftf =number of fft grid points for density (fine grid, if PAW)
371 : !! nfft =number of fft grid points for wavefunctions (coarse grid, if PAW)
372 : !! nfftdiel =maximum number of fft grid points for susceptibility
373 : !! and dielectric matrices
374 : !! ngfftf(18)=contain all needed information about 3D FFT (fine grid, if PAW)
375 : !! ngfft(18) =contain all needed information about 3D FFT (coarse grid, if PAW)
376 : !! ngfftdiel(18)=contain all needed information about 3D FFT, dielectric case,
377 : !! see ~abinit/doc/variables/vargs.htm#ngfft
378 : !! for susceptibility and dielectric matrices
379 : !! nimage=number of images (replicas) of the cell
380 : !! nkpt =number of k points
381 : !! npsp=number of different pseudopotentials
382 : !! npwdiel=number of plane wave for susceptibility and dielectric matrix
383 : !! npulayit=number of iterations used in Pulay SCF mixing
384 : !! nloalg(3)=governs the choice of the algorithm for non-local operator.
385 : !! nspden=number of spin-density components
386 : !! nspinor=number of spinorial components of the wavefunctions
387 : !! nsppol=number of channels for spin-polarization (1 or 2)
388 : !! nsym =number of symmetry elements in space group
389 : !! ntypat =number of types of atoms
390 : !! n1xccc=dimension of xccc1d ; 0 if no XC core correction is used
391 : !! occopt=option for occupation numbers. If 3<=occopt<=8, varying occupation
392 : !! optforces=1 if forces are computed during run
393 : !! option : if 0 , no test of available memory
394 : !! if 1 , the routine tries to allocate the estimated memory, for testing
395 : !! purposes, and if a failure occurs, the routine stops.
396 : !! if 2 , like 1, but before stopping, the routine will provide
397 : !! an estimation of the available memory.
398 : !! optstress=1 if stresses are computed during run
399 : !! pawcpxocc=2 if PAW occupancies (rhoij) are complex
400 : !! pawmixdg=1 if mixing (in PAW) is done on the fine grid
401 : !! pawnhatxc=1 if nhat PAW density has to be analytically included in XC
402 : !! pawspnorb=1 when spin-orbit is activated within PAW
403 : !! pawstgylm=1 if g_l(r).Y_lm(r) factors are stored in memory (PAW)
404 : !! prtvol=control print volume
405 : !! pspheads(npsp)=<type pspheader_type>all the important information from the header
406 : !! tfkinfun=flag controling the use of Thomas-Fermi algorithme (without WF)
407 : !! typat(natom)=type of each atom
408 : !! ucvol= unit cell volume
409 : !! usepaw= 0 for non paw calculation; =1 for paw calculation
410 : !! useylm=governs the way the nonlocal operator is to be applied:
411 : !! 1=using Ylm, 0=using Legendre polynomials
412 : !! gpu_option= GPU implementation to use, i.e. cuda, openMP, ... (0=not using GPU)
413 : !! xclevel=XC functional level
414 : !!
415 : !! OUTPUT
416 : !! (only writing)
417 : !!
418 : !! NOTES
419 : !! for the estimation, it is only taken into account those
420 : !! arrays that have some probability of being larger than 1000*8 bytes :
421 : !! - All the arrays that have large numbers as one of their dimensions
422 : !! (mqgrid, mpw, nfft, ngfft(4)*ngfft(5)*ngfft(6),
423 : !! ngfftdiel(4)*ngfftdiel(5)*ngfftdiel(6), n1xccc
424 : !! or a constant larger than 1000)
425 : !! - All the arrays that have a product of two moderately large numbers
426 : !! (potential size above 30 : mband, mgfft, mkmem, natom, nkpt, nsym,
427 : !! or a constant larger than 30)
428 : !! After this estimation, an amount of (176 + 55 + 6*natom) Kbytes is added
429 : !! to take into account the static arrays declared
430 : !! in rhotoxc and daughter routines (at maximum 22*1000 dp numbers),
431 : !! as well as other arrays like
432 : !! character(len=500) :: message (present in about 100 routines), or the different
433 : !! arrays allocated in move.f, brdmin.f, gstate.f (xf array) or pspini.f
434 : !! In the case 3<=occopt<=8 this amount is increased by 760 Kbytes
435 : !! to take into account the arrays smdfun, occfun, entfun, workfun and xgrid,
436 : !! declared in getnel.
437 : !!
438 : !! The current version takes into account
439 : !! 1) and 2) the "main chain" in its two slightly different versions :
440 : !! driver - gstate - (move or brdmin) - scfcv - vtorho - vtowfk -
441 : ! !! cgwf - getghc - fourwf or (nonlop+opernl)
442 : !! 3) the xc chain :
443 : !! driver - gstate - (move or brdmin) - scfcv - (vresfo) - rhotoxc - xcden
444 : !! 4) the mkrho chain :
445 : !! driver - gstate - (move or brdmin) - scfcv - vtorho - mkrho
446 : !! 5) the fourdp chain :
447 : !! driver - gstate - (move or brdmin) - scfcv - vtorho
448 : !! ( + ftofr - fourdp - symrhg )
449 : !! 6) the parallel k-point chain :
450 : !! driver - gstate - (move or brdmin) - scfcv - vtorho - MPI_ALLREDUCE
451 : !! 7) the newvtr chain :
452 : !! driver - gstate - (move or brdmin) - scfcv - newvtr
453 : !! 8) the susceptibility chain :
454 : !! driver - gstate - (move or brdmin) - scfcv - vtorho - suscep - suskmm
455 : !! 9) the dielectric chain :
456 : !! driver - gstate - (move or brdmin) - scfcv - vtorho - dielmt
457 : !! 10) the tddft chain :
458 : !! driver - gstate - (move or brdmin) - scfcv - vtorho - tddft
459 : !!
460 : !! It is valid for all values of iscf, but not for nstep=0 (when the chain
461 : !! goes through energy instead of vtorho).
462 : !!
463 : !! Also, it is assumed that the potentials are non-local, even if there
464 : !! are local ! It would be necessary to update this routine
465 : !! now that the beginning of psp files is read before the present call (XG 980502)
466 : !!
467 : !! One might also estimate if there must be a chain arriving at:
468 : !! strnps , mkffnl, mkcore, mklocl, mkrho, prcpot, irrzg, initro, clnup1.
469 : !! This is because there are allocated arrays in these routines.
470 : !!
471 : !! SOURCE
472 :
473 6236 : subroutine memory(n1xccc,extrapwf,getcell,idtset,icoulomb,intxc,ionmov,iout,densfor_pred,iprcel,&
474 : & iscf,jdtset,lmnmax,lnmax,&
475 : & mband,mffmem,mgfft,mgfftdiel,mgfftf,mkmem,mpi_enreg,mpsang,mpssoang,mpw,mqgrid_ff,mqgrid_vl,&
476 6236 : & natom,nband,nfft,nfftdiel,nfftf,ngfft,ngfftdiel,ngfftf,nimage,&
477 : & nkpt,nloalg,npsp,npulayit,npwdiel,nspden,nspinor,nsppol,nsym,ntypat,&
478 : & occopt,optforces,option,optstress,pawcpxocc,pawmixdg,pawnhatxc,pawspnorb,pawstgylm,&
479 6236 : & prtvol,pspheads,qphon,tfkinfunc,typat,ucvol,usepaw,useylm,gpu_option,xclevel)
480 :
481 : !Arguments ------------------------------------
482 : !scalars
483 : integer,intent(in) :: extrapwf,getcell,icoulomb,idtset,intxc,ionmov,iout,densfor_pred
484 : integer,intent(in) :: iprcel,iscf,jdtset,lmnmax,lnmax,mband,mffmem,mgfft
485 : integer,intent(in) :: mgfftdiel,mgfftf,mkmem,mpsang,mpssoang,mpw,mqgrid_ff
486 : integer,intent(in) :: mqgrid_vl,n1xccc,natom,nfft,nfftdiel,nfftf,nimage,nkpt,npsp
487 : integer,intent(in) :: npulayit,npwdiel,nspden,nspinor,nsppol,nsym,ntypat
488 : integer,intent(in) :: occopt,optforces,option,optstress
489 : integer,intent(in) :: pawcpxocc,pawmixdg,pawnhatxc,pawspnorb,pawstgylm
490 : integer,intent(in) :: prtvol,tfkinfunc,usepaw,useylm,gpu_option,xclevel
491 : real(dp) :: ucvol
492 : type(MPI_type),intent(in) :: mpi_enreg
493 : !arrays
494 : integer,intent(in) :: nband(nkpt*nsppol),ngfft(18),ngfftdiel(18),ngfftf(18)
495 : integer,intent(in) :: nloalg(3),typat(natom)
496 : real(dp),intent(in) :: qphon(3)
497 : type(pspheader_type) :: pspheads(npsp)
498 :
499 : !Local variables-------------------------------
500 : !marrays=maximal number of arrays to be monitored (or group of arrays)
501 : !cmpw(marrays)=count of blocks of size mpw bytes
502 : !cfft(marrays) =count of blocks of size nfft bytes (coarse grid, if PAW)
503 : !cfftf(marrays)=count of blocks of size nfft bytes (fine grid, if PAW)
504 : !cadd(marrays)=count of additional storage needed (in bytes)
505 : !dttyp(marrays)=datatype of the array : 4 for integers, 8 for real(dp)
506 : !nchain=number of different chains of routines
507 : !chain(marrays,nchain)=different chains of routines
508 : ! The cfoo arrays are used to store the allocated memory in the different
509 : ! routines of the program. Each stack of the program can allocate some
510 : ! memory and the amount is estimated and stored in cfoo(i). The lower i,
511 : ! the higher routine. cfft is memory used by FFT handling, cmpw for
512 : ! plane waves storage and cadd for miscellaneous memory occupation.
513 : ! The unit is the multiplier of the size of nfft for cfft, the multiplier
514 : ! of mpw for cmpw and the actually allocated memory for cadd.
515 : ! This array stores the size of each chunk of memory (8 for double
516 : ! floating point precision, 4 for integers and so on).
517 : ! This array defines if the chain defined above allocate or not the
518 : ! memory (depending on options).
519 : !scalars
520 : integer,parameter :: marrays=150,nchain=10
521 : integer :: fftalgb,histsz,ii,iscf10,jj,l_max,l_size_max,matblk,mblk,mincat,mu
522 : integer :: my_natom,n_fftgr,narr_fourdp,nbnd_in_blk,ndiel4,ndiel456,ndiel5,ndiel6
523 : integer :: ngrad,nprocwf,nspgrad,qphase_rhoij,rhoij_nspden
524 : real(dp) :: mbcg,mbdiskpd,mbdiskwf,mbf_fftgr,mbgylm
525 : character(len=500) :: msg
526 : ! character(len=1) :: firstchar
527 : !arrays
528 12472 : integer :: dttyp(marrays),nattyp(ntypat)
529 6236 : integer,allocatable :: basis_size(:),l_size(:),lmn2_size(:),lmn_size(:)
530 6236 : integer,allocatable :: mesh_size(:),my_nattyp(:),pawver(:),shape_type(:)
531 : real(dp) :: cadd(marrays),cfft(marrays),cfftf(marrays),cmpw(marrays)
532 6236 : real(dp),allocatable :: rshp(:)
533 : logical :: chain(marrays,nchain)
534 :
535 : ! **************************************************************************
536 :
537 6236 : if(option<0 .or. option>2)then
538 0 : write(msg,'(A,I0,A)')'option=',option,' while the only allowed values are 0, 1, or 2.'
539 0 : ABI_BUG(msg)
540 : end if
541 :
542 : !firstchar=' ';if (gpu_option/=0) firstchar='_'
543 6236 : cmpw(:)=zero ; cfft(:)=zero ; cfftf(:)=zero ; cadd(:)=zero
544 6236 : dttyp(:)=0
545 :
546 6236 : my_natom=natom;if (mpi_enreg%nproc_atom>1) my_natom=mpi_enreg%my_natom
547 :
548 6236 : call wrtout(std_out,'memory: analysis of memory needs ')
549 :
550 6236 : if(jdtset>=100)then
551 20493 : write(msg,'(80a,a,a,i5,a)')('=',mu=1,80),ch10,&
552 20746 : ' Values of the parameters that define the memory need for DATASET',jdtset,'.'
553 5983 : else if(jdtset/=0)then
554 454491 : write(msg,'(80a,a,a,i3,a)')('=',mu=1,80),ch10,&
555 460102 : ' Values of the parameters that define the memory need for DATASET',jdtset,'.'
556 : else
557 30132 : write(msg,'(80a,a,a)')('=',mu=1,80),ch10,&
558 30504 : ' Values of the parameters that define the memory need of the present run '
559 : end if
560 6236 : call wrtout(iout,msg)
561 6236 : call wrtout(std_out,msg)
562 :
563 : write(msg,'( 4(a,i8),a,4(a,i8) )' ) &
564 6236 : & ' intxc =',intxc ,' ionmov =',ionmov,&
565 6236 : & ' iscf =',iscf ,' lmnmax =',lmnmax,ch10,&
566 6236 : & ' lnmax =',lnmax ,' mgfft =',mgfft,&
567 12472 : & ' mpssoang =',mpssoang,' mqgrid =',mqgrid_vl
568 6236 : call wrtout(iout,msg)
569 6236 : call wrtout(std_out,msg)
570 :
571 : write(msg,'( 4(a,i8),a,4(a,i8),a,4(a,i8) )' ) &
572 6236 : & ' natom =',natom ,' nloc_mem =',nloalg(2)*(nloalg(3)+1),&
573 6236 : & ' nspden =',nspden ,' nspinor =',nspinor,ch10,&
574 6236 : & ' nsppol =',nsppol ,' nsym =',nsym,&
575 6236 : & ' n1xccc =',n1xccc ,' ntypat =',ntypat,ch10,&
576 12472 : & ' occopt =',occopt ,' xclevel =',xclevel
577 6236 : call wrtout(iout,msg)
578 6236 : call wrtout(std_out,msg)
579 :
580 : write(msg,'(4(3(a,i12),a))') &
581 6236 : & '- mband =',mband ,' mffmem =',mffmem,&
582 6236 : & ' mkmem =',mkmem ,ch10,&
583 6236 : & ' mpw =',mpw ,' nfft =',nfft ,&
584 12472 : & ' nkpt =',nkpt
585 6236 : call wrtout(iout,msg)
586 6236 : call wrtout(std_out,msg)
587 :
588 6236 : if (my_natom/=natom)then
589 426 : write(msg,'(a,i10)') 'Pmy_natom=',my_natom
590 426 : call wrtout(iout,msg)
591 426 : call wrtout(std_out,msg)
592 : end if
593 :
594 : !Additional information if imgmov is activated (use of replicas of the cell)
595 6236 : if (nimage>1) then
596 50 : write(msg,'(1(a,i10))' ) ' nimage =',nimage
597 50 : call wrtout(iout,msg)
598 50 : call wrtout(std_out,msg)
599 : end if
600 :
601 : !Additional information on FFT grids if PAW
602 6236 : if (usepaw==1) then
603 : write(msg, '(a,a,a,i10,a,i10)' )&
604 1064 : & ' PAW method is used; the additional fine FFT grid is defined by:',ch10,&
605 2128 : & ' mgfftf=',mgfftf,' nfftf =',nfftf
606 1064 : call wrtout(iout,msg)
607 1064 : call wrtout(std_out,msg)
608 : end if
609 :
610 : !Additional information if GPU
611 : if (gpu_option/=ABI_GPU_DISABLED) then
612 : ! write(msg, '(a)' )' GPU method is used'
613 : ! call wrtout(iout,msg)
614 : ! call wrtout(std_out,msg)
615 : end if
616 :
617 : !Additional information needed for the susceptibility and dielectric matrices
618 6236 : if((modulo(iprcel,100)>=20.and.modulo(iprcel,100)<70) .or. iscf==-1)then
619 :
620 : ! Compute the number of bands in blocks (nbnd_in_blk) from mband (see suskmm.f)
621 : ! Consider that if the number of bands is large, there are at most 8 blocks
622 61 : if(mband>=48)then
623 0 : mblk=8
624 0 : nbnd_in_blk=(mband-1)/mblk+1
625 : ! If the number of bands is medium, place 6 bands per block
626 61 : else if(mband>=12)then
627 47 : nbnd_in_blk=6
628 : ! Otherwise, must have at least 2 blocks
629 : else
630 14 : mblk=2
631 14 : nbnd_in_blk=(mband-1)/mblk+1
632 : end if
633 :
634 : write(msg, '(a,a,a,i10,a,i6,a,i10,a,i10)' )&
635 61 : & ' For the susceptibility and dielectric matrices, or tddft :',ch10,&
636 61 : & ' mgfft =',mgfftdiel,' nbnd_in_blk=',nbnd_in_blk,' nfft =',nfftdiel,&
637 122 : & ' npw =',npwdiel
638 61 : call wrtout(iout,msg)
639 61 : call wrtout(std_out,msg)
640 61 : ndiel4=ngfftdiel(4) ; ndiel5=ngfftdiel(5) ; ndiel6=ngfftdiel(6)
641 61 : ndiel456=ndiel4*ndiel5*ndiel6
642 : else
643 : ! To be sure of initialisation.
