Line data Source code
1 : !!****m* ABINIT/m_scf_history
2 : !! NAME
3 : !! m_scf_history
4 : !!
5 : !! FUNCTION
6 : !! This module provides the definition of the scf_history_type used to store
7 : !! various arrays obtained from previous SCF cycles (density, positions, wavefunctions ...),
8 : !! as needed by the specific SCF algorithm.
9 : !!
10 : !! COPYRIGHT
11 : !! Copyright (C) 2011-2026 ABINIT group (MT)
12 : !! This file is distributed under the terms of the
13 : !! GNU General Public License, see ~abinit/COPYING
14 : !! or http://www.gnu.org/copyleft/gpl.txt .
15 : !!
16 : !! SOURCE
17 :
18 : #if defined HAVE_CONFIG_H
19 : #include "config.h"
20 : #endif
21 :
22 : #include "abi_common.h"
23 :
24 : MODULE m_scf_history
25 :
26 : use defs_basis
27 : use m_abicore
28 : use m_dtset
29 : use m_errors
30 :
31 : use defs_abitypes, only : MPI_type
32 : use m_pawcprj, only : pawcprj_type, pawcprj_free
33 : use m_pawrhoij, only : pawrhoij_type, pawrhoij_nullify, pawrhoij_free
34 :
35 : implicit none
36 :
37 : private
38 : !!***
39 :
40 : !!****t* m_scf_history/scf_history_type
41 : !! NAME
42 : !! scf_history_type
43 : !!
44 : !! FUNCTION
45 : !! This structured datatype contains various arrays obtained from
46 : !! previous SCF cycles (density, positions...)
47 : !!
48 : !! SOURCE
49 :
50 : type, public :: scf_history_type
51 :
52 : ! WARNING : if you modify this datatype, please check whether there might be creation/destruction/copy routines,
53 : ! declared in another part of ABINIT, that might need to take into account your modification.
54 :
55 : ! Integer scalar
56 :
57 : integer :: history_size
58 : ! Number of previous SCF cycles stored in history
59 : ! If history_size<0, scf_history is not used
60 : ! If history_size=0, scf_history only contains
61 : ! current values of data (rhor, taur, pawrhoih, xred)
62 : ! If history_size>0, scf_history contains
63 : ! current values of data and also
64 : ! history_size previous values of these data
65 :
66 : integer :: icall
67 : ! Number of call for the routine extraprho or wf_mixing
68 :
69 : integer :: mcg
70 : ! Size of cg array
71 :
72 : integer :: mcprj
73 : ! Size of cprj datsatructure array
74 :
75 : integer :: meigen
76 : ! Size of eigen array
77 :
78 : integer :: natom
79 : ! Number of atoms in cell
80 :
81 : integer :: nfft
82 : ! Size of FFT grid (for density)
83 :
84 : integer :: nspden
85 : ! Number of independant spin components for density
86 :
87 : integer :: usecg
88 : ! usecg=0 if the extrapolation/mixing of the density/potential is active but not the one of the wavefunction
89 : ! usecg=1 if the extrapolation/mixing of the density/potential and wavefunctions is active
90 : ! usecg=2 if the extrapolation/mixing of the wavefunctions is active but not the one of the density/potential
91 :
92 : integer :: wfmixalg
93 : ! algorithm used to mix the wavefunctions (in case usecg=2)
94 :
95 : real(dp) :: alpha
96 : ! alpha mixing coefficient for the prediction of density and wavefunctions
97 : ! In the case of wavefunction simple mixing, contain wfmix factor
98 :
99 : real(dp) :: beta
100 : ! beta mixing coefficient for the prediction of density and wavefunctions
101 :
102 : ! Integer arrays
103 :
104 : integer,allocatable :: hindex(:)
105 : ! Indexes of SCF cycles in the history
106 : !
107 : ! For the density-based schemes (with or without wavefunctions) :
108 : ! hindex(history_size)
109 : ! hindex(1) is the newest SCF cycle
110 : ! hindex(history_size) is the oldest SCF cycle
111 : !
112 : ! For wavefunction-based schemes (outer loop of a double loop SCF):
113 : ! hindex(2*history_size+1)
114 : ! The odd indices refer to the out wavefunction,
115 : ! the even indices refer to the in wavefunction (not all such wavefunctions being stored, though).
