Line data Source code
1 : !!****m* ABINIT/m_scfcv
2 : !! NAME
3 : !! m_scfcv
4 : !!
5 : !! FUNCTION
6 : !! FIXME: add description.
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 2014-2026 ABINIT group (JB)
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_scfcv
23 :
24 : use defs_basis
25 : use defs_wvltypes
26 : use defs_rectypes
27 : use m_abicore
28 : use m_errors
29 : use m_wffile
30 : use m_rec
31 : use m_efield
32 : use m_entropyDMFT
33 : use m_hdr
34 : use m_rcpaw
35 : use m_extfpmd
36 : use m_dtfil
37 : use m_xg_nonlop
38 :
39 : use defs_datatypes, only : pseudopotential_type
40 : use defs_abitypes, only : MPI_type
41 : use m_scf_history, only : scf_history_type
42 : use m_results_gs , only : results_gs_type
43 : use m_electronpositron, only : electronpositron_type
44 : use m_pawang, only : pawang_type
45 : use m_pawrad, only : pawrad_type
46 : use m_pawtab, only : pawtab_type
47 : use m_pawcprj, only : pawcprj_type
48 : use m_pawrhoij, only : pawrhoij_type
49 : use m_pawfgr, only : pawfgr_type
50 : use m_paw_dmft, only : paw_dmft_type
51 : use m_paw_uj, only : macro_uj_type
52 : use m_data4entropyDMFT, only : data4entropyDMFT_t, data4entropyDMFT_init, data4entropyDMFT_destroy
53 : use m_scfcv_core, only : scfcv_core
54 :
55 : implicit none
56 :
57 : private
58 :
59 : public :: scfcv_init
60 : public :: scfcv_destroy
61 : public :: scfcv_run
62 : !!***
63 :
64 : ! *************************************************************************
65 :
66 : !!****t* m_scfcv/scfcv_t
67 : !! NAME
68 : !! scfcv_t
69 : !!
70 : !! FUNCTION
71 : !! This structured datatype contains the necessary data
72 : !!
73 : !! SOURCE
74 :
75 : type, public :: scfcv_t
76 : !scalars
77 : integer,pointer :: mcg => null()
78 : integer,pointer :: mcprj => null()
79 : integer,pointer :: my_natom => null()
80 : integer,pointer :: ndtpawuj => null()
81 : integer,pointer :: pwind_alloc => null()
82 : integer,pointer :: initialized => null()
83 : integer,pointer :: nfftf => null()
84 : real(dp),pointer :: cpus => null()
85 : real(dp),pointer :: ecore => null()
86 : real(dp),pointer :: fatvshift => null()
87 : type(pawang_type),pointer :: pawang => null()
88 : type(pseudopotential_type),pointer :: psps => null()
89 : type(MPI_type),pointer :: mpi_enreg => null()
90 : type(datafiles_type),pointer :: dtfil => null()
91 : type(dataset_type),pointer :: dtset => null()
92 : type(efield_type),pointer :: dtefield => null()
93 : type(electronpositron_type),pointer :: electronpositron => null()
94 : type(hdr_type),pointer :: hdr => null()
95 : type(extfpmd_type),pointer :: extfpmd => null()
96 : type(rcpaw_type),pointer :: rcpaw => null()
97 : type(pawfgr_type),pointer :: pawfgr => null()
98 : type(recursion_type),pointer :: rec_set => null()
99 : type(results_gs_type),pointer :: results_gs => null()
100 : type(scf_history_type),pointer :: scf_history => null()
101 : type(wffile_type),pointer :: wffnew => null()
102 : type(wffile_type),pointer :: wffnow => null()