644 : ndiel456 = 1
645 : end if
646 :
647 505116 : write(msg,'(80a)') ('=',mu=1,80)
648 6236 : call wrtout(iout,msg)
649 6236 : call wrtout(std_out,msg)
650 :
651 6236 : if(getcell>0 .or. (getcell<0 .and. idtset+getcell>0) )then
652 11 : write(msg,'(a,a,a,a,a,a,i3,a,i3,a,a,a,a,a,a)' )ch10,&
653 11 : & ' memory : COMMENT -',ch10,&
654 11 : & ' The determination of memory needs at this stage is meaningless,',ch10,&
655 11 : & ' since getcell = ',getcell,' is non-zero, while idtset=',idtset,'.',ch10,&
656 11 : & ' The following numbers are obtained by supposing that acell and rprim',ch10,&
657 22 : & ' are NOT taken from a previous dataset. You cannot rely on them.',ch10
658 11 : call wrtout(iout,msg)
659 11 : call wrtout(std_out,msg)
660 : end if
661 :
662 : !Compute number of atoms per type for current proc
663 13741 : nattyp(:)=0
664 42655 : do ii=1,natom
665 42655 : nattyp(typat(ii))=nattyp(typat(ii))+1
666 : end do
667 :
668 : !PAW: store useful dims
669 6236 : if (usepaw==1) then
670 3192 : ABI_MALLOC(basis_size,(npsp))
671 2128 : ABI_MALLOC(l_size,(npsp))
672 2128 : ABI_MALLOC(lmn_size,(npsp))
673 2128 : ABI_MALLOC(lmn2_size,(npsp))
674 2128 : ABI_MALLOC(mesh_size,(npsp))
675 2128 : ABI_MALLOC(shape_type,(npsp))
676 2128 : ABI_MALLOC(pawver,(npsp))
677 3192 : ABI_MALLOC(rshp,(npsp))
678 2638 : do ii=1,npsp
679 1574 : basis_size(ii)=pspheads(ii)%pawheader%basis_size
680 1574 : mesh_size(ii)=pspheads(ii)%pawheader%mesh_size
681 1574 : l_size(ii)=pspheads(ii)%pawheader%l_size
682 1574 : lmn_size(ii)=pspheads(ii)%pawheader%lmn_size
683 1574 : lmn2_size(ii)=lmn_size(ii)*(lmn_size(ii)+1)/2
684 1574 : pawver(ii)=pspheads(ii)%pawheader%pawver
685 1574 : rshp(ii)=pspheads(ii)%pawheader%rshp
686 2638 : shape_type(ii)=pspheads(ii)%pawheader%shape_type
687 : end do
688 2638 : l_max=maxval(pspheads(:)%lmax)
689 2638 : l_size_max=maxval(pspheads(:)%pawheader%l_size)
690 1064 : rhoij_nspden=nspden;if (pawspnorb>0) rhoij_nspden=4
691 3192 : ABI_MALLOC(my_nattyp,(ntypat))
692 1064 : if ((mpi_enreg%nproc_atom<=1).or.(.not.associated(mpi_enreg%my_atmtab))) then
693 2222 : my_nattyp=nattyp
694 : else
695 1054 : my_nattyp=0
696 806 : do ii=1,my_natom
697 380 : jj=typat(mpi_enreg%my_atmtab(ii))
698 806 : my_nattyp(jj)=my_nattyp(jj)+1
699 : end do
700 : end if
701 4256 : qphase_rhoij=merge(2,1,any(qphon(:)>tol8))
702 : else
703 : ! Do the allocation to avoid uninitialised variables.
704 5172 : ABI_MALLOC(my_nattyp,(1))
705 5172 : ABI_MALLOC(basis_size,(1))
706 5172 : ABI_MALLOC(l_size,(1))
707 5172 : ABI_MALLOC(lmn_size,(1))
708 5172 : ABI_MALLOC(lmn2_size,(1))
709 5172 : ABI_MALLOC(mesh_size,(1))
710 5172 : ABI_MALLOC(shape_type,(1))
711 5172 : ABI_MALLOC(pawver,(1))
712 5172 : ABI_MALLOC(rshp,(1))
713 5172 : rhoij_nspden=nspden
714 5172 : l_size_max=1
715 5172 : l_max=1
716 5172 : qphase_rhoij=1
717 : end if
718 :
719 6236 : n_fftgr=1;iscf10=mod(iscf,10)
720 6236 : if(iscf10==1) n_fftgr=5
721 6233 : if(iscf10==2) n_fftgr=3
722 6223 : if(iscf10==3) n_fftgr=4
723 6220 : if(iscf10==4) n_fftgr=6
724 6234 : if(iscf10==5.or.iscf10==6) n_fftgr=10
725 6212 : if(iscf10==7) n_fftgr=2+2*npulayit
726 :
727 : !work1 and work2 in fourdp : take into account approximately fftalgb
728 6236 : fftalgb=mod(ngfft(7),100)/10
729 : if(fftalgb==0)narr_fourdp=2*2
730 6236 : if(fftalgb==1)narr_fourdp=2
731 :
732 6236 : ngrad=1;if(xclevel==2.or.tfkinfunc>10)ngrad=2
733 :
734 : !(1) in main, driver, gstate and brdmin ----------------
735 : !in move, nothing interesting is allocated.
736 : !kg (gstate)
737 6236 : cmpw(1)=3*mkmem ; dttyp(1)=4
738 : !indsym (gstate)
739 6236 : cadd(3)=4*nsym*natom ; dttyp(3)=4
740 : !irrzon (gstate)
741 6236 : if(nsym/=1)then
742 5381 : cfft(4)=2*((nspden/nsppol)-3*(nspden/4)) ; dttyp(4)=4
743 : end if
744 : !ylm (gstate)
745 6236 : cmpw(5)=mkmem*mpsang*mpsang*useylm ; dttyp(5)=8
746 : !
747 : !rhor,rhog (gstate)
748 6236 : cfftf(5)=nspden+2 ; dttyp(5)=8
749 : !cg (gstate)
750 6236 : cmpw(6)=2*nspinor*mband*mkmem*nsppol ; dttyp(6)=8
751 : !eigen,resid,occ (occ is initialized in abinit, and not in driver)
752 6236 : cadd(7)=3*mband*nkpt*nsppol ; dttyp(7)=8
753 : !qgrid_vl,qgrid_ff,vlspl,ffspl
754 : cadd(8)=mqgrid_vl*(1+2*ntypat) &
755 : & +mqgrid_ff*(1+2*ntypat*lnmax) &
756 6236 : & ; dttyp(8)=8
757 : !ph1d (actually allocated in scfcv !!)
758 6236 : cadd(9)=2*3*(2*mgfft+1)*natom ; dttyp(9)=8
759 6236 : cadd(9)=cadd(9)+2*3*(2*mgfftf+1)*natom*usepaw !Additional ph1df for PAW
760 : !phnons (in gstate)
761 6236 : if(nsym/=1)then
762 5381 : cfft(10)=2*((nspden/nsppol)-3*(nspden/4)) ; dttyp(10)=8
763 : end if
764 : !xccc1d (in driver)
765 6236 : cadd(11)=n1xccc*6*ntypat ; dttyp(11)=8
766 :
767 : !hessin in brdmin
768 6236 : if(ionmov==2)then
769 162 : cadd(15)=3*natom*3*natom ; dttyp(15)=8
770 : end if
771 :
772 : !Additional PAW arrays
773 : !PAW datasets (pawtab)
774 6236 : if (usepaw==1) then
775 1064 : dttyp(16)=8 ; dttyp(17)=4
776 2638 : do ii=1,npsp
777 1574 : cadd(16)=cadd(16)+2*mesh_size(ii)*basis_size(ii) !phi,tphi
778 : cadd(16)=cadd(16)+2*mesh_size(ii)*basis_size(ii)& !phiphj,tphiphj
779 1574 : & *(basis_size(ii)+1)/2
780 1574 : cadd(16)=cadd(16)+mesh_size(ii)*l_size(ii) !shapefunc
781 1574 : cadd(16)=cadd(16)+lmn2_size(ii)*l_size(ii)**2 !qijl
782 1574 : cadd(16)=cadd(16)+l_size(ii)*5 !gnorm,shape_a,shape_q
783 1574 : cadd(16)=cadd(16)+lmn2_size(ii)*(4+lmn2_size(ii)) !eijkl,dltij,dij0,rhoij0,sij
784 1574 : cadd(17)=cadd(17)+lmn2_size(ii)*8 !indklmn
785 1574 : cadd(16)=cadd(16)+mesh_size(ii)*5 !coreden,tcoreden,rad,radfact,simfact
786 1574 : if (shape_type(ii)==-1) cadd(16)=cadd(16)+4*mesh_size(ii)*l_size(ii) !dshpfunc
787 1574 : cadd(16)=cadd(16)+mqgrid_vl*2 !tncorespl
788 2638 : if (pawver(ii)>=4) cadd(16)=cadd(16)+mqgrid_vl*2 !tnvalespl
789 : end do
790 : ! additional arrays
791 1064 : cadd(16)=cadd(16)+l_size_max*2*l_max*nsym !zarot
792 1064 : cadd(16)=cadd(16)+(2*l_max-1)**2*l_max**2*(l_max**2+1)/2 !realgnt
793 1064 : cadd(17)=cadd(17)+nfft+nfftf ! fintocoa,coatofin
794 2638 : do ii=1,ntypat
795 1574 : cadd(16)=cadd(16)+my_nattyp(ii)*lmn2_size(ii)*rhoij_nspden*pawcpxocc ! Rhoij and related data
796 2638 : cadd(17)=cadd(17)+my_nattyp(ii)*(2+lmn2_size(ii)) ! (rhoijselect, ...)
797 : end do
798 : !PAW:cprj
799 2638 : do ii=1,ntypat
800 2638 : cadd(16)=cadd(16)+2*nattyp(ii)*nkpt*nspinor*mband*nsppol*lmn_size(ii)/max(mpi_enreg%nproc_band,1)
801 : end do
802 : end if
803 :
804 : !SCF history (if selected)
805 6236 : if (abs(densfor_pred)==5.or.abs(densfor_pred)==6) then ! scf_history...
806 624 : histsz=2
807 624 : cfftf(18)=nspden*(histsz+1)+1 ; dttyp(18)=8 ! %deltarhor, %atmrho_last, %rhor_last
808 624 : cadd(19)=3*natom*2*histsz ; dttyp(19)=8 ! %xreddiff,xred_last
809 624 : dttyp(20)=4
810 624 : if (usepaw==1) then
811 1044 : do ii=1,ntypat
812 619 : cadd(19)=cadd(19)+histsz*2*my_nattyp(ii)*lmn2_size(ii)*rhoij_nspden*qphase_rhoij*pawcpxocc ! %pawrhoij()%rhoijp
813 1044 : cadd(20)=cadd(20)+histsz*2*my_nattyp(ii)*(2+lmn2_size(ii))*nspden ! %pawrhoij()%rhoijselect
814 : end do
815 : end if
816 624 : if (extrapwf>0) then
817 1 : cadd(19)=cadd(19)+histsz*2*nspinor*mband*mkmem*nsppol ; dttyp(19)=8 ! %cg
818 : end if
819 : end if
820 :
821 : !(2) in scfcv----------------------------------------
822 :
823 : !vhartr,vpsp,vtrial,vxc
824 6236 : cfftf(21)=2+2*nspden ; dttyp(21)=8
825 : !kxc
826 6236 : if (abs(densfor_pred)>0.and.iscf>=10) then
827 995 : cfftf(21)=cfftf(21)+3*nspden
828 995 : if (densfor_pred<0.and.xclevel==2) cfftf(21)=cfftf(21)+20*nspden
829 : end if
830 6236 : if(iscf>0)then
831 : ! f_fftgr
832 5722 : if (pawmixdg==1) then
833 188 : cfftf(22)=nspden*n_fftgr*mffmem; dttyp(22)=8
834 : else
835 5534 : cfft(22)=nspden*n_fftgr*mffmem; dttyp(22)=8
836 : end if
837 : end if
838 6236 : if( iscf>0 .and. (modulo(iprcel,100)>=20.and.modulo(iprcel,100)<70))then
839 : ! dielinv, susmat
840 39 : cadd(23)=4*(npwdiel*min(nspden,2))**2; dttyp(23)=8
841 : end if
842 : !Kernel of Poisson's solver
843 6236 : if (icoulomb == 1) then
844 0 : cadd(24) = ngfft(4)*ngfft(5)*ngfft(6) ; dttyp(24) = 8
845 : end if
846 6236 : if( (iscf>0 .and. modulo(iprcel,100)>=20 .and. modulo(iprcel,100)<70) .or. iscf==-1 )then
847 : ! kg_diel
848 61 : cadd(27)=3*npwdiel ; dttyp(27)=4
849 61 : if(nsym/=1)then
850 : ! irrzondiel
851 47 : cadd(27)=cadd(27)+2*nfftdiel*(nspden/nsppol)
852 : ! phnonsdiel
853 47 : cadd(28)=2*nfftdiel*(nspden/nsppol) ; dttyp(28)=8
854 : end if
855 : end if
856 6236 : if(n1xccc/=0)then
857 : ! xccc3d
858 3149 : cfftf(29)=1 ; dttyp(29)=8
859 : end if
860 :
861 : !Additional PAW arrays
862 6236 : dttyp(25)=8 ; dttyp(26)=4
863 6236 : if (usepaw==1) then
864 2638 : do ii=1,ntypat
865 1574 : jj=(1+int(nfftf*four_pi*rshp(ii)**3/(three*ucvol))) ! pawfgrtab
866 1574 : cadd(26)=cadd(26)+my_nattyp(ii)*jj ! %ifftsph
867 1574 : cadd(25)=cadd(25)+my_nattyp(ii)*jj*(1-pawstgylm)*3 ! %rfgd (if pawstgylm=0)
868 1574 : cadd(25)=cadd(25)+my_nattyp(ii)*jj*pawstgylm*l_size(ii)**2 ! %gylm (if pawstgylm=1)
869 1574 : if (optforces==1) cadd(25)=cadd(25)+my_nattyp(ii)*jj& ! %gylmgr,%rfgd (if pawstgylm=1)
870 401 : & *pawstgylm*(3*l_size(ii)**2+3*optstress)
871 1574 : cadd(26)=cadd(26)+my_nattyp(ii)*l_size(ii)**2/32 ! lmselect !now a boolean
872 1574 : cadd(25)=cadd(25)+my_nattyp(ii)*lmn2_size(ii)*nspinor**3 ! dij
873 2638 : if (iscf>0) then
874 1545 : cadd(25)=cadd(25)+my_nattyp(ii)*lmn2_size(ii)*rhoij_nspden*pawcpxocc ! rhoijres
875 1545 : cadd(25)=cadd(25)+my_nattyp(ii)*lmn2_size(ii)*rhoij_nspden*pawcpxocc*n_fftgr*mffmem ! f_paw
876 : end if
877 : end do
878 : ! cadd(25)=cadd(25)+(1+3*pawnhatxc*(ngrad/2))*nspden*nfftf !nhat,nhatgr
879 1064 : cfftf(29)=cfftf(29)+(1+3*pawnhatxc*(ngrad/2))*nspden !nhat,nhatgr
880 : end if
881 :
882 : !(3) in rhotoxc, xcden -------------------------------
883 :
884 6236 : if(xclevel/=0)then
885 6190 : if(n1xccc/=0)then
886 : ! rhocorval
887 3132 : cfftf(31)=nspden ; dttyp(31)=8
888 : end if
889 : ! dnexcdn, rhonow
890 6190 : nspgrad=nspden*ngrad
891 6190 : if(nspden==2 .and. ngrad==2)nspgrad=5
892 6190 : cfftf(32)=nspden*ngrad*ngrad+nspgrad ; dttyp(32)=8
893 6190 : if(intxc==1 .or. ngrad==2)then
894 : ! wkcmpx,work in xcden +work1,work2 in fourdp
895 1851 : cfftf(33)=3+narr_fourdp ; dttyp(33)=8
896 1851 : cadd(33)=narr_fourdp*(ngfftf(4)*ngfftf(5)*ngfftf(6)-nfftf)
897 : end if
898 1851 : if(ngrad==2)then
899 : ! workgr in xcden
900 1313 : cfftf(34)=2 ; dttyp(34)=8
901 : end if
902 : end if
903 6236 : if(iscf>0)then
904 : ! In this case, rhotoxc is called from rhotov also,
905 : ! for which vresid was allocated in scfcv
906 : ! vresid
907 5722 : cfftf(35)=nspden ; dttyp(35)=8
908 : end if
909 : !Poisson's solver with zero padding
910 6236 : if (icoulomb == 1) then
911 0 : cfft(36) = 8 ; dttyp(36) = 8
912 0 : cadd(36) = ngfft(4) * ngfft(5) * ngfft(6) - nfft
913 : end if
914 :
915 : !Note : in hartre, called by rhotoxc, one uses
916 : !2 dp arrays of total size 3*nfft,
917 : !and 2 arrays of total size 4*n4*n5*n6 for fourdp
918 : !This will be smaller than the total use for symrhg
919 :
920 : !(4) in newvtr/newrho --------------------------------------
921 :
922 6236 : if(iscf>0)then
923 : ! vresid (allocated in scfcv) and vrespc
924 5722 : if (pawmixdg==1) then
925 188 : cfftf(41)=2*nspden ; dttyp(41)=8
926 : else
927 5534 : cfft(41)=2*nspden ; dttyp(41)=8
928 : end if
929 5722 : if(mffmem==0)then
930 : ! f_fftgr_disk