116 : ! hindex(1:2) is the newest SCF cycle, hindex(3:4) is the SCF cycle before the newest one ... In case of an
117 : ! algorithm based on a biorthogonal ensemble of wavefunctions, the reference is stored in hindex(2*history_size+1)
118 : ! When the index points to a location beyond history_size, the corresponding wavefunction set must be reconstructed
119 : ! from the existing wavefunctions sets (to be implemented)
120 :
121 : ! Real (real(dp)) arrays
122 :
123 : real(dp),allocatable :: cg(:,:,:)
124 : ! cg(2,mcg,history_size)
125 : ! wavefunction coefficients needed for each SCF cycle of history
126 : ! Might also contain the wf residuals
127 :
128 : real(dp),allocatable :: deltarhor(:,:,:)
129 : ! deltarhor(nfft,nspden,history_size)
130 : ! Difference between electronic density (in real space)
131 : ! and sum of atomic densities at the end of each SCF cycle of history
132 :
133 : real(dp),allocatable :: eigen(:,:)
134 : ! eigen(meigen,history_size)
135 : ! eigenvalues for each SCF cycle of history
136 :
137 : real(dp),allocatable :: atmrho_last(:)
138 : ! atmrho_last(nfft)
139 : ! Sum of atomic densities at the end of the LAST SCF cycle
140 :
141 : real(dp),allocatable :: nextfpmd(:)
142 : ! extfpmd density
143 :
144 : real(dp),allocatable :: rhor_last(:,:)
145 : ! rhor_last(nfft,nspden)
146 : ! Last computed electronic density (in real space)
147 :
148 : real(dp),allocatable :: taur_last(:,:)
149 : ! taur_last(nfft,nspden*usekden)
150 : ! Last computed kinetic energy density (in real space)
151 :
152 : real(dp),allocatable :: xreddiff(:,:,:)
153 : ! xreddiff(3,natom,history_size)
154 : ! Difference of reduced coordinates of atoms between a
155 : ! SCF cycle and the previous
156 :
157 : real(dp),allocatable :: xred_last(:,:)
158 : ! xred_last(3,natom)
159 : ! Last computed atomic positions (reduced coordinates)
160 :
161 : real(dp),allocatable :: dotprod_sumdiag_cgcprj_ij(:,:,:)
162 : ! dotprod_sumdiag_cgcprj_mn(2,history_size,history_size)
163 : ! Container for the scalar products between aligned sets of wavefunctions or their residuals
164 : ! S_ij=Sum_nk <wf_nk(set i)|wf_nk(set j)> possibly with some weighting factor that might depend on nk.
165 :
166 : ! Structured datatypes arrays
167 :
168 : type(pawrhoij_type), allocatable :: pawrhoij(:,:)
169 : ! pawrhoij(natom,history_size)
170 : ! PAW only: occupancies matrix at the end of each SCF cycle of history
171 :
172 : type(pawrhoij_type), allocatable :: pawrhoij_last(:)
173 : ! pawrhoij_last(natom)
174 : ! PAW only: last computed occupancies matrix
175 :
176 : type(pawcprj_type),allocatable :: cprj(:,:,:)
177 : !cprj(natom,nspinor*mband*mkmem*nsppol,history_size)
178 :
179 : end type scf_history_type
180 : !!***
181 :
182 : ! public procedures.
183 : public :: scf_history_init
184 : public :: scf_history_free
185 : public :: scf_history_nullify
186 :
187 : CONTAINS !===========================================================
188 : !!***
189 :
190 : !!****f* m_scf_history/scf_history_init
191 : !! NAME
192 : !! scf_history_init
193 : !!
194 : !! FUNCTION
195 : !! Init all scalars and pointers in a scf_history datastructure
196 : !! according to scf_history%history_size value which has to be
197 : !! defined before calling this routine
198 : !!
199 : !! INPUTS
200 : !! dtset <type(dataset_type)>=all input variables in this dataset
201 : !! mpi_enreg=MPI-parallelisation information
202 : !! usecg= if ==0 => no handling of wfs (and eigenvalues),
203 : !! if==1 => handling of density/potential AND wfs and eigen,
204 : !! if==2 => ONLY handling of wfs and eigen
205 : !!
206 : !! SIDE EFFECTS
207 : !! scf_history=<type(scf_history_type)>=scf_history datastructure
208 : !! hindex is always allocated
209 : !! The density/potential arrays that are possibly allocated are : atmrho_last, deltarhor,
210 : !! pawrhoij, pawrhoij_last, rhor_last, taur_last, xreddiff, xred_last.
211 : !! The wfs arrays that are possibly allocated are : cg, cprj and eigen
212 : !!