103 : type(wvl_data),pointer :: wvl => null()
104 : type(paw_dmft_type), pointer :: paw_dmft => null()
105 : type(xg_nonlop_t),pointer :: xg_nonlop => null()
106 :
107 : !arrays
108 : integer,pointer :: atindx(:) => null()
109 : integer,pointer :: atindx1(:) => null()
110 : integer, pointer :: irrzon(:,:,:) => null()
111 : integer, pointer :: symrec(:,:,:) => null()
112 : integer,pointer :: indsym(:,:,:) => null()
113 : !no_abirules
114 : integer, pointer :: kg(:,:) => null()
115 : integer, pointer :: nattyp(:) => null()
116 : integer, pointer :: npwarr(:) => null()
117 : integer, pointer :: pwind(:,:,:) => null()
118 : real(dp), pointer :: dmatpawu(:,:,:,:) => null()
119 : real(dp), pointer :: phnons(:,:,:) => null()
120 : real(dp), pointer :: pwnsfac(:,:) => null()
121 : real(dp), pointer :: ylm(:,:) => null()
122 : real(dp), pointer :: ylmgr(:,:,:) => null()
123 : real(dp), pointer :: cg(:,:) => null()
124 : real(dp), pointer :: eigen(:) => null()
125 : real(dp), pointer :: occ(:) => null()
126 : !real(dp), pointer :: rprimd(:,:) => null()
127 : !real(dp), pointer :: rhog(:,:) => null()
128 : !real(dp), pointer :: rhor(:,:) => null()
129 : real(dp), pointer :: taug(:,:) => null()
130 : real(dp), pointer :: taur(:,:) => null()
131 : real(dp), pointer :: resid(:) => null()
132 : type(pawrad_type), pointer :: pawrad(:) => null()
133 : type(pawtab_type), pointer :: pawtab(:) => null()
134 : type(macro_uj_type),pointer :: dtpawuj(:) => null()
135 : type(pawrhoij_type), pointer :: pawrhoij(:) => null()
136 : type(pawcprj_type),pointer :: cprj(:,:) => null()
137 : ! PRIVATE ATTRIBUTS
138 : type(entropyDMFT_t) ABI_PRIVATE :: entropyDMFT
139 : end type scfcv_t
140 : !!***
141 :
142 : ! *************************************************************************
143 :
144 : contains
145 : !!***
146 :
147 :
148 : !!****f* ABINIT/m_scfcv/scfcv_init
149 : !! NAME
150 : !! scfcv_init
151 : !!
152 : !! FUNCTION
153 : !! FIXME: add description.
154 : !!
155 : !! INPUTS
156 : !! scfcv=structure of scfcv
157 : !! argin(sizein)=description
158 : !!
159 : !! OUTPUT
160 : !!
161 : !! SOURCE
162 :
163 5629 : subroutine scfcv_init(this,atindx,atindx1,cg,cprj,cpus,&
164 11258 : & dmatpawu,dtefield,dtfil,dtpawuj,dtset,ecore,eigen,hdr,extfpmd,rcpaw,&
165 11258 : & indsym,initialized,irrzon,kg,mcg,mcprj,mpi_enreg,my_natom,nattyp,ndtpawuj,&
166 11258 : & nfftf,npwarr,occ,pawang,pawfgr,pawrad,pawrhoij,&
167 5629 : & pawtab,phnons,psps,pwind,pwind_alloc,pwnsfac,rec_set,&
168 5629 : & resid,results_gs,scf_history,fatvshift,&
169 5629 : & symrec,taug,taur,wvl,ylm,ylmgr,paw_dmft,wffnew,wffnow,xg_nonlop)
170 :
171 :
172 : !Arguments ------------------------------------
173 : !scalars
174 : type(scfcv_t), intent(inout) :: this
175 : integer,intent(in),target :: mcg,mcprj,my_natom,ndtpawuj,pwind_alloc
176 : integer,intent(in),target :: initialized,nfftf
177 : real(dp),intent(in),target :: cpus,ecore
178 : real(dp),intent(in),target :: fatvshift
179 : type(MPI_type),intent(in),target :: mpi_enreg