931 0 : if (pawmixdg==1) then
932 0 : cfftf(42)=nspden*n_fftgr ; dttyp(42)=8
933 : else
934 0 : cfft(42)=nspden*n_fftgr ; dttyp(42)=8
935 : end if
936 : ! f_paw_disk
937 0 : if (usepaw==1) then
938 0 : dttyp(43)=8
939 0 : do ii=1,ntypat
940 0 : cadd(43)=cadd(43)+my_nattyp(ii)*lmn2_size(ii)*nspden*n_fftgr
941 : end do
942 : end if
943 : end if
944 : ! rhoupdn, n(v)resid0, vtrialg, rhog2, magng
945 5722 : if (pawmixdg==1) then
946 188 : cfftf(43)=2*nspden ; dttyp(43)=8
947 : else
948 5534 : cfft(43)=2*nspden ; dttyp(43)=8
949 5534 : if (nspden>1) cfftf(43)=2*(nspden-1)
950 : end if
951 : end if
952 :
953 : !(5-6) in vtorho-----------------------------------------
954 :
955 : !Note : (5) is for the arrays inside the spin and k-point loop
956 : !they belong to the main chain
957 : !(6) is for the arrays after the spin and k-point loop
958 : !(6a) is for the arrays after that loop, for the parallel k-point chain
959 : !(6b) is for the arrays in mkrho, for the mkrho chain
960 : !(6c) is for the arrays in symrhg, for the fourdp chain
961 : !(6d) is for the arrays in suscep, for the suscep chain, see (10)
962 : !(6e) is for the arrays in dielmt, for the dielmt chain, see (11)
963 : !(6f) is for the arrays in pawmkrhoij
964 :
965 : !eknlk, enlxnk, grnlnk
966 : cadd(51)=(11+3*natom)*mband*nkpt*nsppol &
967 6236 : & ; dttyp(51)=8
968 : !kg_k
969 6236 : cmpw(52)=3 ; dttyp(52)=4
970 : !rhoaug,vlocal
971 6236 : cfft(53)=2 ; dttyp(53)=8
972 6236 : cadd(53)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
973 : !rhowfr,rhowfg
974 6236 : cfft(53)=cfft(53)+2+nspden
975 6236 : if(mkmem==0)then
976 : ! cg_disk
977 0 : cmpw(54)=2*nspinor*mband ; dttyp(54)=8
978 : end if
979 : !eig_k, ek_k, enlx_k, grnl_k, occ_k, resid_k
980 6236 : cadd(56)=(14+3*natom)*mband ; dttyp(56)=8
981 : !ylm_k
982 6236 : cmpw(57)=mpsang*mpsang*useylm ; dttyp(57)=8
983 : !!PAW:cprj
984 : ! if (usepaw==1) then
985 : ! dttyp(58)=8
986 : ! do ii=1,ntypat
987 : ! cadd(58)=cadd(58)+2*nattyp(ii)*nkpt*nspinor*mband*nsppol*lmn_size(ii)/max(mpi_enreg%nproc_band,1)
988 : ! end do
989 : ! end if
990 :
991 : !(6) in vtorho----------------------------------------
992 :
993 : !doccde
994 6236 : cadd(60)=mband*nkpt*nsppol ; dttyp(60)=8
995 :
996 : !(6a) in vtorho----------------------------------------
997 : if(xmpi_paral==1)then
998 : ! Parallel case
999 : ! buffer1
1000 : ! buffer2
1001 6236 : if(occopt>=3 .and. occopt <=8) then
1002 2364 : dttyp(61)=8
1003 2364 : if(nsppol*nfft >= (13+3*natom)*mband*nkpt*nspden)then
1004 1554 : cfft(61)=2*nspden
1005 : else
1006 810 : cadd(61)=(13+3*natom)*mband*nkpt*nspden
1007 : end if
1008 : else
1009 3872 : cfft(61)=2*nspden ; dttyp(61)=8
1010 3872 : cadd(61)=9+3*natom+2+2*mband*nkpt*nspden
1011 : end if
1012 : end if
1013 :
1014 :
1015 : !(6b) in mkrho, called by vtorho--------------------------
1016 6236 : if(occopt>=3 .and. occopt <=8)then
1017 2364 : if(mkmem==0)then
1018 : ! cg_disk
1019 0 : cmpw(62)=2*nspinor*mband ; dttyp(62)=8
1020 : end if
1021 : ! cwavef
1022 2364 : cmpw(65)=2*nspinor ; dttyp(65)=8
1023 :
1024 : ! rhoaug, wfraug, work1 in fourwf
1025 2364 : cfft(66)=5 ; dttyp(66)=8
1026 2364 : cadd(66)=5*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
1027 : end if
1028 :
1029 : !(6c) in symrhg, called by vtorho--------------------------
1030 6236 : if(iscf>0)then
1031 5722 : cfft(67)=narr_fourdp ; dttyp(67)=8
1032 5722 : cadd(67)=narr_fourdp*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
1033 5722 : if(nsym>1)then
1034 : ! work1 in symrhg
1035 4955 : cfft(68)=2 ; dttyp(68)=8
1036 4955 : cadd(68)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
1037 : end if
1038 : end if
1039 :
1040 :
1041 : !(6d) and (6e) in suscep and dielmt, called by vtorho,
1042 : !see (10) and (11) -------------------------------
1043 :
1044 : !(6f) in pawmkrhoij or pawrhoij_symrhoij called by pawmkrho, called by vtorho--------
1045 : !only when paralellim over atoms is activated
1046 6236 : dttyp(63)=8
1047 6236 : if((usepaw==1) .and. ((iscf>0) .or. (iscf == -3) .and. mpi_enreg%nproc_atom>1 ))then
1048 2586 : do ii=1,ntypat
1049 1545 : cadd(63)=cadd(63)+nattyp(ii)*lmn2_size(ii)*rhoij_nspden*pawcpxocc*qphase_rhoij ! Rhoij_gather and related data
1050 7781 : cadd(63)=cadd(63)+nattyp(ii)*(2+lmn2_size(ii)) ! Rhoij_gather (rhoijselect, ...)
1051 : end do
1052 : end if
1053 :
1054 : !(7) in vtowfk----------------------------------------
1055 :
1056 : !evec
1057 6236 : cadd(71)=2*mband*mband ; dttyp(71)=8
1058 : !subham, subvnlx(if not PAW or if usefock_ACE)
1059 6236 : cadd(72)=(1+usepaw)*mband*(mband+1) ; dttyp(72)=8
1060 : !gkpsq
1061 6236 : cmpw(73)=1 ; dttyp(73)=8
1062 : !ffnl
1063 6236 : cmpw(74)=2*ntypat*lmnmax ; dttyp(74)=8
1064 : !ph3d
1065 13741 : matblk=min(NLO_MINCAT,maxval(nattyp))
1066 6236 : if(nloalg(2)<=0)matblk=natom
1067 6236 : cmpw(75)=2*matblk ; dttyp(75)=8
1068 : !gsc(if PAW)
1069 : ! cmpw(76)=2*mband*nspinor*usepaw ; dttyp(76)=8
1070 : !Note : matvnl and mat1 do not belong to a chain defined until now
1071 : !
1072 6236 : if(occopt<3 .and. iscf>0)then
1073 : ! cwavef
1074 3426 : cmpw(77)=2*nspinor ; dttyp(77)=8
1075 : ! wfraug
1076 3426 : cfft(78)=2 ; dttyp(78)=8
1077 3426 : cadd(78)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
1078 : ! work1 in fourwf
1079 3426 : cfft(79)=2 ; dttyp(79)=8
1080 3426 : cadd(79)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
1081 : end if
1082 :
1083 :
1084 : !(8) in cgwf_cprj-------------------------------------
1085 :
1086 : !conjgr, direc, direc_tmp, gvnlx
1087 6236 : cmpw(81)=2*4*nspinor ; dttyp(81)=8
1088 : ! cwavef_r,direc_r
1089 6236 : cfft(82)=2*2*nspinor ; dttyp(82)=8
1090 :
1091 : !(8) in cgwf------------------------------------------
1092 :
1093 : !!conjgr, cwavef, direc, gh_direc, gvnlx_direc
1094 : ! cmpw(81)=2*5*nspinor ; dttyp(81)=8
1095 : !!ghc,gvnlxc
1096 : ! cmpw(82)=2*2*nspinor ; dttyp(82)=8
1097 : !!PAW: scwavef,direc_tmp,ghc_all
1098 : ! cmpw(83)=2*(2+mband)*nspinor*usepaw ; dttyp(83)=8
1099 :
1100 :
1101 : !(9a) in getghc and fourwf----------------------------
1102 :
1103 : !work (in getghc)
1104 6236 : cfft(91)=2 ; dttyp(91)=8
1105 6236 : cadd(92)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
1106 : !work1 (in fourwf)
1107 6236 : cfft(92)=2 ; dttyp(92)=8
1108 : cadd(92)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
1109 :
1110 : !(9b) in getghc, nonlop and opernl--------------------
1111 6236 : mincat=min(NLO_MINCAT,natom-ntypat+1)
1112 6236 : if (useylm==0) then ! ===== nonlop_pl
1113 : ! gxa (in nonlop)
1114 5098 : cadd(94)=2*20*mincat*2 ; dttyp(94)=8
1115 : ! dgxdt (in nonlop) !MT20072002: not allocated in getghc !!
1116 5098 : if (optforces==1) then
1117 388 : cadd(95)=2*3*20*mincat*2 ; dttyp(95)=8
1118 : end if
1119 : ! teffv (in opernl4 - no distinction is made for opernl, opernl2 or opernl3)
1120 : ! kpgx, ffkg
1121 : ! here, evaluate an upper value, with nproj=2, p,d and f orbitals, but not
1122 : ! considering the stress, since it will be called outside of the main chain
1123 5098 : cadd(97)=NLO_MBLKPW*40 ; dttyp(97)=8
1124 : ! kpg if nloalg(3)=1
1125 5098 : cadd(98)=3*mpw*nloalg(3) ; dttyp(98)=8
1126 : else ! ===== nonlop_ylm
1127 : ! gx + gxfac + gxfac_sij
1128 : ! cadd(94)=2*lmnmax*mincat*(mpw+1+usepaw) ; dttyp(94)=8
1129 1138 : cmpw(94)=2*lmnmax*mincat ; dttyp(94)=8
1130 1138 : cadd(99)=2*lmnmax*mincat*(1+usepaw) ; dttyp(99)=8
1131 : ! kpg
1132 1138 : cmpw(95)=3 ; dttyp(95)=8
1133 : ! indlmn_typ, ffnl_typ
1134 1138 : cadd(96)=lmnmax*6; dttyp(96)=4
1135 : ! ffnl_typ
1136 1138 : cmpw(97)=lmnmax; dttyp(97)=8
1137 : ! opernla_ylm: scalar,scali
1138 1138 : cmpw(98)=2; dttyp(98)=8
1139 : end if
1140 :
1141 : !(10) in suscep and suskmm ----------------------------
1142 :
1143 6236 : if(modulo(iprcel,100)>=20.and.modulo(iprcel,100)<70)then
1144 : ! Variables allocated in suscep
1145 39 : if(mkmem==0)then
1146 : ! cg_disk
1147 0 : cmpw(101)=2*mband ; dttyp(101)=8
1148 : end if
1149 39 : if(occopt>=3)then
1150 : ! drhode
1151 24 : cadd(103)=2*npwdiel*nsppol ; dttyp(103)=8
1152 : end if
1153 : ! rhoextrap (always included, although it appears only when extrap==1)
1154 39 : cadd(104)=ndiel456 ; dttyp(104)=8
1155 :
1156 : ! Variables allocated in suskmm
1157 : ! cwavef
1158 39 : cmpw(106)=2 ; dttyp(106)=8
1159 : ! rhoaug, wfraug
1160 39 : cadd(107)=3*ndiel456 ; dttyp(107)=8
1161 : ! wfprod
1162 39 : cadd(108)=2*npwdiel ; dttyp(108)=8
1163 : ! wfrspa1, wfrspa2
1164 39 : cadd(109)=4*ndiel456*nbnd_in_blk ; dttyp(109)=8
1165 :
1166 : end if
1167 :
1168 : !(11) in dielmt ---------------------------------------
1169 :
1170 6236 : if(modulo(iprcel,100)>=20.and.modulo(iprcel,100)<70)then
1171 : ! dielh,dielvec,eig_diel,zhpev1,zhpev2
1172 : cadd(111)=3*npwdiel*npwdiel &
1173 39 : & +9*npwdiel ; dttyp(111)=8
1174 : end if
1175 :
1176 : !(12) in tddft ---------------------------------------
1177 :
1178 6236 : if(iscf==-1)then
1179 22 : if(mkmem/=0)then
1180 : ! cg_disk
1181 22 : cmpw(121)=2*mband ; dttyp(121)=8
1182 : end if
1183 : ! cwavef
1184 22 : cmpw(124)=2*mband ; dttyp(124)=8
1185 : ! rhoaug,wfraug,wfrspa
1186 22 : cadd(125)=(2+mband)*ndiel456 ; dttyp(125)=8
1187 : end if
1188 :
1189 : !--------------------------------------------------------------------------
1190 :
1191 9422596 : chain(:,:)=.true.
1192 :
1193 : !Define the main chain version a (fourwf)
1194 130956 : chain(31:50,1)=.false.
1195 74832 : chain(60:70,1)=.false.
1196 31180 : chain(77:80,1)=.false.
1197 56124 : chain(93:100,1)=.false.
1198 318036 : chain(101:marrays,1)=.false.
1199 :
1200 : !Define the main chain version b (nonlop+opernl)
1201 130956 : chain(31:50,2)=.false.
1202 74832 : chain(60:70,2)=.false.
1203 31180 : chain(77:80,2)=.false.
1204 18708 : chain(91:92,2)=.false.
1205 318036 : chain(101:marrays,2)=.false.
1206 :
1207 : !Define the XC chain ( 31:40 belong only to this chain)
1208 692196 : chain(41:marrays,3)=.false.
1209 :
1210 : !Define the mkrho chain ( 62:66 and 76:77 belong only to this chain)
1211 : !is it sure that they have to be summed ?)
1212 130956 : chain(31:50,4)=.false.
1213 62360 : chain(51:59,4)=.false.
1214 6236 : chain(61 ,4)=.false.
1215 31180 : chain(67:70,4)=.false.
1216 505116 : chain(71:marrays,4)=.false.
1217 31180 : chain(77:80,4)=.true.
1218 :
1219 : !Define the fourdp chain ( 67:70 belong only to this chain)
1220 130956 : chain(31:50,5)=.false.
1221 106012 : chain(51:66,5)=.false.
1222 6236 : chain(60 ,5)=.true.
1223 505116 : chain(71:marrays,5)=.false.
1224 :
1225 : !Define the parallel k-point chain ( 61 belong only to this chain )
1226 130956 : chain(31:50,6)=.false.
1227 62360 : chain(51:59,6)=.false.
1228 62360 : chain(62:70,6)=.false.
1229 505116 : chain(71:marrays,6)=.false.
1230 :
1231 : !Define the newvtr chain ( 41:50 belong only to this chain)
1232 68596 : chain(31:40,7)=.false.
1233 629836 : chain(51:marrays,7)=.false.
1234 :
1235 : !Define the suscep chain ( 101:110 belong only to this chain)
1236 754556 : chain(31:marrays,8)=.false.
1237 6236 : chain(60 ,8)=.true.
1238 68596 : chain(101:110,8)=.true.
1239 :
1240 : !Define the dielmt chain ( 111:120 belong only to this chain)
1241 754556 : chain(31:marrays,9)=.false.
1242 6236 : chain(60 ,9)=.true.
1243 68596 : chain(111:120,9)=.true.
1244 :
1245 : !Define the tddft chain ( 121:130 belong only to this chain)
1246 754556 : chain(31:marrays,10)=.false.