213 : !! SOURCE
214 :
215 4235 : subroutine scf_history_init(dtset, mpi_enreg, usecg, scf_history)
216 :
217 : !Arguments ------------------------------------
218 : !scalars
219 : class(scf_history_type),intent(inout) :: scf_history
220 : integer, intent(in) :: usecg
221 : type(dataset_type),intent(in) :: dtset
222 : type(MPI_type),intent(in) :: mpi_enreg
223 :
224 : !Local variables-------------------------------
225 : !scalars
226 : integer :: jj,mband_cprj,my_natom,my_nspinor,nfft
227 : !************************************************************************
228 :
229 : !@scf_history_type
230 :
231 4235 : if (scf_history%history_size<0) then
232 3914 : call scf_history_nullify(scf_history)
233 : else
234 :
235 321 : scf_history%usecg=usecg
236 321 : scf_history%wfmixalg=dtset%fockoptmix/100
237 :
238 321 : nfft=dtset%nfft
239 321 : if (dtset%usepaw==1.and.(dtset%pawecutdg>=1.0000001_dp*dtset%ecut)) nfft=dtset%nfftdg
240 321 : my_natom=mpi_enreg%my_natom
241 :
242 321 : if (scf_history%history_size>=0 .and. usecg<2) then
243 1268 : ABI_MALLOC(scf_history%rhor_last,(nfft,dtset%nspden))
244 1268 : ABI_MALLOC(scf_history%taur_last,(nfft,dtset%nspden*dtset%usekden))
245 951 : ABI_MALLOC(scf_history%xred_last,(3,dtset%natom))
246 1177 : ABI_MALLOC(scf_history%pawrhoij_last,(my_natom*dtset%usepaw))
247 317 : if (dtset%usepaw==1) then
248 114 : call pawrhoij_nullify(scf_history%pawrhoij_last)
249 : end if
250 : end if
251 :
252 321 : if (scf_history%history_size>0) then
253 :
254 113 : scf_history%natom=dtset%natom
255 113 : scf_history%nfft=nfft
256 113 : scf_history%nspden=dtset%nspden
257 113 : scf_history%beta=zero
258 113 : scf_history%icall=0
259 :
260 113 : scf_history%mcg=0
261 113 : scf_history%mcprj=0
262 113 : scf_history%meigen=0
263 113 : if (usecg>0) then
264 16 : my_nspinor=max(1,dtset%nspinor/mpi_enreg%nproc_spinor)
265 16 : scf_history%meigen=dtset%nbandhf*dtset%mkmem*dtset%nsppol
266 16 : scf_history%mcg=dtset%mpw*my_nspinor*scf_history%meigen ! This is for scf_history_wf
267 16 : if(usecg==1)then
268 12 : scf_history%meigen=dtset%mband*dtset%mkmem*dtset%nsppol
269 12 : scf_history%mcg=dtset%mpw*my_nspinor*scf_history%meigen ! This is for scf_history (when extrapwf==1)
270 : endif
271 16 : if (dtset%usepaw==1) then
272 2 : mband_cprj=dtset%nbandhf
273 2 : if(usecg==1)mband_cprj=dtset%mband
274 2 : if (dtset%paral_kgb/=0) mband_cprj=mband_cprj/mpi_enreg%nproc_band
275 2 : scf_history%mcprj=my_nspinor*mband_cprj*dtset%mkmem*dtset%nsppol
276 : end if
277 : end if
278 :
279 113 : if (usecg<2) then
280 327 : ABI_MALLOC(scf_history%hindex,(scf_history%history_size))
281 109 : scf_history%alpha=zero
282 : else
283 12 : ABI_MALLOC(scf_history%hindex,(2*scf_history%history_size+1))
284 4 : scf_history%alpha=dtset%wfmix
285 : endif
286 372 : scf_history%hindex(:)=0
287 :
288 113 : if (usecg<2) then
289 545 : ABI_MALLOC(scf_history%deltarhor,(nfft,dtset%nspden,scf_history%history_size))
290 436 : ABI_MALLOC(scf_history%xreddiff,(3,dtset%natom,scf_history%history_size))
291 327 : ABI_MALLOC(scf_history%atmrho_last,(nfft))
292 109 : if (dtset%usepaw==1) then
293 550 : ABI_MALLOC(scf_history%pawrhoij,(my_natom,scf_history%history_size))
294 189 : do jj=1,scf_history%history_size
295 189 : call pawrhoij_nullify(scf_history%pawrhoij(:,jj))
296 : end do
297 : endif
298 109 : if(dtset%useextfpmd>0) then
299 0 : ABI_MALLOC(scf_history%nextfpmd,(scf_history%history_size))
300 : endif
301 : end if
302 :
303 113 : if (scf_history%usecg>0) then
304 64 : ABI_MALLOC(scf_history%cg,(2,scf_history%mcg,scf_history%history_size))
305 64 : ABI_MALLOC(scf_history%eigen,(scf_history%meigen,scf_history%history_size))
306 : ! Note that the allocation is made even when usepaw==0. Still, scf_history%mcprj=0 ...