180 : type(datafiles_type),intent(in),target :: dtfil
181 : type(dataset_type),intent(in),target :: dtset
182 : type(efield_type),intent(in),target :: dtefield
183 : ! type(electronpositron_type),pointer :: electronpositron
184 : type(hdr_type),intent(in),target :: hdr
185 : type(extfpmd_type),intent(in),pointer :: extfpmd
186 : type(rcpaw_type),intent(in),pointer :: rcpaw
187 : type(pawang_type),intent(in),target :: pawang
188 : type(pawfgr_type),intent(in),target :: pawfgr
189 : type(pseudopotential_type),intent(in),target :: psps
190 : type(recursion_type),intent(in),target :: rec_set
191 : type(results_gs_type),intent(in),target :: results_gs
192 : type(scf_history_type),intent(in),target :: scf_history
193 : ! type(wffile_type),intent(in),target :: wffnew,wffnow
194 : type(wvl_data),intent(in),target :: wvl
195 : !arrays
196 : integer,intent(in),target :: atindx(dtset%natom),atindx1(dtset%natom)
197 : integer,intent(in),target :: indsym(4,dtset%nsym,dtset%natom)
198 : !no_abirules
199 : integer, intent(in),target :: irrzon(dtset%nfft**(1-1/dtset%nsym),2,(dtset%nspden/dtset%nsppol)-3*(dtset%nspden/4))
200 : integer, intent(in),target :: kg(3,dtset%mpw*dtset%mkmem)
201 : integer, intent(in),target :: nattyp(psps%ntypat),npwarr(dtset%nkpt),pwind(pwind_alloc,2,3)
202 : integer, intent(in),target :: symrec(3,3,dtset%nsym)
203 : real(dp), intent(in),target :: cg(2,mcg),dmatpawu(:,:,:,:)
204 : real(dp), intent(in),target :: eigen(dtset%mband*dtset%nkpt*dtset%nsppol)
205 : real(dp), intent(in),target :: occ(dtset%mband*dtset%nkpt*dtset%nsppol)
206 : real(dp), intent(in),target :: phnons(2,dtset%nfft**(1-1/dtset%nsym),(dtset%nspden/dtset%nsppol)-3*(dtset%nspden/4))
207 : real(dp), intent(in),target :: pwnsfac(2,pwind_alloc)
208 : ! real(dp), intent(in),target :: rprimd(3,3)
209 : ! real(dp), pointer :: rhog(:,:),rhor(:,:)
210 : real(dp), pointer :: taug(:,:),taur(:,:)
211 : real(dp), intent(in),target :: resid(dtset%mband*dtset%nkpt*dtset%nsppol)
212 : ! real(dp), intent(in),target :: xred(3,dtset%natom),xred_old(3,dtset%natom)
213 : real(dp), intent(in),target :: ylm(dtset%mpw*dtset%mkmem,psps%mpsang*psps%mpsang*psps%useylm)
214 : real(dp), intent(in),target :: ylmgr(dtset%mpw*dtset%mkmem,3,psps%mpsang*psps%mpsang*psps%useylm)
215 : type(macro_uj_type),intent(in),target :: dtpawuj(0:ndtpawuj)
216 : type(pawrhoij_type), intent(in),target :: pawrhoij(my_natom*psps%usepaw)
217 : type(pawrad_type), intent(in),target :: pawrad(psps%ntypat*psps%usepaw)
218 : type(pawtab_type), intent(in),target :: pawtab(psps%ntypat*psps%usepaw)
219 : !type(dataset_type),intent(in),target :: dtset
220 : ! type(electronpositron_type),intent(in),target :: electronpositron
221 : type(paw_dmft_type), intent(in),target :: paw_dmft
222 : type(wffile_type),intent(in),target :: wffnew,wffnow
223 : type(pawcprj_type), allocatable,intent(in),target :: cprj(:,:)
224 : type(xg_nonlop_t),intent(inout),target :: xg_nonlop
225 : !Local variables -------------------------
226 : !scalars
227 : logical :: DEBUG=.FALSE.