1247 6236 : chain(60 ,10)=.true.
1248 68596 : chain(121:130,10)=.true.
1249 :
1250 : !The memory needed for each chain has been computed
1251 : !-------------------------------------------------------------------------
1252 : !Still need some auxiliary data : estimate the disk space
1253 : !or the maximum segment size.
1254 :
1255 : !XG030513 : MPIWF need to multiply mbdiskwf by the number of processors
1256 : !in the WF group. For the time being, nprocwf=1
1257 6236 : nprocwf=mpi_enreg%nproc_fft
1258 :
1259 67157 : mbdiskwf=(8*two*mpw*nprocwf*sum(nband(1:nkpt*nsppol)))/1024._dp**2 + 0.002_dp
1260 6236 : mbdiskpd=(8*nfftf*nsppol)/1024._dp**2 + 0.002_dp
1261 :
1262 : !Determine the largest array out of cg (cg_disk), f_fftgr (f_fftgr_disk), or pawfgrtab%gylm
1263 6236 : if(mkmem==0)then
1264 0 : mbcg=(8*2*mpw*mband)/1024._dp**2 + 0.002_dp
1265 : else
1266 6236 : mbcg=(8*2*mpw*mband*mkmem*nsppol)/1024._dp**2 + 0.002_dp
1267 : end if
1268 6236 : if(mffmem==0)then
1269 0 : if (pawmixdg==1) then
1270 0 : mbf_fftgr=(8*nfftf*n_fftgr)/1024._dp**2 + 0.002_dp
1271 : else
1272 0 : mbf_fftgr=(8*nfft*n_fftgr)/1024._dp**2 + 0.002_dp
1273 : end if
1274 : else
1275 6236 : if (pawmixdg==1) then
1276 189 : mbf_fftgr=(8*nfftf*n_fftgr*nsppol*mffmem)/1024._dp**2 + 0.002_dp
1277 : else
1278 6047 : mbf_fftgr=(8*nfft*n_fftgr*nsppol*mffmem)/1024._dp**2 + 0.002_dp
1279 : end if
1280 : end if
1281 6236 : if(usepaw==1)then
1282 1064 : mbgylm=0
1283 2638 : do ii=1,ntypat ! pawfgrtab
1284 1574 : jj=(1+int(nfftf*four_pi/(three*ucvol)*rshp(ii)**3))
1285 : mbgylm=mbgylm+my_nattyp(ii)*jj &
1286 : & *( l_size(ii)**2*pawstgylm & ! %gylm (if pawstgylm=1)
1287 : & +3*max((optforces+1)/2,optstress)*l_size(ii)**2*pawstgylm& ! %gylmgr (if pawstgylm=1)
1288 : & +3*optstress*pawstgylm& ! %rfgd (if pawstgylm=1)
1289 2638 : & +3*(1-pawstgylm) ) ! %rfgd (if pawstgylm=0)
1290 : end do
1291 1064 : mbgylm=8*mbgylm/1024._dp**2 + 0.002_dp
1292 : else
1293 5172 : mbgylm=0
1294 : end if
1295 :
1296 : !-------------------------------------------------------------------------
1297 6236 : ABI_FREE(my_nattyp)
1298 6236 : ABI_FREE(basis_size)
1299 6236 : ABI_FREE(l_size)
1300 6236 : ABI_FREE(lmn_size)
1301 6236 : ABI_FREE(lmn2_size)
1302 6236 : ABI_FREE(mesh_size)
1303 6236 : ABI_FREE(pawver)
1304 6236 : ABI_FREE(shape_type)
1305 6236 : ABI_FREE(rshp)
1306 :
1307 : !---------------------------------------------------------------------
1308 : !Now, analyze the data
1309 :
1310 : call memana(cadd,cfft,cfftf,chain,cmpw,dttyp,iout,iprcel,iscf,&
1311 : & marrays,mbcg,mbdiskpd,mbdiskwf,mbf_fftgr,mbgylm,mffmem,&
1312 6236 : & mpw,natom,nchain,nfft,nfftf,occopt,option,prtvol)
1313 :
1314 6236 : end subroutine memory
1315 : !!***
1316 :
1317 : !!****f* m_memeval/memana
1318 : !! NAME
1319 : !! memana
1320 : !!
1321 : !! FUNCTION
1322 : !! Analysis of the memory and disk space needed for the job,
1323 : !! thanks to the data computed in the calling routine: for each
1324 : !! array, the number of blocks of size mpw or nfft bytes, and the
1325 : !! additional memory occupation;
1326 : !! the list of arrays that are used for each chain.
1327 : !!
1328 : !! According to the value of the option variable,
1329 : !! the routine will eventually try to allocate this amount of memory,
1330 : !! and if it fails, estimate the maximum value nfft compatible with
1331 : !! the available memory.
1332 : !!
1333 : !! INPUTS
1334 : !! cadd(marrays)= count of bytes needed in addition of cmpw, cfftc and cfft.
1335 : !! cfft(marrays) =for each array, count of blocks of size nfft bytes (coarse grid, if PAW)
1336 : !! cfftf(marrays)=for each array, count of blocks of size nfft bytes (fine grid, if PAW)
1337 : !! chain(marrays,nchain)=logical variable, that informs whether an array
1338 : !! belongs to a given chain.
1339 : !! cmpw(marrays)=for each array, count of blocks of size mpw bytes.
1340 : !! dttyp(marrays)=datatype of the array : 4 for integers, 8 for real(dp)
1341 : !! iout=unit number for output of formatted data.
1342 : !! iprcel=govern the choice of preconditioner for the SCF cycle
1343 : !! iscf=governs the choice of SCF algorithm, or non-SCF calculation.
1344 : !! marrays=maximal number of arrays (or group of arrays) to be monitored.
1345 : !! mbcg=number of MB needed for the cg array.
1346 : !! mbdiskpd=number of MB needed to store a density or potential file on disk
1347 : !! mbdiskwf=number of MB needed to store a wavefunction file on disk
1348 : !! mbf_fftgr=number of MB needed for the f_fftgr array.
1349 : !! mbgylm=number of MB needed for the pawfgrtab%gylm array (paw only)
1350 : !! mffmem =governs the number of FFT arrays which are fit in core memory
1351 : !! mpw =maximum number of planewaves in basis sphere (large number)
1352 : !! natom =number of atoms in unit cell
1353 : !! nchain=number of chains to be used in the estimation of memory.
1354 : !! nfft =(effective) number of FFT grid points (for one processor) (coarse grid, if PAW)
1355 : !! nfftf=(effective) number of FFT grid points (for one processor) (fine grid, if PAW)
1356 : !! occopt=option for occupation numbers. If 3<=occopt<=8, varying occupation
1357 : !! option : if 0 , no test of available memory
1358 : !! if 1 , the routine tries to allocate the estimated memory, for testing
1359 : !! purposes, and if a failure occurs, the routine stops.
1360 : !! if 2 , like 1, but before stopping, the routine will provide
1361 : !! an estimation of the available memory.
1362 : !! prtvol=control print volume
1363 : !!
1364 : !! OUTPUT
1365 : !! (only writing)
1366 : !!
1367 : !! SOURCE
1368 :
1369 6954 : subroutine memana(cadd,cfft,cfftf,chain,cmpw,dttyp,iout,iprcel,iscf,&
1370 : & marrays,mbcg,mbdiskpd,mbdiskwf,mbf_fftgr,mbgylm,mffmem,&
1371 : & mpw,natom,nchain,nfft,nfftf,occopt,option,prtvol)
1372 :
1373 : !Arguments ------------------------------------
1374 : !scalars
1375 : integer,intent(in) :: iout,iprcel,iscf,marrays,mffmem,mpw,natom,nchain
1376 : integer,intent(in) :: nfft,nfftf,occopt,option,prtvol
1377 : real(dp),intent(in) :: mbcg,mbdiskpd,mbdiskwf,mbf_fftgr,mbgylm
1378 : !arrays
1379 : integer,intent(in) :: dttyp(marrays)
1380 : logical,intent(in) :: chain(marrays,nchain)
1381 : real(dp),intent(in) :: cadd(marrays),cfft(marrays),cfftf(marrays),cmpw(marrays)
1382 :
1383 : !Local variables-------------------------------
1384 : !scalars
1385 : integer :: biggest,ichain,ier,ier1,ier2,ier3,ier4,ier5,ier6,ier7,ier8,ii
1386 : !integer :: jj,kk
1387 : integer :: mu,nmbytes,nquarter_mbytes,quit
1388 : real(dp) :: mbbigarr,mbbiggest
1389 : character(len=500) :: msg
1390 : !arrays
1391 6954 : real(dp),allocatable :: bigarray(:,:),bigarray1(:,:),bigarray2(:,:)
1392 6954 : real(dp),allocatable :: bigarray3(:,:),bigarray4(:,:),bigarray5(:,:)
1393 6954 : real(dp),allocatable :: bigarray6(:,:),bigarray7(:,:),bigarray8(:,:)
1394 6954 : real(dp),allocatable :: cdpadd(:),cdpfft(:),cdpfftf(:),cdpmpw(:)
1395 6954 : real(dp),allocatable :: cintfft(:),cintfftf(:),cintmpw(:),cintadd(:)
1396 6954 : real(dp),allocatable :: mbdpadd(:),mbdpfft(:),mbdpfftf(:)
1397 6954 : real(dp),allocatable :: mbdpmpw(:),mbintadd(:),mbintfft(:),mbintfftf(:)
1398 6954 : real(dp),allocatable :: mbintmpw(:),mbother(:),mbtot(:)
1399 :
1400 : ! **************************************************************************
1401 :
1402 : !write(std_out,*)' memana : nchain=',nchain
1403 :
1404 20862 : ABI_MALLOC(cdpfftf,(nchain))
1405 13908 : ABI_MALLOC(cdpfft,(nchain))
1406 13908 : ABI_MALLOC(cdpmpw,(nchain))
1407 13908 : ABI_MALLOC(cintfftf,(nchain))
1408 13908 : ABI_MALLOC(cintfft,(nchain))
1409 13908 : ABI_MALLOC(cintmpw,(nchain))
1410 13908 : ABI_MALLOC(cdpadd,(nchain))
1411 13908 : ABI_MALLOC(cintadd,(nchain))
1412 13908 : ABI_MALLOC(mbdpadd,(nchain))
1413 13908 : ABI_MALLOC(mbdpfftf,(nchain))
1414 13908 : ABI_MALLOC(mbdpfft,(nchain))
1415 13908 : ABI_MALLOC(mbdpmpw,(nchain))
1416 13908 : ABI_MALLOC(mbintadd,(nchain))
1417 13908 : ABI_MALLOC(mbintfftf,(nchain))
1418 13908 : ABI_MALLOC(mbintfft,(nchain))
1419 13908 : ABI_MALLOC(mbintmpw,(nchain))
1420 13908 : ABI_MALLOC(mbother,(nchain))
1421 13908 : ABI_MALLOC(mbtot,(nchain))
1422 :
1423 6954 : biggest=0
1424 6954 : mbbiggest=0.0_dp
1425 :
1426 : !For each chain, compute the number of bytes
1427 70750 : do ichain=1,nchain
1428 :
1429 : ! First, the number of integer or real(dp), fft, mpw or add blocks
1430 9633196 : cdpmpw(ichain) =sum(cmpw(:),MASK=(dttyp(:)==8).and.chain(:,ichain))
1431 9633196 : cintmpw(ichain)=sum(cmpw(:),MASK=(dttyp(:)==4).and.chain(:,ichain))
1432 9633196 : cdpfftf(ichain) =sum(cfftf(:),MASK=(dttyp(:)==8).and.chain(:,ichain))
1433 9633196 : cintfftf(ichain)=sum(cfftf(:),MASK=(dttyp(:)==4).and.chain(:,ichain))
1434 9633196 : cdpfft(ichain) =sum(cfft(:),MASK=(dttyp(:)==8).and.chain(:,ichain))
1435 9633196 : cintfft(ichain)=sum(cfft(:),MASK=(dttyp(:)==4).and.chain(:,ichain))
1436 9633196 : cdpadd(ichain) =sum(cadd(:),MASK=(dttyp(:)==8).and.chain(:,ichain))
1437 9633196 : cintadd(ichain)=sum(cadd(:),MASK=(dttyp(:)==4).and.chain(:,ichain))
1438 :
1439 : ! Compute the corresponding number of Mbytes
1440 63796 : mbdpmpw(ichain) =8*cdpmpw(ichain) *dble(mpw) /1024._dp**2
1441 63796 : mbintmpw(ichain)=4*cintmpw(ichain)*dble(mpw) /1024._dp**2
1442 63796 : mbdpfftf(ichain) =8*cdpfftf(ichain) *dble(nfftf)/1024._dp**2
1443 63796 : mbintfftf(ichain)=4*cintfftf(ichain)*dble(nfftf)/1024._dp**2
1444 63796 : mbdpfft(ichain) =8*cdpfft(ichain) *dble(nfft)/1024._dp**2
1445 63796 : mbintfft(ichain)=4*cintfft(ichain)*dble(nfft)/1024._dp**2
1446 63796 : mbdpadd(ichain) =8*cdpadd(ichain) /1024._dp**2
1447 63796 : mbintadd(ichain)=4*cintadd(ichain) /1024._dp**2
1448 63796 : mbother(ichain) =dble(231+6*natom)/1024._dp
1449 63796 : if(3<=occopt .and. occopt<=8)mbother(ichain)=dble(991+natom)/1024._dp
1450 :
1451 : ! Compute the total number of Mbytes
1452 : mbtot(ichain)=mbdpmpw(ichain)+mbintmpw(ichain)&
1453 : & +mbdpfftf(ichain)+mbintfftf(ichain)&
1454 : & +mbdpfft(ichain)+mbintfft(ichain)&
1455 63796 : & +mbdpadd(ichain)+mbintadd(ichain)+mbother(ichain)
1456 :
1457 : ! Select the biggest chain
1458 70750 : if(mbtot(ichain)>mbbiggest)then
1459 11031 : mbbiggest=mbtot(ichain)
1460 11031 : biggest=ichain
1461 : end if
1462 : end do
1463 : !When iprcel<20, the biggest chains cannot be number 8 or 9 ...
1464 6954 : if(modulo(iprcel,100)<20 .and. (biggest==8 .or. biggest==9))then
1465 0 : write(msg,'(a,a,a,a,i3,a,a,a)') ch10,&
1466 0 : & ' memana: BUG -',ch10,&
1467 0 : & ' The biggest chain is number',biggest,' while iprcel==20.',ch10,&
1468 0 : & ' This is not allowed.'