307 453 : ABI_MALLOC(scf_history%cprj,(dtset%natom,scf_history%mcprj,scf_history%history_size))
308 : end if
309 :
310 113 : if (scf_history%usecg==2)then
311 : ! This relatively small matrix is always allocated when usecg==1, even if not used
312 16 : ABI_MALLOC(scf_history%dotprod_sumdiag_cgcprj_ij,(2,scf_history%history_size,scf_history%history_size))
313 : endif
314 :
315 : end if
316 : end if
317 :
318 4235 : end subroutine scf_history_init
319 : !!***
320 :
321 : !----------------------------------------------------------------------
322 :
323 : !!****f* m_scf_history/scf_history_free
324 : !! NAME
325 : !! scf_history_free
326 : !!
327 : !! FUNCTION
328 : !! Clean and destroy a scf_history datastructure
329 : !!
330 : !! SOURCE
331 :
332 4239 : subroutine scf_history_free(scf_history)
333 :
334 : !Arguments ------------------------------------
335 : class(scf_history_type),intent(inout) :: scf_history
336 :
337 : !Local variables-------------------------------
338 : integer :: jj
339 : !************************************************************************
340 :
341 : !@scf_history_type
342 :
343 4239 : if (allocated(scf_history%pawrhoij_last)) then
344 317 : call pawrhoij_free(scf_history%pawrhoij_last)
345 543 : ABI_FREE(scf_history%pawrhoij_last)
346 : end if
347 4239 : if (allocated(scf_history%pawrhoij)) then
348 189 : do jj=1,size(scf_history%pawrhoij,2)
349 189 : call pawrhoij_free(scf_history%pawrhoij(:,jj))
350 : end do
351 235 : ABI_FREE(scf_history%pawrhoij)
352 : end if
353 4239 : if (allocated(scf_history%cprj)) then
354 53 : do jj=1,size(scf_history%cprj,3)
355 53 : call pawcprj_free(scf_history%cprj(:,:,jj))
356 : end do
357 240 : ABI_FREE(scf_history%cprj)
358 : end if
359 :
360 4239 : ABI_SFREE(scf_history%hindex)
361 4239 : ABI_SFREE(scf_history%deltarhor)
362 4239 : ABI_SFREE(scf_history%xreddiff)
363 4239 : ABI_SFREE(scf_history%atmrho_last)
364 4239 : ABI_SFREE(scf_history%xred_last)
365 4239 : ABI_SFREE(scf_history%rhor_last)
366 4239 : ABI_SFREE(scf_history%taur_last)
367 4239 : ABI_SFREE(scf_history%cg)
368 4239 : ABI_SFREE(scf_history%eigen)
369 4239 : ABI_SFREE(scf_history%dotprod_sumdiag_cgcprj_ij)
370 4239 : ABI_SFREE(scf_history%nextfpmd)
371 :
372 4239 : scf_history%history_size=-1
373 4239 : scf_history%usecg=0
374 4239 : scf_history%icall=0
375 4239 : scf_history%mcprj=0
376 4239 : scf_history%mcg=0
377 4239 : scf_history%meigen=0
378 :
379 4239 : end subroutine scf_history_free
380 : !!***
381 :
382 : !----------------------------------------------------------------------
383 :
384 : !!****f* m_scf_history/scf_history_nullify
385 : !! NAME
386 : !! scf_history_nullify
387 : !!
388 : !! FUNCTION
389 : !! Nullify (set to null) an scf_history datastructure
390 : !!
391 : !! SOURCE
392 :
393 8149 : subroutine scf_history_nullify(scf_history)
394 :
395 : !Arguments ------------------------------------
396 : class(scf_history_type),intent(inout) :: scf_history
397 : !************************************************************************
398 :
399 : !@scf_history_type
400 8149 : scf_history%history_size=-1
401 8149 : scf_history%icall=0
402 8149 : scf_history%mcprj=0
403 8149 : scf_history%mcg=0
404 8149 : scf_history%meigen=0
405 :
406 3914 : end subroutine scf_history_nullify
407 : !!***
408 :
409 0 : END MODULE m_scf_history
410 : !!***
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