228 : ! *************************************************************************
229 :
230 : DBG_ENTER("COLL")
231 :
232 5629 : if (DEBUG) then
233 0 : write(std_out,*) 'INTENT(IN) ARGUMENTS ON SCFCV'
234 : ! write(std_out,*) 'atindx=',ab_scfcv_in%atindx
235 : ! write(std_out,*) 'atindx1=',ab_scfcv_in%atindx1
236 : ! write(std_out,*) 'cpus=',ab_scfcv_in%cpus
237 : ! write(std_out,*) 'ecore=',ab_scfcv_in%ecore
238 : ! write(std_out,*) 'fatvshift=',ab_scfcv_in%fatvshift
239 : ! write(std_out,*) 'indsym=',ab_scfcv_in%indsym
240 : ! write(std_out,*) 'kg=',ab_scfcv_in%kg
241 : ! write(std_out,*) 'my_natom=',ab_scfcv_in%my_natom
242 : ! write(std_out,*) 'nattyp=',ab_scfcv_in%nattyp
243 : ! write(std_out,*) 'ndtpawuj=',ab_scfcv_in%ndtpawuj
244 : ! write(std_out,*) 'npwarr=',ab_scfcv_in%npwarr
245 : ! write(std_out,*) 'phnons=',ab_scfcv_in%phnons
246 : ! write(std_out,*) 'pwind=',ab_scfcv_in%pwind
247 : ! write(std_out,*) 'pwind_alloc=',ab_scfcv_in%pwind_alloc
248 : ! write(std_out,*) 'pwnsfac=',ab_scfcv_in%pwnsfac
249 : ! write(std_out,*) 'ylm=',ab_scfcv_in%ylm
250 : ! write(std_out,*) 'ylmgr=',ab_scfcv_in%ylmgr
251 : !! write(std_out,*) 'pawang=',ab_scfcv_in%pawang
252 : !! write(std_out,*) 'pawrad=',ab_scfcv_in%pawrad
253 : !! write(std_out,*) 'pawtab=',ab_scfcv_in%pawtab
254 : !! write(std_out,*) 'psps=',ab_scfcv_in%psps
255 : end if
256 :
257 5629 : this%atindx=>atindx
258 5629 : this%atindx1=>atindx1
259 5629 : this%cpus=>cpus
260 5629 : this%ecore=>ecore
261 5629 : this%fatvshift=>fatvshift
262 5629 : this%indsym=>indsym
263 5629 : this%kg=>kg
264 5629 : this%mcg=>mcg
265 5629 : this%mcprj=>mcprj
266 5629 : this%my_natom=>my_natom
267 5629 : this%nattyp=>nattyp
268 5629 : this%ndtpawuj=>ndtpawuj
269 5629 : this%npwarr=>npwarr
270 5629 : this%pawang=>pawang
271 5629 : this%pawrad=>pawrad
272 5629 : this%pawtab=>pawtab
273 5629 : this%phnons=>phnons
274 5629 : this%psps=>psps
275 5629 : this%pwind=>pwind
276 5629 : this%pwind_alloc=>pwind_alloc
277 5629 : this%pwnsfac=>pwnsfac
278 5629 : this%ylm=>ylm
279 5629 : this%ylmgr=>ylmgr
280 :
281 5629 : this%cg=>cg
282 5629 : this%cprj=>cprj
283 5629 : this%dmatpawu=>dmatpawu
284 5629 : this%dtefield=>dtefield
285 5629 : this%dtfil=>dtfil
286 5629 : this%dtpawuj=>dtpawuj
287 5629 : this%eigen=>eigen
288 5629 : this%hdr=>hdr
289 5629 : this%extfpmd=>extfpmd
290 5629 : this%rcpaw=>rcpaw
291 5629 : this%initialized=>initialized
292 5629 : this%irrzon=>irrzon
293 5629 : this%mpi_enreg=>mpi_enreg
294 5629 : this%nfftf=>nfftf
295 5629 : this%occ=>occ
296 5629 : this%pawfgr=>pawfgr
297 5629 : this%pawrhoij=>pawrhoij
298 5629 : this%pawtab=>pawtab
299 5629 : this%rec_set=>rec_set
300 5629 : this%resid=>resid
301 5629 : this%results_gs=>results_gs
302 5629 : this%scf_history=>scf_history
303 5629 : this%symrec=>symrec
304 5629 : this%taug=>taug
305 5629 : this%taur=>taur
306 5629 : this%wvl=>wvl
307 :
308 5629 : this%dtset=>dtset
309 : !this%electronpositron=>electronpositron
310 5629 : this%paw_dmft=>paw_dmft
311 : !this%rhog=>rhog
312 : !this%rhor=>rhor
313 : !this%rprimd=>rprimd
314 5629 : this%wffnew=>wffnew
315 5629 : this%wffnow=>wffnow
316 : !this%xred=>xred
317 : !this%xred_old=>xred_old
318 5629 : this%xg_nonlop=>xg_nonlop
319 :
320 :
321 : !!!!!!!!! INITIALIZE or REINITIALIZE parallelization here !!