1469 0 : call wrtout(std_out,msg)
1470 : end if
1471 :
1472 : write(msg, '(a,f11.3,a)' ) &
1473 6954 : & 'P This job should need less than ',&
1474 13908 : & mbbiggest+tol10,' Mbytes of memory. '
1475 6954 : call wrtout(std_out,msg)
1476 6954 : call wrtout(iout,msg)
1477 :
1478 6954 : if(prtvol>=10)then
1479 245 : if(biggest==1)write(msg,'(a)')'P Max. in main chain + fourwf.f '
1480 245 : if(biggest==2)write(msg,'(a)')'P Max. in main chain + nonlop.f + opernl.f '
1481 245 : if(biggest==3)write(msg,'(a)')'P Max. in XC chain '
1482 245 : if(biggest==4)write(msg,'(a)')'P Max. in mkrho chain '
1483 245 : if(biggest==5)write(msg,'(a)')'P Max. in fourdp chain '
1484 245 : if(biggest==6)write(msg,'(a)')'P Max. in parallel k-point chain '
1485 245 : if(biggest==7)write(msg,'(a)')'P Max. in newvtr chain '
1486 245 : if(biggest==8)write(msg,'(a)')'P Max. in suscep chain '
1487 245 : if(biggest==9)write(msg,'(a)')'P Max. in dielmt chain '
1488 245 : if(biggest==10)write(msg,'(a)')'P Max. in tddft chain '
1489 245 : call wrtout(iout,msg)
1490 :
1491 : write(msg, '(a,i13,a,f11.3,a)' )&
1492 245 : & 'P',nint(cintmpw(biggest)),' blocks of mpw integer numbers, for',&
1493 490 : & mbintmpw(biggest)+tol10,' Mbytes. '
1494 245 : call wrtout(iout,msg)
1495 : write(msg, '(a,i13,a,f11.3,a)' )&
1496 245 : & 'P',nint(cdpmpw(biggest)),' blocks of mpw real(dp) numbers, for',&
1497 490 : & mbdpmpw(biggest)+tol10,' Mbytes. '
1498 245 : call wrtout(iout,msg)
1499 245 : if (nfft==nfftf) then
1500 225 : if(mbintfft(biggest)+mbintfftf(biggest)>0.001)then
1501 : write(msg, '(a,i13,a,f11.3,a)' )&
1502 149 : & 'P',nint(cintfft(biggest)+cintfftf(biggest)),' blocks of nfft integer numbers, for',&
1503 298 : & mbintfft(biggest)+mbintfftf(biggest)+tol10,' Mbytes. '
1504 149 : call wrtout(iout,msg)
1505 : end if
1506 : write(msg, '(a,i13,a,f11.3,a)' )&
1507 225 : & 'P',nint(cdpfft(biggest)+cdpfftf(biggest)),' blocks of nfft real(dp) numbers, for',&
1508 450 : & mbdpfft(biggest)+mbdpfftf(biggest)+tol10,' Mbytes. '
1509 225 : call wrtout(iout,msg)
1510 : else
1511 20 : if(mbintfftf(biggest)>0.001)then
1512 : write(msg, '(a,i13,a,f11.3,a)' )&
1513 0 : & 'P',nint(cintfftf(biggest)),' blocks of nfft (fine grid) integer numbers, for',&
1514 0 : & mbintfftf(biggest)+tol10,' Mbytes. '
1515 0 : call wrtout(iout,msg)
1516 : end if
1517 : write(msg, '(a,i13,a,f11.3,a)' )&
1518 20 : & 'P',nint(cdpfftf(biggest)),' blocks of nfft (fine grid) real(dp) numbers, for',&
1519 40 : & mbdpfftf(biggest)+tol10,' Mbytes. '
1520 20 : call wrtout(iout,msg)
1521 20 : if(mbintfft(biggest)>0.001)then
1522 : write(msg, '(a,i13,a,f11.3,a)' )&
1523 20 : & 'P',nint(cintfft(biggest)),' blocks of nfft (coarse grid) integer numbers, for',&
1524 40 : & mbintfft(biggest)+tol10,' Mbytes. '
1525 20 : call wrtout(iout,msg)
1526 : end if
1527 : write(msg, '(a,i13,a,f11.3,a)' )&
1528 20 : & 'P',nint(cdpfft(biggest)),' blocks of nfft (coarse grid) real(dp) numbers, for',&
1529 40 : & mbdpfft(biggest)+tol10,' Mbytes. '
1530 20 : call wrtout(iout,msg)
1531 : end if
1532 245 : if(mbintadd(biggest)>0.001)then
1533 107 : write(msg, '(a,13x,a,f11.3,a)' )'P',' Additional integer numbers, for',mbintadd(biggest)+tol10,' Mbytes. '
1534 107 : call wrtout(iout,msg)
1535 : end if
1536 245 : write(msg, '(a,13x,a,f11.3,a)' )'P',' Additional real(dp) numbers, for',mbdpadd(biggest)+tol10,' Mbytes. '
1537 245 : call wrtout(iout,msg)
1538 245 : write(msg, '(a,13x,a,f11.3,a)' )'P',' With residue estimated to be ',mbother(biggest)+tol10,' Mbytes. '
1539 245 : call wrtout(iout,msg)
1540 245 : write(msg, '(a)' )'P'
1541 245 : call wrtout(iout,msg)
1542 245 : write(msg, '(a)' )'P Comparison of the memory needs of different chains'
1543 245 : call wrtout(iout,msg)
1544 :
1545 245 : write(msg, '(a,f11.3,a)' )'P Main chain + fourwf.f ',mbtot(1)+tol10,' Mbytes. '
1546 245 : call wrtout(iout,msg)
1547 245 : write(msg, '(a,f11.3,a)' )'P Main chain + nonlop.f + opernl.f',mbtot(2)+tol10,' Mbytes. '
1548 245 : call wrtout(iout,msg)
1549 :
1550 : ! The next chains are not defined in the RF case.
1551 245 : if(nchain>2)then
1552 194 : write(msg, '(a,f11.3,a)' )'P XC chain ',mbtot(3)+tol10,' Mbytes. '
1553 194 : call wrtout(iout,msg)
1554 : write(msg, '(a,f11.3,a)' )&
1555 194 : & 'P mkrho chain ',mbtot(4)+tol10,' Mbytes. '
1556 194 : call wrtout(iout,msg)
1557 : write(msg, '(a,f11.3,a)' )&
1558 194 : & 'P fourdp chain ',mbtot(5)+tol10,' Mbytes. '
1559 194 : call wrtout(iout,msg)
1560 : if(xmpi_paral==1)then
1561 : write(msg, '(a,f11.3,a)' )&
1562 194 : & '- parallel k-point chain ',mbtot(6)+tol10,' Mbytes. '
1563 194 : call wrtout(iout,msg)
1564 : end if
1565 : write(msg, '(a,f11.3,a)' )&
1566 194 : & 'P newvtr chain ',mbtot(7)+tol10,' Mbytes. '
1567 194 : call wrtout(iout,msg)
1568 194 : if(modulo(iprcel,100)>=20.and.modulo(iprcel,100)<70)then
1569 : write(msg, '(a,f11.3,a)' )&
1570 16 : & 'P suscep chain ',mbtot(8)+tol10,' Mbytes. '
1571 16 : call wrtout(iout,msg)
1572 : write(msg, '(a,f11.3,a)' )&
1573 16 : & 'P dielmt chain ',mbtot(9)+tol10,' Mbytes. '
1574 16 : call wrtout(iout,msg)
1575 : end if
1576 194 : if(iscf==-1)then
1577 : write(msg, '(a,f11.3,a)' )&
1578 0 : & 'P tddft chain ',mbtot(10)+tol10,' Mbytes. '
1579 : end if
1580 : end if ! nchain>2
1581 :
1582 : end if
1583 :
1584 : !--------------------------------------------------------------------
1585 :
1586 6954 : write(msg, '(a)' ) ' Rough estimation (10% accuracy) of disk space for files :'
1587 6954 : call wrtout(iout,msg)
1588 6954 : call wrtout(std_out,msg)
1589 :
1590 : write(msg, '(a,f11.3,a,a,f11.3,a)' ) &
1591 6954 : & '_ WF disk file :',mbdiskwf+tol10,' Mbytes ;',&
1592 13908 : & ' DEN or POT disk file :',mbdiskpd+tol10,' Mbytes.'
1593 6954 : call wrtout(iout,msg)
1594 6954 : call wrtout(std_out,msg)
1595 :
1596 6954 : if(mffmem==0 .and. iscf>0)then
1597 : if(iscf==1)then
1598 : write(msg, '(a,a,a)' )&
1599 0 : & ' mffmem==0, iscf==1 => use of 1 FFT temporary disk file,',ch10,&
1600 0 : & ' 5 times bigger than a DEN file.'
1601 : else if(iscf==2.or.iscf==12)then
1602 : write(msg, '(a,a,a)' )&
1603 0 : & ' mffmem==0, iscf==2 => use of 1 FFT temporary disk file,',ch10,&
1604 0 : & ' 3 times bigger than a DEN file.'
1605 : else if(iscf==3.or.iscf==13)then
1606 : write(msg, '(a,a,a)' )&
1607 0 : & ' mffmem==0, iscf==3 => use of 1 FFT temporary disk file,',ch10,&
1608 0 : & ' 4 times bigger than a DEN file.'
1609 : else if(iscf==4.or.iscf==14)then
1610 : write(msg, '(a,a,a)' )&
1611 0 : & ' mffmem==0, iscf==4 => use of 1 FFT temporary disk file,',ch10,&
1612 0 : & ' 6 times bigger than a DEN file.'
1613 : else if(iscf==5)then
1614 : write(msg, '(a,a,a)' )&
1615 0 : & ' mffmem==0, iscf==5 => use of 1 FFT temporary disk file,',ch10,&
1616 0 : & ' 10 times bigger than a DEN file.'
1617 : else if(iscf==6)then
1618 : write(msg, '(a,a,a)' )&
1619 0 : & ' mffmem==0, iscf==6 => use of 1 FFT temporary disk file,',ch10,&
1620 0 : & ' 10 times bigger than a DEN file.'
1621 : else if(iscf==7.or.iscf==17)then
1622 : write(msg, '(a,a,a)' )&
1623 0 : & ' mffmem==0, iscf==7 => use of 1 FFT temporary disk file,',ch10,&
1624 0 : & ' (2+2*npulayit) times bigger than a DEN file.'
1625 : end if
1626 0 : call wrtout(iout,msg)
1627 0 : call wrtout(std_out,msg)
1628 : end if
1629 :
1630 : !Temporary msg - estimation of PAW specific data has to be done...
1631 : !Have to add the usepaw argument to use this.
1632 : !if (usepaw==1) then
1633 : !write(msg,'(5a)') ' WARNING: You are using PAW formalism;',ch10,&
1634 : !& ' Above estimations do not take PAW',ch10,&
1635 : !& ' specific data into account !'
1636 : !call wrtout(iout,msg)
1637 : !call wrtout(std_out,msg)
1638 : !end if
1639 :
1640 563274 : write(msg,'(80a,a)') ('=',mu=1,80),ch10
1641 6954 : call wrtout(iout,msg)
1642 6954 : call wrtout(std_out,msg)
1643 :
1644 : !--------------------------------------------------------------------
1645 : !Here, each processor must test its memory, so use
1646 : !the PERS mode for error msgs, followed by synchronisation
1647 :
1648 6954 : mbbigarr=max(mbf_fftgr,mbcg,mbgylm)
1649 6954 : if(mbbigarr==mbcg) then
1650 1317 : write(msg, '(a,f12.4,a)' ) ' Biggest array : cg(disk), with',mbcg+tol10,' MBytes.'
1651 5637 : else if (mbbigarr==mbf_fftgr) then
1652 5164 : write(msg, '(a,f12.4,a)' ) ' Biggest array : f_fftgr(disk), with',mbf_fftgr+tol10,' MBytes.'
1653 473 : else if (mbbigarr==mbgylm)then
1654 473 : write(msg, '(a,f12.4,a)' ) ' Biggest array : pawfgrtab%gylm(gr), with',mbgylm+tol10,' MBytes.'
1655 : end if
1656 6954 : call wrtout(std_out,msg)
1657 :
1658 : !if (mpi_enreg%my_nimage>1) then
1659 : !write(msg, '(a,f12.4,a)' ) &
1660 : !& ' These estimations take the distribution over replicas (images) of the cell into account.'
1661 : !call wrtout(std_out,msg)
1662 : !end if
1663 :
1664 6954 : quit=0
1665 :
1666 6954 : if(option>=1)then
1667 :
1668 : ! Test the ability to allocate the biggest array
1669 6463 : nquarter_mbytes=4.0_dp*mbbigarr+1.0_dp
1670 19389 : ABI_STAT_MALLOC(bigarray,(32*1024,nquarter_mbytes), ier)
1671 6463 : if(ier/=0)then
1672 : write(msg,'(a,f11.3,a,a,a,a,a,a,a)')&
1673 0 : & 'Test failed to allocate an array of',mbbigarr,' Mbytes',ch10,&
1674 0 : & 'It is not worth to continue ',ch10,&
1675 0 : & 'Action: modify input variable to fit the available memory,',ch10,&
1676 0 : & 'increase limit on maximal array size or set mem_test to 0 to disable this test.'
1677 0 : call wrtout(std_out,msg,'PERS')
1678 0 : if(option==1)then
1679 0 : ABI_ERROR_CLASS(msg, "MemanaError")
1680 : else
1681 0 : ABI_WARNING(msg)
1682 : quit=1
1683 : end if
1684 : end if
1685 : if(quit==0)then
1686 6463 : write(msg,'(a,f11.3,a)')' memana : allocated an array of',mbbigarr+tol10,' Mbytes, for testing purposes. '
1687 6463 : call wrtout(std_out,msg)
1688 : end if
1689 :
1690 6463 : ABI_SFREE(bigarray)
1691 :
1692 : ! Test the ability to allocate the needed total memory : use 8 segments,
1693 : ! hoping that the maximal segment size is not so much smaller than the
1694 : ! total memory
1695 6463 : nquarter_mbytes=0.5_dp*mbbiggest+1.0_dp
1696 19389 : ABI_STAT_MALLOC(bigarray1,(32*1024,nquarter_mbytes), ier1)
1697 12926 : ABI_STAT_MALLOC(bigarray2,(32*1024,nquarter_mbytes), ier2)
1698 12926 : ABI_STAT_MALLOC(bigarray3,(32*1024,nquarter_mbytes), ier3)
1699 12926 : ABI_STAT_MALLOC(bigarray4,(32*1024,nquarter_mbytes), ier4)
1700 12926 : ABI_STAT_MALLOC(bigarray5,(32*1024,nquarter_mbytes), ier5)
1701 12926 : ABI_STAT_MALLOC(bigarray6,(32*1024,nquarter_mbytes), ier6)
1702 12926 : ABI_STAT_MALLOC(bigarray7,(32*1024,nquarter_mbytes), ier7)
1703 12926 : ABI_STAT_MALLOC(bigarray8,(32*1024,nquarter_mbytes), ier8)
1704 :
1705 6463 : if(ier1/=0 .or. ier2/=0 .or. ier3/=0 .or. ier4/=0 .or. ier5/=0 .or. ier6/=0 .or. ier7/=0 .or. ier8/=0) then
1706 : write(msg,'(a,f11.3,a,a,a,a,a,a,a)')&
1707 0 : & 'Test failed to allocate ',mbbiggest,' Mbytes',ch10,&
1708 0 : & 'It is not worth to continue ',ch10,&
1709 0 : & 'Action: modify input variables or submission parameters to fit the available memory,',ch10,&
1710 0 : & 'increase limit on available memory or set mem_test to 0 to disable this test.'
1711 0 : if(option==1)then
1712 0 : ABI_ERROR_CLASS(msg, "MemanaError")
1713 : else
1714 0 : ABI_WARNING(msg)
1715 : quit=1
1716 : end if
1717 : end if
1718 :
1719 6463 : if(quit==0)then
1720 : write(msg,'(a,f11.3,a,a,a)')&
1721 6463 : & ' memana: allocated ',mbbiggest,'Mbytes, for testing purposes. ',ch10,&
1722 12926 : & ' The job will continue.'
1723 6463 : call wrtout(std_out,msg)
1724 : end if
1725 6463 : ABI_SFREE(bigarray1)
1726 6463 : ABI_SFREE(bigarray2)
1727 6463 : ABI_SFREE(bigarray3)
1728 6463 : ABI_SFREE(bigarray4)
1729 6463 : ABI_SFREE(bigarray5)
1730 6463 : ABI_SFREE(bigarray6)
1731 6463 : ABI_SFREE(bigarray7)
1732 6463 : ABI_SFREE(bigarray8)
1733 :
1734 : end if
1735 :
1736 : !--------------------------------------------------------------------
1737 :
1738 6954 : if(option==2 .and. quit==1 )then
1739 :
1740 : ! Estimation of the available memory
1741 : !
1742 : ! A quarter of Mbyte is 256*1024/8 real(dp) numbers,
1743 : ! that is 32*1024 dp numbers.
1744 : ! One begins with the allocation of 4 Mbytes. If successful,
1745 : ! one increases that number, until the allocation is not successfull
1746 : ! any more. Unfortunately, on a P6 with the pghpf compiler, the
1747 : ! allocate instruction generate a core dump, instead of returning
1748 : ! an error code, so that this part of code has been made optional.
1749 :
1750 0 : nquarter_mbytes=16
1751 0 : nmbytes=nquarter_mbytes/4.0_dp
1752 :
1753 : ! With an increase ratio of 1.25_dp (see below), ii=5 leads to 9 MB,
1754 : ! ii=10 leads to 28 MB, ii=15 leads to 85 MB, ii=18 leads to 165 MB,
1755 : ! ii=30 is over 2 GB
1756 0 : do ii=1,30
1757 0 : ABI_STAT_MALLOC(bigarray,(32*1024,nquarter_mbytes), ier)
1758 0 : if(ier/=0)then
1759 0 : write(msg,'(a,i0,a)')' memana : failed to allocate ',nmbytes,' Mbytes'
1760 0 : call wrtout(std_out,msg,'PERS')
1761 0 : exit
1762 : end if
1763 0 : write(msg,'(a,i0,a)')' memana : succeeded to allocate ',nmbytes,' Mbytes'
1764 0 : call wrtout(std_out,msg,'PERS')
1765 : ! Here really test the space
1766 : ! do kk=1,nquarter_mbytes
1767 : ! do jj=1,32*1024,37
1768 : ! bigarray(jj,kk)=0.0_dp
1769 : ! end do
1770 : ! write(std_out,*)' memana : wrote ',kk,' quarter of mbytes'
1771 : ! end do
1772 0 : ABI_FREE(bigarray)
1773 0 : nquarter_mbytes=dble(nquarter_mbytes)*1.25_dp
1774 0 : nmbytes=nquarter_mbytes/4.0_dp
1775 : end do
1776 0 : ABI_SFREE(bigarray)
1777 :
1778 0 : ABI_ERROR_CLASS("in memana with option==2 .and. quit==1", "MemanaError")
1779 : end if ! End the test of the available memory
1780 :
1781 : !--------------------------------------------------------------------
1782 :
1783 6954 : ABI_FREE(cdpfftf)
1784 6954 : ABI_FREE(cdpfft)
1785 6954 : ABI_FREE(cdpmpw)
1786 6954 : ABI_FREE(cintfftf)
1787 6954 : ABI_FREE(cintfft)
1788 6954 : ABI_FREE(cintmpw)
1789 6954 : ABI_FREE(cdpadd)
1790 6954 : ABI_FREE(cintadd)
1791 6954 : ABI_FREE(mbdpadd)
1792 6954 : ABI_FREE(mbdpfftf)
1793 6954 : ABI_FREE(mbdpfft)
1794 6954 : ABI_FREE(mbdpmpw)
1795 6954 : ABI_FREE(mbintadd)
1796 6954 : ABI_FREE(mbintfftf)
1797 6954 : ABI_FREE(mbintfft)
1798 6954 : ABI_FREE(mbintmpw)
1799 6954 : ABI_FREE(mbother)
1800 6954 : ABI_FREE(mbtot)
1801 :
1802 6954 : end subroutine memana
1803 : !!***
1804 :
1805 : !!****f* m_memeval/memorf
1806 : !! NAME
1807 : !! memorf
1808 : !!