322 : ! TODO at next step
323 : !if ( this%dtset%usedmft /= 0 ) then
324 : ! call data4entropyDMFT_init(this%paw_dmft%forentropyDMFT,&
325 : ! this%dtset%natom,&
326 : ! this%dtset%typat,&
327 : ! this%dtset%lpawu,&
328 : ! this%dtset%dmft_t2g==1, &
329 : ! this%dtset%upawu,& !!! Should use this%pawtab%upawu
330 : ! this%dtset%jpawu) !!! Should use this%pawtab%jpawu
331 : !end if
332 :
333 : !call entropyDMFT_init(this%entropyDMFT,this%dtset,this%pawtab,this%mpi_enreg%comm_cell,this%dtfil%filnam_ds(3),this%dtfil%filnam_ds(4)) ! Do something only if DMFT and dmft_entropy = 1
334 :
335 : DBG_EXIT("COLL")
336 :
337 5629 : end subroutine scfcv_init
338 : !!***
339 :
340 :
341 : !!****f* ABINIT/m_scfcv/scfcv_destroy
342 : !! NAME
343 : !! scfcv_destroy
344 : !!
345 : !! FUNCTION
346 : !! FIXME: add description.
347 : !!
348 : !! INPUTS
349 : !! scfcv=structure of scfcv
350 : !!
351 : !! SOURCE
352 :
353 5673 : subroutine scfcv_destroy(this)
354 :
355 : !Arguments ------------------------------------
356 : type(scfcv_t), intent(inout) :: this
357 :
358 : !Local variables-------------------------------
359 :
360 : ! *************************************************************************
361 :
362 : DBG_ENTER("COLL")
363 :
364 : !scalars
365 5673 : this%mcg => null()
366 5673 : this%mcprj => null()
367 5673 : this%my_natom => null()
368 5673 : this%ndtpawuj => null()
369 5673 : this%pwind_alloc => null()
370 5673 : this%initialized => null()
371 5673 : this%nfftf => null()
372 5673 : this%cpus => null()
373 5673 : this%ecore => null()
374 5673 : this%fatvshift => null()
375 5673 : this%pawang => null()
376 5673 : this%psps => null()
377 5673 : this%mpi_enreg => null()
378 5673 : this%dtfil => null()
379 5673 : this%dtset => null()
380 5673 : this%dtefield => null()
381 5673 : this%electronpositron => null()
382 5673 : this%hdr => null()
383 5673 : this%extfpmd => null()
384 5673 : this%rcpaw=>null()
385 5673 : this%pawfgr => null()
386 5673 : this%rec_set => null()
387 5673 : this%results_gs => null()
388 5673 : this%scf_history => null()
389 5673 : this%wffnew => null()
390 5673 : this%wffnow => null()
391 5673 : this%wvl => null()
392 5673 : this%paw_dmft => null()
393 :
394 : !arrays
395 5673 : this%atindx => null()
396 5673 : this%atindx1 => null()
397 5673 : this%irrzon => null()
398 5673 : this%symrec => null()
399 5673 : this%indsym => null()
400 : !no_abirules
401 5673 : this%kg => null()
402 5673 : this%nattyp => null()
403 5673 : this%npwarr => null()
404 5673 : this%pwind => null()
405 5673 : this%phnons => null()
406 5673 : this%pwnsfac => null()
407 5673 : this%ylm => null()
408 5673 : this%ylmgr => null()
409 5673 : this%cg => null()
410 5673 : this%cprj => null()
411 5673 : this%dmatpawu => null()
412 5673 : this%eigen => null()
413 5673 : this%occ => null()
414 : !this%rprimd
415 : !this%rhog => null()
416 : !this%rhor => null()
417 5673 : this%taug => null()
418 5673 : this%taur => null()
419 5673 : this%resid => null()
420 5673 : this%pawrad => null()
421 5673 : this%pawtab => null()
422 5673 : this%dtpawuj => null()
423 5673 : this%pawrhoij => null()
424 5673 : this%xg_nonlop=>null()
425 :
426 : ! This call should be done inside destroy_sc_dmft
427 : !if ( this%dtset%usedmft /= 0 ) then
428 : ! call data4entropyDMFT_destroy(this%paw_dmft%forentropyDMFT)
429 : !end if
430 : !call entropyDMFT_destroy(this%entropyDMFT)
431 :
432 : DBG_EXIT("COLL")
433 :
434 5673 : end subroutine scfcv_destroy
435 : !!***
436 :
437 : !!****f* ABINIT/m_scfcv/scfcv_run
438 : !! NAME
439 : !! scfcv_run
440 : !!
441 : !! FUNCTION
442 : !! FIXME: add description.
443 : !!
444 : !! INPUTS
445 : !! itimes(2)=itime array, contain itime=itimes(1) and itimimage_gstate=itimes(2) from outer loops
446 : !! scfcv=structure of scfcv
447 : !!
448 : !! OUTPUT
449 : !!
450 : !! SOURCE
451 :
452 6912 : subroutine scfcv_run(this, electronpositron, itimes, rhog, rhor, rprimd, xred, xred_old, conv_retcode)
453 :
454 : !Arguments ------------------------------------
455 : type(scfcv_t), intent(inout) :: this
456 : integer,intent(in) :: itimes(2)
457 : type(electronpositron_type),pointer:: electronpositron
458 : real(dp), intent(inout) :: rprimd(3,3)
459 : real(dp), intent(inout) :: xred(3,this%dtset%natom)
460 : real(dp), intent(inout) :: xred_old(3,this%dtset%natom)
461 : real(dp), pointer, intent(inout) :: rhog(:,:)
462 : real(dp), pointer, intent(inout) :: rhor(:,:)
463 : integer ,intent(out) :: conv_retcode
464 :
465 : !Local variables-------------------------------
466 :
467 : ! *************************************************************************
468 :
469 : DBG_ENTER("COLL")
470 :
471 : !!! Should be changed if special parallelization.
472 :
473 : ! Moved inside mover.F90 before this call
474 : !call scfcv_reformatWFK(this,rhog, rhor, rprimd, xred, xred_old)
475 :
476 : ! First initialize the datatype to gather information
477 :
478 : !debug purpose
479 : !this%electronpositron => electronpositron
480 6912 : if ( this%dtset%dmft_entropy == 0 ) then
481 6909 : call scfcv_scfcv(this, electronpositron, itimes, rhog, rhor, rprimd, xred, xred_old, conv_retcode)
482 3 : elseif ( this%dtset%dmft_entropy >=1 ) then
483 3 : call scfcv_runWEntropyDMFT(this, electronpositron,itimes, rhog,rhor,rprimd,xred,xred_old,conv_retcode)
484 : end if
485 :
486 : DBG_EXIT("COLL")
487 :
488 6912 : end subroutine scfcv_run
489 : !!***
490 :
491 :
492 : !!!!****f* ABINIT/m_scfcv/scfcv_reformatWFK
493 : !!!! NAME
494 : !!!! scfcv_reformatWFK
495 : !!!!
496 : !!!! FUNCTION
497 : !!!! FIXME: add description.
498 : !!!!
499 : !!!! INPUTS
500 : !!!! scfcv=structure of scfcv
501 : !!!! argin(sizein)=description
502 : !!!!
503 : !!!! OUTPUT
504 : !!!! argout(sizeout)=description
505 : !!!!
506 : !!!! SIDE EFFECTS
507 : !!!!
508 : !!!! NOTES
509 : !!!!
510 : !!!! SOURCE
511 : !!
512 : !!subroutine scfcv_reformatWFK(this,rhog, rhor, rprimd, xred, xred_old)
513 : !!
514 : !!