1809 : !! FUNCTION
1810 : !! Estimation of the memory needed for a response-function job.
1811 : !! According to the value of the option variable,
1812 : !! might also try to allocate this amount of memory, and if it fails,
1813 : !! might estimate the available memory.
1814 : !!
1815 : !! INPUTS
1816 : !! cplex=1 or 2, indicate whether the den and pot functions are real or complex
1817 : !! getcell=if non-zero, the values of acell and rprim are taken from
1818 : !! the output of another dataset
1819 : !! idtset=number of the current dataset
1820 : !! intxc=control xc quadrature
1821 : !! iout=unit number for output of formatted data.
1822 : !! iprcel=govern the choice of preconditioner for the SCF cycle
1823 : !! iscf=governs the choice of SCF algorithm, or non-SCF calculation.
1824 : !! jdtset=index of the current dataset
1825 : !! lmnmax=max. number of (l,m,n) components over all type of psps
1826 : !! lnmax =max. number of (l,n) components over all type of psps
1827 : !! mband =maximum number of bands
1828 : !! mffmem =governs the number of FFT arrays which are fit in core memory
1829 : !! mgfft =maximum single fft dimension
1830 : !! mkmems=number of k points which can fit in memory; set to 0 if use disk
1831 : !! the three values correspond to mkmem, mkqmem and mk1mem
1832 : !! mpi_enreg=information about MPI parallelization
1833 : !! mpssang is 1+maximum angular momentum for nonlocal pseudopotential
1834 : !! mpssoang is 1+maximum (spin*angular momentum) for nonlocal pseudopotential
1835 : !! mpw =maximum number of planewaves in basis sphere (large number)
1836 : !! mqgrid=maximum dimension of grid of q values for psp representations
1837 : !! natom =number of atoms in unit cell
1838 : !! nband(nkpt*nsppol)=number of bands at each k point, for each polarization
1839 : !! nfft =(effective) number of FFT grid points (for one processor)
1840 : !! ngfft(18)=contain all needed information about 3D FFT, see ~abinit/doc/variables/vargs.htm#ngfft
1841 : !! nkpt =number of k points
1842 : !! nloalg(3)=governs the choice of the algorithm for non-local operator.
1843 : !! nspden=number of spin-density components
1844 : !! nspinor=number of spinorial components of the wavefunctions
1845 : !! nsppol=number of channels for spin-polarization (1 or 2)
1846 : !! nsym =number of symmetry elements in space group
1847 : !! ntypat=number of types of atoms
1848 : !! n1xccc=dimension of xccc1d ; 0 if no XC core correction is used
1849 : !! occopt=option for occupation numbers. If 3<=occopt<=7, varying occupation
1850 : !! optddk=1 if ddk is computed during run
1851 : !! optphon=1 if phonons are computed during run
1852 : !! option : if 0 , no test of available memory
1853 : !! if 1 , the routine tries to allocate the estimated memory, for testing
1854 : !! purposes, and if a failure occurs, the routine stops.
1855 : !! if 2 , like 1, but before stopping, the routine will provide
1856 : !! an estimation of the available memory.
1857 : !! optstrs=1 if strain perturbation is computing during run
1858 : !! prtvol=control print volume
1859 : !! useylm=governs the way the nonlocal operator is to be applied:
1860 : !! 1=using Ylm, 0=using Legendre polynomials
1861 : !! gpu_option= GPU implementation to use, i.e. cuda, openMP, ... (0=not using GPU)
1862 : !! xclevel= level of the XC functional
1863 : !!
1864 : !! OUTPUT
1865 : !! (only writing)
1866 : !!
1867 : !! NOTES
1868 : !! for the estimation, it is only taken into account those
1869 : !! arrays that have some probability of being larger than 1000*8 bytes :
1870 : !! - All the arrays that have large numbers as one of their dimensions
1871 : !! (mqgrid, mpw, nfft, ngfft(4)*ngfft(5)*ngfft(6),n1xccc
1872 : !! or a constant larger than 1000)
1873 : !! - All the arrays that have a product of two moderately large numbers
1874 : !! (potential size above 30 : mband, mgfft, mkmems, natom, nkpt, nsym,
1875 : !! or a constant larger than 30)
1876 : !! After this estimation, an amount of (176 + 55 + 6*natom) Kbytes is added
1877 : !! to take into account the static arrays declared
1878 : !! in rhotoxc and daughter routines (at maximum 22*1000 dp numbers),
1879 : !! as well as other arrays like
1880 : !! character(len=500) :: msg (present in about 100 routines), or the different
1881 : !! arrays allocated in move.f, brdmin.f, gstate.f (xf array) or pspini.f
1882 : !! In the case 3<=occopt<=7 this amount is increased by 760 Kbytes
1883 : !! to take into account the arrays smdfun, occfun, entfun, workfun and xgrid,
1884 : !! declared in getnel
1885 : !!
1886 : !! The current version takes into account only :
1887 : !! 1) and 2) the "main chain" in its two slightly different versions :
1888 : !! driver - respfn - dfpt_looppert - dfpt_scfcv - dfpt_vtorho - dfpt_vtowfk -
1889 : !! dfpt_cgwf - getghc - fourwf or (nonlop+opernl)
1890 : !!
1891 : !! Also, it is assumed that the potentials are non-local, even if they
1892 : !! are local ! It would be necessary to update this routine
1893 : !! now that the beginning of psp files is read before
1894 : !! the present call (XG 980502)
1895 : !!
1896 : !! Some BIG approximations, not present in the GS corresponding routine
1897 : !! have been done : nsym=nsym1, nkpt=nkpt_rbz, mpw=mpw1 ...
1898 : !!
1899 : !! SOURCE
1900 :
1901 718 : subroutine memorf(cplex,n1xccc,getcell,idtset,intxc,iout,iprcel,&
1902 : & iscf,jdtset,lmnmax,lnmax,mband,mffmem,mgfft,&
1903 : & mkmems,mpi_enreg,mpsang,mpssoang,mpw,mqgrid,&
1904 718 : & natom,nband,nfft,ngfft,&
1905 : & nkpt,nloalg,nspden,nspinor,nsppol,nsym,ntypat,&
1906 : & occopt,optddk,optphon,option,optstrs,prtvol,useylm,gpu_option,xclevel)
1907 :
1908 : !Arguments ------------------------------------
1909 : !scalars
1910 : integer,intent(in) :: cplex,getcell,idtset,intxc,iout,iprcel,iscf
1911 : integer,intent(in) :: jdtset,lmnmax,lnmax,mband,mffmem,mgfft,mpsang
1912 : integer,intent(in) :: mpssoang,mpw,mqgrid,n1xccc,natom,nfft,nkpt
1913 : integer,intent(in) :: nspden,nspinor,nsppol,nsym,ntypat,occopt
1914 : integer,intent(in) :: optddk,option,optphon,optstrs,prtvol,useylm
1915 : integer,intent(in) :: gpu_option,xclevel
1916 : type(MPI_type),intent(in) :: mpi_enreg
1917 : !arrays
1918 : integer,intent(in) :: mkmems(3),nband(nkpt*nsppol),ngfft(18)
1919 : integer,intent(in) :: nloalg(3)
1920 :
1921 : !Local variables-------------------------------
1922 : !marrays= maximal number of arrays to be monitored (or group of arrays)
1923 : !cmpw(marrays)=count of blocks of size mpw bytes
1924 : !cfft(marrays)=number of blocks of size nfft bytes
1925 : !cadd(marrays)=additional storage needed (in bytes)
1926 : !dttyp(marrays)=datatype of the array : 4 for integers, 8 for real(dp)
1927 : !nchain= number of different chains of routines
1928 : !chain(marrays,nchain)=different chains of routines
1929 : !scalars
1930 : integer,parameter :: marrays=150,nchain=2
1931 : integer :: fftalgb,matblk,maxmkmem,mincat,mk1mem,mkmem,mkqmem,mu,n_fftgr
1932 : integer :: narr_fourdp,ngrad,nprocwf
1933 : integer :: my_natom
1934 : integer :: my_mband
1935 : real(dp) :: mbcg,mbdiskpd,mbdiskwf,mbf_fftgr,mbgylm
1936 : character(len=500) :: msg
1937 : character(len=1) :: firstchar
1938 : !arrays
1939 : integer :: dttyp(marrays)
1940 : real(dp) :: cadd(marrays),cfft(marrays),cmpw(marrays)
1941 718 : real(dp),allocatable :: cfft_dum(:)
1942 : logical :: chain(marrays,nchain)
1943 :
1944 : ! **************************************************************************
1945 :
1946 718 : if(option<0 .or. option>2)then
1947 0 : write(msg, '(a,i0,a)')'option= ',option,' while the only allowed values are 0, 1, or 2.'
1948 0 : ABI_BUG(msg)
1949 : end if
1950 :
1951 718 : firstchar=' ';if (gpu_option/=ABI_GPU_DISABLED) firstchar='_'
1952 718 : cmpw(:)=zero ; cfft(:)=zero ; cadd(:)=zero
1953 718 : dttyp(:)=0
1954 :
1955 718 : call wrtout(std_out,' memorf : analysis of memory needs ')
1956 :
1957 718 : if(jdtset>=100)then
1958 0 : write(msg,'(80a,a,a,i5,a)')('=',mu=1,80),ch10,&
1959 0 : ' Values of the parameters that define the memory need for DATASET',jdtset,' (RF).'
1960 718 : else if(jdtset/=0)then
1961 55971 : write(msg,'(80a,a,a,i3,a)')('=',mu=1,80),ch10,&
1962 56662 : ' Values of the parameters that define the memory need for DATASET',jdtset,' (RF).'
1963 : else
1964 2187 : write(msg,'(80a,a,a,a)')('=',mu=1,80),ch10,&
1965 2214 : ' Values of the parameters that define the memory need of the present run',' (RF).'
1966 : end if
1967 718 : call wrtout(iout,msg)
1968 718 : call wrtout(std_out,msg)
1969 :
1970 718 : mkmem=mkmems(1)
1971 718 : mkqmem=mkmems(2)
1972 718 : mk1mem=mkmems(3)
1973 718 : my_natom=natom;if (mpi_enreg%nproc_atom>1) my_natom=mpi_enreg%my_natom
1974 : ! TODO: this does not work yet, as nproc_band is not initialized in the DFPT case (paralkgb is 0)
1975 : ! solution: around src/57_iovars/m_mpi_setup.F90 line 1341, update to give nproc_band a value
1976 718 : my_mband = CEILING(dble(mband)/ max(mpi_enreg%nproc_band,1))
1977 :
1978 : write(msg,'( 4(a,i8),a,4(a,i8) )' ) &
1979 718 : & ' intxc =',intxc ,' iscf =',iscf,&
1980 718 : & ' lmnmax =',lmnmax ,' lnmax =',lnmax,ch10,&
1981 718 : & ' mgfft =',mgfft,' mpssoang =',mpssoang,&
1982 1436 : & ' mqgrid =',mqgrid,' natom =',natom
1983 718 : call wrtout(iout,msg)
1984 718 : call wrtout(std_out,msg)
1985 :
1986 : write(msg,'( 4(a,i8),a,4(a,i8),a,4(a,i8) )' ) &
1987 718 : & ' nloc_mem =',nloalg(2)*(nloalg(3)+1),' nspden =',nspden ,&
1988 718 : & ' nspinor =',nspinor,' nsppol =',nsppol ,ch10,&
1989 718 : & ' nsym =',nsym,' n1xccc =',n1xccc ,&
1990 718 : & ' ntypat =',ntypat,' occopt =',occopt ,ch10,&
1991 1436 : & ' xclevel =',xclevel
1992 718 : call wrtout(iout,msg)
1993 718 : call wrtout(std_out,msg)
1994 :
1995 : write(msg,'(4(3(a,i12),a))') &
1996 718 : & '- mband =',mband ,' mffmem =',mffmem,&
1997 718 : & ' mkmem =',mkmem ,ch10,&
1998 718 : & '- mkqmem =',mkqmem ,' mk1mem =',mk1mem,&
1999 718 : & ' mpw =',mpw ,ch10,&
2000 1436 : & ' nfft =',nfft ,' nkpt =',nkpt
2001 718 : call wrtout(iout,msg)
2002 718 : call wrtout(std_out,msg)
2003 :
2004 : write(msg,'(4(3(a,i12),a))') &
2005 718 : & '- my_mband =',my_mband
2006 718 : call wrtout(iout,msg)
2007 718 : call wrtout(std_out,msg)
2008 :
2009 718 : if (my_natom/=natom)then
2010 36 : write(msg,'(a,i10)') 'Pmy_natom=',my_natom
2011 36 : call wrtout(iout,msg)
2012 36 : call wrtout(std_out,msg)
2013 : end if
2014 :
2015 58158 : write(msg,'(80a)') ('=',mu=1,80)
2016 718 : call wrtout(iout,msg)
2017 718 : call wrtout(std_out,msg)
2018 :
2019 718 : if(getcell>0 .or. (getcell<0 .and. idtset+getcell>0) )then
2020 3 : write(msg,'(a,a,a,a,a,a,i3,a,i3,a,a,a,a,a,a)' )ch10,&
2021 3 : & ' memorf : COMMENT -',ch10,&
2022 3 : & ' The determination of memory needs at this stage is meaningless,',ch10,&
2023 3 : & ' since getcell = ',getcell,' is non-zero, while idtset=',idtset,'.',ch10,&
2024 3 : & ' The following numbers are obtained by supposing that acell and rprim',ch10,&
2025 6 : & ' are NOT taken from a previous dataset. You cannot rely on them.',ch10
2026 3 : call wrtout(iout,msg)
2027 3 : call wrtout(std_out,msg)
2028 : end if
2029 :
2030 718 : n_fftgr=1
2031 718 : if(iscf==1) n_fftgr=5
2032 718 : if(iscf==2.or.iscf==3) n_fftgr=4
2033 718 : if(iscf==5.or.iscf==6) n_fftgr=10
2034 :
2035 : !work1 and work2 in fourdp : take into account approximately fftalgb
2036 718 : fftalgb=mod(ngfft(7),100)/10
2037 : if(fftalgb==0)narr_fourdp=2*2
2038 718 : if(fftalgb==1)narr_fourdp=2
2039 :
2040 : ngrad=1
2041 718 : if(xclevel==2)ngrad=2
2042 :
2043 : !(0) in main, driver, and respfn -------------------
2044 : !indsym (respfn)
2045 718 : cadd(1)=4*nsym*natom ; dttyp(1)=4
2046 : !rhor,rhog (respfn)
2047 718 : cfft(2)=nspden+2 ; dttyp(2)=8
2048 : !occ (driver), doccde (respfn)
2049 718 : cadd(3)=2*mband*nkpt*nsppol ; dttyp(3)=8
2050 : !qgrid,vlspl,ffspl (driver)
2051 : cadd(4)=mqgrid*(1+2*ntypat*(1+lnmax)) &
2052 718 : & ; dttyp(4)=8
2053 : !xccc1d (driver)
2054 718 : cadd(5)=n1xccc*6*ntypat ; dttyp(5)=8
2055 : !vtrial (respfn)
2056 718 : cfft(6)=nspden ; dttyp(6)=8
2057 : !kxc (respfn)
2058 718 : cfft(7)=2*nspden-1 ; dttyp(7)=8
2059 :
2060 : !(1-2) in dfpt_looppert --------------------------------------
2061 : !ph1d
2062 718 : cadd(11)=2*3*(2*mgfft+1)*natom ; dttyp(11)=8
2063 : !vpsp1
2064 718 : cfft(12)=cplex ; dttyp(12)=8
2065 : !indsy1 assume that nsym=nsym1
2066 718 : cadd(13)=4*nsym*natom ; dttyp(13)=4