515 : !! type(scfcv_t), intent(inout) :: this
516 : !! real(dp), intent(inout) :: xred(3,this%dtset%natom)
517 : !! real(dp), intent(inout) :: xred_old(3,this%dtset%natom)
518 : !! real(dp), intent(inout) :: rprimd(3,3)
519 : !! real(dp), pointer, intent(inout) :: rhog(:,:)
520 : !! real(dp), pointer, intent(inout) :: rhor(:,:)
521 : !!
522 : !!!WVL - reformat the wavefunctions in the case of xred != xred_old
523 : !! if (this%dtset%usewvl == 1 .and. maxval(xred_old - xred) > zero) then
524 : !!! WVL - Before running scfcv, on non-first geometry step iterations,
525 : !!! we need to reformat the wavefunctions, taking into acount the new
526 : !!! coordinates.
527 : !!! We prepare to change rhog (to be removed) and rhor.
528 : !! ABI_FREE(rhog)
529 : !! ABI_FREE(rhor)
530 : !!
531 : !! call wvl_wfsinp_reformat(this%dtset, this%mpi_enreg,&
532 : !!& this%psps, rprimd, this%wvl, xred, xred_old)
533 : !! this%nfftf = this%dtset%nfft
534 : !!
535 : !! ABI_MALLOC(rhog,(2, this%dtset%nfft))
536 : !! ABI_MALLOC(rhor,(2, this%dtset%nfft))
537 : !! call wvl_mkrho(this%dtset, this%irrzon, this%mpi_enreg,&
538 : !!& this%phnons, rhor,this%wvl%wfs,this%wvl%den)
539 : !! end if
540 : !!
541 : !!end subroutine scfcv_reformatWFK
542 : !!!!***
543 :
544 : !!****f* ABINIT/m_scfcv/scfcv_runWEntropyDMFT
545 : !! NAME
546 : !! scfcv_runWEntropyDMFT
547 : !!
548 : !! FUNCTION
549 : !! FIXME: add description.
550 : !!
551 : !! INPUTS
552 : !! itimes(2)=itime array, contain itime=itimes(1) and itimimage_gstate=itimes(2) from outer loops
553 : !! scfcv=structure of scfcv
554 : !! argin(sizein)=description
555 : !!
556 : !! OUTPUT
557 : !! argout(sizeout)=description
558 : !!
559 : !! SIDE EFFECTS
560 : !!
561 : !! NOTES
562 : !!
563 : !! SOURCE
564 :
565 3 : subroutine scfcv_runWEntropyDMFT(this,electronpositron,itimes,rhog,rhor,rprimd,xred,xred_old,conv_retcode)
566 :
567 :
568 : !Arguments ------------------------------------
569 : type(scfcv_t), intent(inout) :: this
570 : integer,intent(in) :: itimes(2)
571 : type(electronpositron_type),pointer :: electronpositron
572 : real(dp), intent(inout) :: rprimd(3,3)
573 : real(dp), intent(inout) :: xred(3,this%dtset%natom)
574 : real(dp), intent(inout) :: xred_old(3,this%dtset%natom)
575 : real(dp), pointer, intent(inout) :: rhog(:,:)
576 : real(dp), pointer, intent(inout) :: rhor(:,:)
577 : integer , intent(out) :: conv_retcode
578 :
579 : !Local variables-------------------------------
580 :
581 : ! *************************************************************************
582 :
583 : DBG_ENTER("COLL")
584 :
585 : !if ( this%dtset%usedmft /= 0 ) then
586 : ! call data4entropyDMFT_init(this%paw_dmft%forentropyDMFT,&
587 : ! this%dtset%natom,&
588 : ! this%dtset%typat,&
589 : ! this%dtset%lpawu,&
590 : ! this%dtset%dmft_t2g==1, &
591 : ! this%dtset%upawu,& !!! Should use this%pawtab%upawu
592 : ! this%dtset%jpawu) !!! Should use this%pawtab%jpawu
593 : !end if
594 :
595 : call entropyDMFT_init(this%entropyDMFT,this%dtset,this%pawtab,this%mpi_enreg%comm_cell,&
596 3 : & this%dtfil%filnam_ds(3),this%dtfil%filnam_ds(4)) ! Do something only if DMFT and dmft_entropy = 1
597 :
598 : ! Start loop over all integration points (lambda)
599 : ! TODO WORK ON PARALLELISATION HERE
600 12 : do while (entropyDMFT_nextLambda(this%entropyDMFT,this%dtset,this%pawtab,this%pawang,this%pawrad))
601 :
602 : !-----------------------------------------------------
603 9 : call scfcv_scfcv(this, electronpositron,itimes,rhog,rhor,rprimd,xred,xred_old,conv_retcode)
604 : !-----------------------------------------------------
605 9 : call entropyDMFT_addIntegrand(this%entropyDMFT,this%dtset, this%results_gs%energies,this%paw_dmft%forentropyDMFT)
606 :
607 : end do !!! End loop for entropy DMFT
608 :
609 : ! GATHER DATA HERE OR INSIDE THE NEXT CALL ?