2067 : !irrzonr1 and phnons1 assume that nsym=nsym1
2068 718 : if(nsym/=1)then
2069 555 : cfft(14)=(2+(nspden/4))*((nspden/nsppol)-3*nspden/3) ; dttyp(14)=4
2070 555 : cfft(15)=2*((nspden/nsppol)-3*nspden/3) ; dttyp(15)=8
2071 : end if
2072 : !doccde_rbz, eigen0, eigenq, occ_rbz, docckqde, occkq, resid
2073 : !assume than nkpt=nkpt_rbz
2074 718 : cadd(16)=7*mband*nkpt*nsppol ; dttyp(16)=8
2075 : !kg
2076 718 : cmpw(18)=3*mkmem ; dttyp(18)=4
2077 : !cg
2078 718 : cmpw(19)=2*nspinor*my_mband*mkmem*nsppol ; dttyp(19)=8
2079 : !kg1
2080 718 : cmpw(21)=3*mk1mem ; dttyp(21)=4
2081 : !cgq
2082 718 : cmpw(22)=2*nspinor*my_mband*mkqmem*nsppol ; dttyp(22)=8
2083 : !cg1
2084 718 : cmpw(23)=2*nspinor*my_mband*mk1mem*nsppol ; dttyp(23)=8
2085 : !rhor1,rhog1
2086 718 : cfft(24)=cplex*nspden+2 ; dttyp(24)=8
2087 : !eigen1
2088 : !assume than nkpt=nkpt_rbz
2089 718 : cadd(25)=2*mband*mband*nkpt*nsppol ; dttyp(25)=8
2090 : !ylm
2091 718 : cmpw(26)=mkmem*mpsang*mpsang*useylm ; dttyp(26)=8
2092 :
2093 : !(3) in dfpt_scfcv --------------------------------------
2094 :
2095 : !vhartr1,vtrial1,vxc
2096 718 : cfft(31)=cplex+cplex*nspden+nspden ; dttyp(31)=8
2097 718 : if(iscf>0)then
2098 : ! f_fftgr
2099 521 : cfft(32)=cplex*nspden*n_fftgr*mffmem ; dttyp(32)=8
2100 : end if
2101 :
2102 : !(4) in dfpt_vtorho----------------------------------------
2103 :
2104 : !proc_distrb
2105 718 : cadd(41)=nkpt*mband*nsppol ; dttyp(41)=4
2106 : !kg_k,kg1_k
2107 718 : cmpw(42)=6 ; dttyp(42)=4
2108 : !rhoaug1, vlocal, vlocal1
2109 718 : cfft(43)=2*cplex+1 ; dttyp(43)=8
2110 718 : cadd(43)=(2*cplex+1)*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
2111 :
2112 718 : if(mkqmem==0)then
2113 : ! cgq_disk
2114 0 : cmpw(45)=2*nspinor*my_mband ; dttyp(45)=8
2115 : end if
2116 : !doccde_k,doccde_kq,eig0_k, ..., eig1_k, rocceig
2117 718 : cadd(47)=(14+3*mband)*mband ; dttyp(47)=8
2118 : !ylm_k,ylm1_k
2119 718 : cmpw(49)=2*mpsang*mpsang*useylm ; dttyp(49)=8
2120 :
2121 : !(5) in dfpt_vtowfk --------------------------------------
2122 :
2123 : !dkinpw,kinpw1
2124 718 : cmpw(51)=2 ; dttyp(51)=8
2125 : !ffnlk,ffnl1,ffnlkq
2126 718 : cmpw(52)=2*(ntypat+2)*lmnmax ; dttyp(52)=8
2127 : !ghc,gvnlxc,gvnlx1
2128 718 : cmpw(53)=6*nspinor ; dttyp(53)=8
2129 : !ph3d
2130 718 : matblk=NLO_MINCAT
2131 718 : if(nloalg(2)<=0)matblk=natom
2132 718 : cmpw(54)=2*matblk ; dttyp(54)=8
2133 : !wfraug,wfraug1,rhoaug
2134 718 : cfft(55)=5 ; dttyp(55)=8
2135 718 : cadd(55)=5*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
2136 : !cwavef,cwave0,cwave1
2137 718 : cmpw(56)=6*nspinor ; dttyp(56)=8
2138 :
2139 : !(6) in dfpt_cgwf ----------------------------------------
2140 :
2141 : !gh1, gh_direc, gvnlx_direc, conjgr, direc, vresid, cwaveq
2142 718 : cmpw(61)=14*nspinor ; dttyp(61)=8
2143 :
2144 : !(9a) in getghc and fourwf----------------------------
2145 :
2146 : !work (in getghc)
2147 718 : cfft(91)=2 ; dttyp(91)=8
2148 718 : cadd(92)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
2149 : !work1 (in fourwf)
2150 718 : cfft(92)=2 ; dttyp(92)=8
2151 : cadd(92)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft)
2152 :
2153 : !(9b) in getghc, nonlop and opernl--------------------
2154 718 : mincat=min(NLO_MINCAT,natom-ntypat+1)
2155 718 : if (useylm==0) then ! ===== nonlop_pl
2156 : ! gxa (in nonlop)
2157 544 : cadd(94)=2*20*mincat*2 ; dttyp(94)=8
2158 : ! dgxdt (in nonlop)
2159 544 : cadd(95)=2*3*20*mincat*2 ; dttyp(95)=8
2160 : ! dgxds (in nonlop)
2161 544 : cadd(96)=2*56*mincat*2 ; dttyp(96)=8
2162 : ! teffv (in opernl4 - no distinction is made for opernl, opernl2 or opernl3)
2163 : ! kpgx, ffkg
2164 : ! here, evaluate an upper value, with nproj=2, p,d and f orbitals, but not
2165 : ! considering the stress, since it will be called outside of the main chain
2166 544 : cadd(97)=NLO_MBLKPW*40 ; dttyp(97)=8
2167 : ! kpg if nloalg(3)=1
2168 544 : cadd(98)=3*mpw*nloalg(3) ; dttyp(98)=8
2169 : else ! ===== nonlop_ylm
2170 : ! gx + gxfac
2171 174 : cadd(94)=2* 2*mpw*lmnmax*mincat ; dttyp(94)=8
2172 : ! dgxdt + dgxdtfac + d2gxdt
2173 174 : if (optddk>0.and.optphon==0.and.optstrs==0) cadd(95)=2*2*mpw*lmnmax*mincat
2174 174 : if (optphon>0) cadd(95)=12*2*mpw*lmnmax*mincat
2175 174 : if (optstrs>0) cadd(95)=72*2*mpw*lmnmax*mincat
2176 174 : dttyp(95)=8
2177 : ! kpg
2178 174 : cadd(96)=2*3*mpw ; dttyp(96)=8
2179 174 : if (optphon>0) cadd(96)=cadd(96)+2*6*mpw
2180 : ! miscelaneous: indlmn_typ, ffnl_typ
2181 174 : cadd(97)=lmnmax*(6+mpw*(2+optstrs)); dttyp(97)=8
2182 : ! opernla_ylm: scalar,scali,scalarr,scalari
2183 174 : cadd(98)=2*mpw+2*mpw
2184 174 : if (optddk>0.and.optstrs==0) cadd(98)=cadd(98)+2*mpw
2185 174 : if (optstrs>0) cadd(98)=cadd(98)+9*2*mpw
2186 174 : dttyp(98)=8
2187 : end if
2188 :
2189 : !--------------------------------------------------------------------------
2190 :
2191 217554 : chain(:,:)=.true.
2192 :
2193 : !Define the main chain version a (fourwf)
2194 6462 : chain(93:100,1)=.false.
2195 :
2196 : !Define the main chain version b (nonlop+opernl)
2197 2154 : chain(91:92,2)=.false.
2198 :
2199 : !The memory needed for each chain has been computed
2200 : !-------------------------------------------------------------------------
2201 : !Still need some auxiliary data : estimate the disk space
2202 : !or the maximum segment size.
2203 :
2204 : !XG030513 : MPIWF need to multiply mbdiskwf by the number of processors
2205 : !in the WF group. For the time being, nprocwf=1
2206 718 : nprocwf=mpi_enreg%nproc_fft
2207 :
2208 57084 : mbdiskwf=(8*2*mpw*nprocwf*sum(nband(1:nkpt*nsppol)))/1024._dp**2 + 0.002_dp
2209 718 : mbdiskpd=(8*nfft*nsppol)/1024._dp**2 + 0.002_dp
2210 :
2211 : !Determine the largest array out of cg,cg1,cgq, cg_disk or f_fftgr (f_fftgr_disk)
2212 718 : if(mkmem==0 .and. mk1mem==0 .and. mkqmem==0)then
2213 0 : mbcg=(8*2*mpw*nspinor*my_mband)/1024._dp**2 + 0.002_dp
2214 : else
2215 2872 : maxmkmem=maxval(mkmems(:))
2216 718 : mbcg=(8*2*mpw*nspinor*my_mband*maxmkmem*nsppol)/1024._dp**2 + 0.002_dp
2217 : end if
2218 718 : if(mffmem==0)then
2219 0 : mbf_fftgr=(8*cplex*nfft*n_fftgr)/1024._dp**2 + 0.002_dp
2220 : else
2221 718 : mbf_fftgr=(8*cplex*nfft*n_fftgr*nspden*mffmem)/1024._dp**2 + 0.002_dp
2222 : end if
2223 :
2224 : !---------------------------------------------------------------------
2225 : !Now, analyze the data
2226 :
2227 : !DEBUG
2228 : !write(std_out,*)' memorf : nchain=',nchain
2229 : !ENDDEBUG
2230 :
2231 718 : ABI_MALLOC(cfft_dum,(marrays))
2232 108418 : cfft_dum=zero
2233 718 : mbgylm=zero
2234 : call memana(cadd,cfft,cfft_dum,chain,cmpw,dttyp,iout,iprcel,iscf,&
2235 : & marrays,mbcg,mbdiskpd,mbdiskwf,mbf_fftgr,mbgylm,mffmem,&
2236 718 : & mpw,natom,nchain,nfft,nfft,occopt,option,prtvol)
2237 718 : ABI_FREE(cfft_dum)
2238 :
2239 718 : end subroutine memorf
2240 : !!***
2241 :
2242 : !!****f* m_memeval/getdim_nloc
2243 : !! NAME
2244 : !! getdim_nloc
2245 : !!
2246 : !! FUNCTION
2247 : !! Determine the dimensions of arrays that contain
2248 : !! the definition of non-local projectors : ekb, ffspl, indlmn
2249 : !!
2250 : !! INPUTS
2251 : !! mixalch(npspalch,ntypalch,nimage)=alchemical mixing coefficients
2252 : !! nimage=number of images
2253 : !! npsp=number of pseudopotentials
2254 : !! npspalch=number of pseudopotentials for alchemical purposes
2255 : !! ntypat=number of types of pseudo atoms
2256 : !! ntypalch=number of types of alchemical pseudo atoms
2257 : !! pspheads(npsp)=<type pspheader_type>all the important information from the
2258 : !! pseudopotential file headers, as well as the psp file names
2259 : !!
2260 : !! OUTPUT
2261 : !! lmnmax=maximum number of l,m,n projectors, not taking into account the spin-orbit
2262 : !! lmnmaxso=maximum number of l,m,n projectors, taking into account the spin-orbit
2263 : !! lnmax=maximum number of l,n projectors, not taking into account the spin-orbit
2264 : !! lnmaxso=maximum number of l,n projectors, taking into account the spin-orbit
2265 : !!
2266 : !! SOURCE
2267 :
2268 12235 : subroutine getdim_nloc(lmnmax,lmnmaxso,lnmax,lnmaxso,mixalch,nimage,npsp,npspalch,&
2269 12235 : & ntypat,ntypalch,pspheads)
2270 :
2271 : !Arguments ------------------------------------
2272 : !scalars
2273 : integer,intent(in) :: nimage,npsp,npspalch,ntypalch,ntypat
2274 : integer,intent(out) :: lmnmax,lmnmaxso,lnmax,lnmaxso
2275 : !arrays
2276 : real(dp),intent(in) :: mixalch(npspalch,ntypalch,nimage)
2277 : type(pspheader_type),intent(in) :: pspheads(npsp)
2278 :
2279 : !Local variables-------------------------------
2280 : !scalars
2281 : integer :: ilang,ipsp,ipspalch,itypalch,itypat,ntyppure,max_l
2282 : !integer :: llmax
2283 : character(len=500) :: msg
2284 : !arrays
2285 12235 : integer,allocatable :: lmnproj_typat(:),lmnprojso_typat(:),lnproj_typat(:)
2286 12235 : integer,allocatable :: lnprojso_typat(:),nproj_typat(:,:),nprojso_typat(:,:)
2287 :
2288 : ! *************************************************************************
2289 :
2290 : !write(std_out,*)' getdim_nloc: 'pspheads(1)%nproj(0:3)=',pspheads(1)%nproj(0:3)
2291 12235 : max_l=0
2292 27750 : do ipsp=1,npsp
2293 27750 : max_l=max(max_l,pspheads(ipsp)%lmax)
2294 : enddo
2295 :
2296 36705 : ABI_MALLOC(lmnproj_typat,(ntypat))
2297 24470 : ABI_MALLOC(lmnprojso_typat,(ntypat))
2298 24470 : ABI_MALLOC(lnproj_typat,(ntypat))
2299 24470 : ABI_MALLOC(lnprojso_typat,(ntypat))
2300 48940 : ABI_MALLOC(nproj_typat,(0:max_l,ntypat))
2301 48940 : ABI_MALLOC(nprojso_typat,(max_l,ntypat))
2302 55420 : lmnproj_typat(:)=0 ; lmnprojso_typat(:)=0
2303 55420 : lnproj_typat(:)=0 ; lnprojso_typat(:)=0
2304 112401 : nproj_typat(:,:)=0 ; nprojso_typat(:,:)=0
2305 :
2306 12235 : ntyppure=ntypat-ntypalch
2307 :
2308 : !For each type of pseudo atom, compute the number of projectors
2309 : !First, pure pseudo atoms
2310 12235 : if(ntyppure>0)then
2311 27650 : do itypat=1,ntyppure
2312 50722 : nproj_typat(0:pspheads(itypat)%lmax,itypat)=pspheads(itypat)%nproj(0:pspheads(itypat)%lmax)
2313 47506 : nprojso_typat(1:pspheads(itypat)%lmax,itypat)=pspheads(itypat)%nprojso(1:pspheads(itypat)%lmax)
2314 : end do
2315 : end if
2316 :
2317 : !Then, alchemical pseudo atoms
2318 12235 : if(ntypalch>0)then
2319 80 : do itypat=ntyppure+1,ntypat
2320 40 : itypalch=itypat-ntyppure
2321 160 : do ipsp=ntyppure+1,npsp
2322 80 : ipspalch=ipsp-ntyppure
2323 : ! If there is some mixing, must accumulate the projectors
2324 224 : if(sum(abs(mixalch(ipspalch,itypalch,:)))>tol10)then
2325 : nproj_typat(0:pspheads(ipsp)%lmax,itypat)=nproj_typat(0:pspheads(ipsp)%lmax,itypat)+&
2326 242 : & pspheads(ipsp)%nproj(0:pspheads(ipsp)%lmax)
2327 : nprojso_typat(1:pspheads(ipsp)%lmax,itypat)=nprojso_typat(1:pspheads(ipsp)%lmax,itypat)+&
2328 176 : & pspheads(ipsp)%nprojso(:)
2329 : end if
2330 : end do
2331 : end do
2332 : end if
2333 :
2334 : !Now that the number of projectors is known, accumulate the dimensions
2335 27710 : do itypat=1,ntypat
2336 51703 : do ilang=0,max_l
2337 36228 : lnproj_typat(itypat)=lnproj_typat(itypat)+nproj_typat(ilang,itypat)
2338 51703 : lmnproj_typat(itypat)=lmnproj_typat(itypat)+nproj_typat(ilang,itypat)*(2*ilang+1)
2339 : end do
2340 15475 : lnprojso_typat(itypat)=lnproj_typat(itypat)
2341 15475 : lmnprojso_typat(itypat)=lmnproj_typat(itypat)
2342 48463 : do ilang=1,max_l
2343 20753 : lnprojso_typat(itypat)=lnprojso_typat(itypat)+nprojso_typat(ilang,itypat)
2344 36228 : lmnprojso_typat(itypat)=lmnprojso_typat(itypat)+nprojso_typat(ilang,itypat)*(2*ilang+1)
2345 : end do
2346 : end do
2347 :
2348 : !Compute the maximal bounds, at least equal to 1, even for local psps
2349 12235 : lmnmax=1;lmnmaxso=1;lnmax=1;lnmaxso=1
2350 27710 : do itypat=1,ntypat
2351 15475 : lmnmax =max(lmnmax ,lmnproj_typat (itypat))
2352 15475 : lmnmaxso=max(lmnmaxso,lmnprojso_typat(itypat))
2353 15475 : lnmax =max(lnmax ,lnproj_typat (itypat))
2354 27710 : lnmaxso =max(lnmaxso ,lnprojso_typat (itypat))
2355 : end do
2356 : !The initial coding (below) was not totally portable (MT 110215)
2357 : !lmnmax=max(maxval(lmnproj_typat(1:ntypat)),1)
2358 : !lmnmaxso=max(maxval(lmnprojso_typat(1:ntypat)),1)
2359 : !lnmax=max(maxval(lnproj_typat(1:ntypat)),1)
2360 : !lnmaxso=max(maxval(lnprojso_typat(1:ntypat)),1)
2361 :
2362 27710 : if(maxval(lmnproj_typat(1:ntypat))==0)then
2363 : write(msg, '(3a)' )&
2364 2724 : 'Despite there is only a local part to pseudopotential(s),',ch10,&
2365 5448 : 'lmnmax and lnmax are set to 1.'