610 3 : call entropyDMFT_computeEntropy(this%entropyDMFT,this%results_gs%energies%entropy_ks)
611 : !-----------------------------------------------------
612 : ! This call should be done inside destroy_sc_dmft
613 : !if ( this%dtset%usedmft /= 0 ) then
614 : ! call data4entropyDMFT_destroy(this%paw_dmft%forentropyDMFT)
615 : !end if
616 3 : call entropyDMFT_destroy(this%entropyDMFT)
617 :
618 : DBG_EXIT("COLL")
619 :
620 3 : end subroutine scfcv_runWEntropyDMFT
621 : !!***
622 :
623 : !!****f* ABINIT/m_scfcv/scfcv_scfcv
624 : !! NAME
625 : !! scfcv_scfcv
626 : !!
627 : !! FUNCTION
628 : !! FIXME: add description.
629 : !!
630 : !! INPUTS
631 : !! scfcv=structure of scfcv
632 : !! itimes(2)=itime array, contain itime=itimes(1) and itimimage_gstate=itimes(2) from outer loops
633 : !!
634 : !! NOTES
635 : !! Wrapper to scfcv to avoid circular dependencies ...
636 : !!
637 : !! SOURCE
638 :
639 6918 : subroutine scfcv_scfcv(this, electronpositron, itimes, rhog, rhor, rprimd, xred, xred_old, conv_retcode)
640 :
641 : type(scfcv_t), intent(inout) :: this
642 : integer,intent(in) :: itimes(2)
643 : type(electronpositron_type),pointer :: electronpositron
644 : real(dp), intent(inout) :: rprimd(3,3)
645 : real(dp), intent(inout) :: xred(3,this%dtset%natom)
646 : real(dp), intent(inout) :: xred_old(3,this%dtset%natom)
647 : real(dp), pointer, intent(inout) :: rhog(:,:)
648 : real(dp), pointer, intent(inout) :: rhor(:,:)
649 : integer , intent(out) :: conv_retcode
650 :
651 : call scfcv_core(this%atindx,this%atindx1,this%cg,this%cprj,this%cpus,this%dmatpawu,this%dtefield,this%dtfil,&
652 : this%dtpawuj,&
653 : this%dtset,this%ecore,this%eigen,electronpositron,this%fatvshift,this%hdr,this%extfpmd,this%rcpaw,this%indsym,&
654 : this%initialized,this%irrzon,itimes,this%kg,this%mcg,this%mcprj,this%mpi_enreg,this%my_natom,this%nattyp,this%ndtpawuj,&
655 : this%nfftf,this%npwarr,&
656 : this%occ,this%paw_dmft,this%pawang,this%pawfgr,this%pawrad,this%pawrhoij,this%pawtab,this%phnons,this%psps,this%pwind,&
657 : this%pwind_alloc,this%pwnsfac,this%rec_set,this%resid,this%results_gs,rhog,rhor,rprimd,&
658 : this%scf_history,this%symrec,this%taug,this%taur,this%wffnew,this%wvl,this%xg_nonlop,xred,xred_old,this%ylm,this%ylmgr,&
659 6918 : conv_retcode)
660 :
661 6918 : end subroutine scfcv_scfcv
662 :
663 0 : end module m_scfcv
664 : !!***
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