2366 2724 : ABI_COMMENT(msg)
2367 : end if
2368 :
2369 : !XG040806 : These lines make modifications of lnmax and lmnmax
2370 : !that are unjustified in many cases, according to the many tests cases
2371 : !where they produce a changes, while the test case was working properly.
2372 : !One should understand better the needs, and code more appropriate changes ...
2373 : !lnmax/lmnmax has to be bigger than 1+lmax (for compatibility reasons)
2374 : !llmax=maxval(pspheads(1:ntypat)%lmax)+1 ! And this line might have trouble with HP compiler
2375 : !if (lnmax <llmax) lnmax=llmax
2376 : !if (lnmaxso <llmax) lnmaxso=llmax
2377 : !if (lmnmax <llmax) lmnmax=llmax
2378 : !if (lmnmaxso<llmax) lmnmaxso=llmax
2379 :
2380 12235 : write(msg, '(a,a,i4,a,i4,3a,i4,a,i4,a)' ) ch10,&
2381 12235 : ' getdim_nloc: deduce lmnmax =',lmnmax,', lnmax =',lnmax,',',ch10,&
2382 24470 : ' lmnmaxso=',lmnmaxso,', lnmaxso=',lnmaxso,'.'
2383 12235 : call wrtout(std_out,msg)
2384 :
2385 12235 : ABI_FREE(lmnproj_typat)
2386 12235 : ABI_FREE(lmnprojso_typat)
2387 12235 : ABI_FREE(lnproj_typat)
2388 12235 : ABI_FREE(lnprojso_typat)
2389 12235 : ABI_FREE(nproj_typat)
2390 12235 : ABI_FREE(nprojso_typat)
2391 :
2392 12235 : end subroutine getdim_nloc
2393 : !!***
2394 :
2395 : !!****f* m_memeval/setmqgrid
2396 : !! NAME
2397 : !! setmqgrid
2398 : !!
2399 : !! FUNCTION
2400 : !! Sets the number of points needed to represent the pseudopotentials in
2401 : !! reciprocal space for a specified resolution.
2402 : !!
2403 : !! INPUTS
2404 : !! ecut=cutoff energy for the wavefunctions
2405 : !! ecutdg=cutoff energy for the fine grid in case usepaw==1
2406 : !! gprimd=primitive translation vectors for reciprocal space
2407 : !! nptsgvec=number of points along the smallest primitive translation vector
2408 : !! of the reciprocal space
2409 : !! usepaw=1 if PAW is used, 0 otherwise
2410 : !!
2411 : !! OUTPUT
2412 : !!
2413 : !! SOURCE
2414 :
2415 12235 : subroutine setmqgrid(mqgrid,mqgriddg,ecut,ecutdg,gprimd,nptsgvec,usepaw)
2416 :
2417 : !Arguments ------------------------------------
2418 : integer , intent(inout) :: mqgrid,mqgriddg
2419 : integer , intent(in) :: nptsgvec,usepaw
2420 : real(dp), intent(in) :: ecut,ecutdg
2421 : real(dp), intent(in) :: gprimd(3,3)
2422 :
2423 : !Local variables-------------------------------
2424 : integer :: mqgrid2,mqgriddg2
2425 : real(dp) :: gmax,gmaxdg,gvecnorm
2426 : character(len=500) :: msg
2427 :
2428 : ! *************************************************************************
2429 :
2430 : gvecnorm=sqrt(min(dot_product(gprimd(:,1),gprimd(:,1)), &
2431 : & dot_product(gprimd(:,2),gprimd(:,2)), &
2432 122350 : & dot_product(gprimd(:,3),gprimd(:,3))))
2433 12235 : gmax=one/(sqrt2*pi)*sqrt(ecut)
2434 :
2435 12235 : if (mqgrid == 0) then
2436 12231 : mqgrid2=ceiling(gmax/gvecnorm*nptsgvec)
2437 12231 : mqgrid=max(mqgrid2,3001)
2438 : write(msg, '(5a,i0,a)' )&
2439 12231 : & 'The number of points "mqgrid" in reciprocal space used for the',ch10,&
2440 12231 : & 'description of the pseudopotentials has been set automatically',ch10,&
2441 24462 : & 'by abinit to: ',mqgrid,'.'
2442 : !ABI_COMMENT(msg)
2443 : else
2444 4 : mqgrid2=ceiling(gmax/gvecnorm*nptsgvec)
2445 4 : if (mqgrid2>mqgrid) then
2446 : write(msg, '(3a,i8,3a,i8,3a)' )&
2447 0 : & 'The number of points "mqgrid" in reciprocal space used for the',ch10,&
2448 0 : & 'description of the pseudopotentials is : ',mqgrid,'.',ch10,&
2449 0 : & 'It would be better to increase it to at least ',mqgrid2,', or',ch10,&
2450 0 : & 'let abinit choose it automatically by setting mqgrid = 0.'
2451 0 : ABI_WARNING(msg)
2452 : end if
2453 : end if
2454 :
2455 12235 : if (usepaw==1) then
2456 2348 : if(ecutdg<tol6)then
2457 0 : write(msg,'(a)')'The value of (paw)ecutdg is zero or negative, which is forbidden.'
2458 0 : ABI_ERROR(msg)
2459 : end if
2460 2348 : gmaxdg=one/(sqrt2*pi)*sqrt(ecutdg)
2461 2348 : if (mqgriddg == 0) then
2462 2346 : mqgriddg2=ceiling(gmaxdg/gvecnorm*nptsgvec)
2463 2346 : mqgriddg=max(mqgriddg2,3001)
2464 : write(msg, '(5a,i0,a)' )&
2465 2346 : & 'The number of points "mqgriddg" in reciprocal space used for the',ch10,&
2466 2346 : & 'description of the pseudopotentials has been set automatically',ch10,&
2467 4692 : & 'by abinit to: ',mqgriddg,'.'
2468 : !ABI_COMMENT(msg)
2469 : else
2470 2 : mqgriddg2=ceiling(gmax/gvecnorm*nptsgvec)
2471 2 : if (mqgriddg2>mqgriddg) then
2472 : write(msg, '(3a,i8,3a,i8,3a)' )&
2473 0 : & 'The number of points "mqgriddg" in reciprocal space used for the',ch10,&
2474 0 : & 'description of the pseudopotentials (fine grid) is :',mqgriddg,'.',ch10,&
2475 0 : & 'It would be better to increase it to at least ',mqgriddg2,', or',ch10,&
2476 0 : & 'let abinit choose it automatically by setting mqgrid = 0.'
2477 0 : ABI_WARNING(msg)
2478 : end if
2479 : end if
2480 : end if
2481 :
2482 12235 : end subroutine setmqgrid
2483 : !!***
2484 :
2485 : !!****f* m_memeval/wvl_memory
2486 : !! NAME
2487 : !! wvl_memory
2488 : !!
2489 : !! FUNCTION
2490 : !! Estimation of the memory needed for waelet based computation job.
2491 : !! According to the value of the option variable,
2492 : !! might also try to allocate this amount of memory, and if it fails,
2493 : !! might estimate the available memory.
2494 : !!
2495 : !! INPUTS
2496 : !! dtset=<type datafiles_type>contains all input variables.
2497 : !! idtset=number of the current dataset
2498 : !! mpi_enreg=information about MPI parallelization
2499 : !! npsp=number of pseudopotentials
2500 : !! option: if 0, no test of available memory
2501 : !! if 1, the routine tries to allocate the estimated memory, for testing
2502 : !! purposes, and if a failure occurs, the routine stops.
2503 : !! if 2, like 1, but before stopping, the routine will provide
2504 : !! an estimation of the available memory.
2505 : !! pspheads(npsp)=<type pspheader_type>all the important information from the
2506 : !! pseudopotential file header, as well as the psp file name
2507 : !!
2508 : !! OUTPUT
2509 : !! (only writing)
2510 : !!
2511 : !! NOTES
2512 : !! The estimator is the one provided by BigDFT.
2513 : !!
2514 : !! SOURCE
2515 :
2516 0 : subroutine wvl_memory(dtset, idtset, mpi_enreg, npsp, option, pspheads)
2517 :
2518 : use defs_wvltypes
2519 : use m_abi2big, only : wvl_setBoxGeometry
2520 : use m_wvl_descr_psp, only : wvl_descr_free, wvl_descr_atoms_set
2521 :
2522 : #if defined HAVE_BIGDFT
2523 : use BigDFT_API, only: MemoryEstimator, createWavefunctionsDescriptors, deallocate_lr, &
2524 : & atomic_info, memory_estimation
2525 : #endif
2526 :
2527 : !Arguments ------------------------------------
2528 : !scalars
2529 : integer,intent(in) :: idtset, npsp, option
2530 : type(dataset_type),intent(in) :: dtset
2531 : type(MPI_type),intent(in) :: mpi_enreg
2532 : !arrays
2533 : type(pspheader_type),intent(in) :: pspheads(npsp)
2534 :
2535 : !Local variables-------------------------------
2536 : #if defined HAVE_BIGDFT
2537 : !scalars
2538 : integer :: ityp, i, mu, nstates, me, nproc, comm
2539 : character(len=500) :: msg
2540 : real(dp) :: ehomo, radfine
2541 : type(wvl_internal_type) :: wvl
2542 : type(memory_estimation) :: peakmem
2543 : !arrays
2544 : real(dp) :: acell(3), rprimd(3,3), rprim(3,3)
2545 : real(dp), allocatable :: radii_cf(:,:)
2546 : real(dp), allocatable :: xred(:,:), xcart(:,:)
2547 : #endif
2548 :
2549 : ! **************************************************************************
2550 :
2551 : #if defined HAVE_BIGDFT
2552 :
2553 : comm=mpi_enreg%comm_wvl
2554 : me=xmpi_comm_rank(comm)
2555 : nproc=xmpi_comm_size(comm)
2556 :
2557 : if(option<0 .or. option>2)then
2558 : write(msg, '(A,A,A,A,I0,A)') ch10,&
2559 : & ' wvl_memory : BUG -',ch10,&
2560 : & ' option=',option,' while the only allowed values are 0, 1, or 2.'
2561 : call wrtout(std_out,msg)
2562 : end if
2563 :
2564 : wvl%paw%usepaw=0 !no PAW here
2565 : nullify(wvl%rholoc%d)
2566 : nullify(wvl%rholoc%msz)
2567 : nullify(wvl%rholoc%rad)
2568 : nullify(wvl%rholoc%radius)
2569 : nullify(wvl%paw%spsi)
2570 : nullify(wvl%paw%indlmn)
2571 : nullify(wvl%paw%spsi)
2572 : nullify(wvl%paw%indlmn)
2573 :
2574 : write(msg,*)' wvl_memory : analysis of memory needs '
2575 : call wrtout(std_out,msg)
2576 :
2577 : if(idtset>=100)then
2578 : write(msg,'(80a,a,a,i5,a)')('=',mu=1,80),ch10,&
2579 : & ' Values of the parameters that define the memory need for DATASET', idtset,&
2580 : & ' (WVL).'
2581 : else if(idtset/=0)then
2582 : write(msg,'(80a,a,a,i3,a)')('=',mu=1,80),ch10,&
2583 : & ' Values of the parameters that define the memory need for DATASET', idtset,&
2584 : & ' (WVL).'
2585 : else
2586 : write(msg,'(80a,a,a,a)')('=',mu=1,80),ch10,&
2587 : & ' Values of the parameters that define the memory need of the present run',&
2588 : & ' (WVL).'
2589 : end if
2590 : call wrtout(ab_out,msg)
2591 : call wrtout(std_out,msg)
2592 :
2593 : write(msg,'( a,f7.3,a,i7,2(a,F7.3),a,a,f7.3,a,i7 )' ) &
2594 : & ' wvl_hgrid =', dtset%wvl_hgrid , ' nwfshist =', dtset%nwfshist, &
2595 : & ' wvl_crmult =', dtset%wvl_crmult, ' wvl_frmult =', dtset%wvl_frmult, ch10,&
2596 : & ' tl_radius =', dtset%tl_radius , ' tl_nprccg =', dtset%tl_nprccg
2597 : call wrtout(ab_out,msg)
2598 : call wrtout(std_out,msg)
2599 :
2600 : if (dtset%nsppol == 2) then
2601 : nstates = dtset%nelect
2602 : else
2603 : nstates = dtset%mband
2604 : end if
2605 : write(msg,'(4(a,i7))')&
2606 : & ' natom =', dtset%natom, ' ntypat =', dtset%ntypat, &
2607 : & ' nstates =', nstates, ' nsppol =', dtset%nsppol
2608 : call wrtout(ab_out,msg)
2609 : call wrtout(std_out,msg)
2610 :
2611 : write(msg,'(80a)') ('=',mu=1,80)
2612 : call wrtout(ab_out,msg)
2613 : call wrtout(std_out,msg)
2614 :
2615 : !First, use eleconf to get radii_cf().
2616 : ABI_MALLOC(radii_cf,(npsp, 3))
2617 : do ityp = 1, npsp, 1
2618 : call atomic_info(int(pspheads(ityp)%znuclpsp), int(pspheads(ityp)%zionpsp), ehomo = ehomo)
2619 :
2620 : ! new method for assigning the radii
2621 : radii_cf(ityp, 1) = one / sqrt(abs(two * ehomo))
2622 : radfine = 100.d0
2623 : do i = 0, 4, 1
2624 : if (pspheads(ityp)%GTHradii(i) /= zero) then
2625 : radfine = min(radfine, pspheads(ityp)%GTHradii(i))
2626 : end if
2627 : end do
2628 : radii_cf(ityp,2) = radfine
2629 : end do
2630 :
2631 : !Compute the shifted positions and acell
2632 : acell = dtset%acell_orig(1:3,1)
2633 : call wvl_descr_atoms_set(acell, dtset%icoulomb, dtset%natom, dtset%ntypat, dtset%typat, wvl)
2634 : ABI_MALLOC(xred,(3, dtset%natom))
2635 : xred = dtset%xred_orig(:,:,1)
2636 : rprimd = dtset%rprimd_orig(1:3,1:3,1)
2637 : wvl%h(:) = dtset%wvl_hgrid
2638 : call wvl_setBoxGeometry(1, radii_cf, rprimd, xred, &
2639 : & wvl, dtset%wvl_crmult, dtset%wvl_frmult)
2640 : !Compute acell and rprim from rprimd
2641 : call mkradim(acell,rprim,rprimd)
2642 : ABI_MALLOC(xcart,(3, dtset%natom))
2643 : call xred2xcart(dtset%natom, rprimd, xcart, xred)
2644 : call createWavefunctionsDescriptors(me, wvl%h(1), wvl%h(2), wvl%h(3), &
2645 : & wvl%atoms, xcart, radii_cf, dtset%wvl_crmult, dtset%wvl_frmult, wvl%Glr)
2646 : call MemoryEstimator(nproc, dtset%nwfshist, wvl%Glr, &
2647 : & dtset%mband, dtset%nspinor, dtset%nkpt, 0, dtset%nsppol, &
2648 : & 0, dtset%iscf, peakmem)
2649 :
2650 : call deallocate_lr(wvl%Glr)
2651 : call wvl_descr_free(wvl)
2652 : ABI_FREE(radii_cf)
2653 : ABI_FREE(xred)
2654 : ABI_FREE(xcart)
2655 :
2656 : write(msg,'(80a,a)') ('=',mu=1,80), ch10
2657 : call wrtout(ab_out,msg)
2658 : call wrtout(std_out,msg)
2659 :
2660 : #else
2661 0 : BIGDFT_NOTENABLED_ERROR()
2662 : if (.false.) write(std_out,*) idtset,npsp,option,dtset%nstep,mpi_enreg%nproc,pspheads(1)%zionpsp
2663 : #endif
2664 :
2665 : end subroutine wvl_memory
2666 : !!***
2667 :
2668 : end module m_memeval
2669 : !!***
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