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qs_mixing_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9MODULE qs_mixing_utils
10
11 USE cp_control_types, ONLY: dft_control_type
12 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
13 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
14 USE dbcsr_api, ONLY: dbcsr_create,&
15 dbcsr_p_type,&
16 dbcsr_set,&
17 dbcsr_type,&
18 dbcsr_type_symmetric
19 USE distribution_1d_types, ONLY: distribution_1d_type
20 USE kinds, ONLY: dp
21 USE message_passing, ONLY: mp_para_env_type
22 USE pw_types, ONLY: pw_c1d_gs_type
23 USE qs_density_mixing_types, ONLY: broyden_mixing_nr,&
24 gspace_mixing_nr,&
25 mixing_storage_type,&
26 multisecant_mixing_nr,&
27 pulay_mixing_nr
28 USE qs_environment_types, ONLY: get_qs_env,&
29 qs_environment_type
30 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
31 USE qs_rho_atom_types, ONLY: rho_atom_type
32 USE qs_rho_types, ONLY: qs_rho_get,&
33 qs_rho_type
34 USE qs_scf_methods, ONLY: cp_sm_mix
35#include "./base/base_uses.f90"
36
37 IMPLICIT NONE
38
39 PRIVATE
40
41 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mixing_utils'
42
43 PUBLIC :: mixing_allocate, mixing_init, charge_mixing_init, &
44 self_consistency_check
45
46CONTAINS
47
48! **************************************************************************************************
49!> \brief ...
50!> \param rho_ao ...
51!> \param p_delta ...
52!> \param para_env ...
53!> \param p_out ...
54!> \param delta ...
55! **************************************************************************************************
56 SUBROUTINE self_consistency_check(rho_ao, p_delta, para_env, p_out, delta)
57 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao, p_delta
58 TYPE(mp_para_env_type), POINTER :: para_env
59 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: p_out
60 REAL(kind=dp), INTENT(INOUT) :: delta
61
62 CHARACTER(len=*), PARAMETER :: routinen = 'self_consistency_check'
63
64 INTEGER :: handle, ic, ispin, nimg, nspins
65 REAL(kind=dp) :: tmp
66 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_q, p_in
67
68 CALL timeset(routinen, handle)
69
70 NULLIFY (matrix_q, p_in)
71
72 cpassert(ASSOCIATED(p_out))
73 NULLIFY (matrix_q, p_in)
74 p_in => rho_ao
75 matrix_q => p_delta
76 nspins = SIZE(p_in, 1)
77 nimg = SIZE(p_in, 2)
78
79 ! Compute the difference (p_out - p_in)and check convergence
80 delta = 0.0_dp
81 DO ispin = 1, nspins
82 DO ic = 1, nimg
83 CALL dbcsr_set(matrix_q(ispin, ic)%matrix, 0.0_dp)
84 CALL cp_sm_mix(m1=p_out(ispin, ic)%matrix, m2=p_in(ispin, ic)%matrix, &
85 p_mix=1.0_dp, delta=tmp, para_env=para_env, &
86 m3=matrix_q(ispin, ic)%matrix)
87 delta = max(tmp, delta)
88 END DO
89 END DO
90 CALL timestop(handle)
91
92 END SUBROUTINE self_consistency_check
93
94! **************************************************************************************************
95!> \brief allocation needed when density mixing is used
96!> \param qs_env ...
97!> \param mixing_method ...
98!> \param p_mix_new ...
99!> \param p_delta ...
100!> \param nspins ...
101!> \param mixing_store ...
102!> \par History
103!> 05.2009 created [MI]
104!> 08.2014 kpoints [JGH]
105!> 02.2015 changed input to make g-space mixing available in linear scaling SCF [Patrick Seewald]
106!> 02.2019 charge mixing [JGH]
107!> \author fawzi
108! **************************************************************************************************
109 SUBROUTINE mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mixing_store)
110 TYPE(qs_environment_type), POINTER :: qs_env
111 INTEGER :: mixing_method
112 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
113 POINTER :: p_mix_new, p_delta
114 INTEGER, INTENT(IN) :: nspins
115 TYPE(mixing_storage_type), POINTER :: mixing_store
116
117 CHARACTER(LEN=*), PARAMETER :: routinen = 'mixing_allocate'
118
119 INTEGER :: handle, i, ia, iat, ic, ikind, ispin, &
120 max_shell, na, natom, nbuffer, nel, &
121 nimg, nkind
122 LOGICAL :: charge_mixing
123 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
124 TYPE(dbcsr_type), POINTER :: refmatrix
125 TYPE(dft_control_type), POINTER :: dft_control
126 TYPE(distribution_1d_type), POINTER :: distribution_1d
127 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
128 POINTER :: sab_orb
129 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
130
131 CALL timeset(routinen, handle)
132
133 NULLIFY (matrix_s, dft_control, sab_orb, refmatrix, rho_atom)
134 CALL get_qs_env(qs_env, &
135 sab_orb=sab_orb, &
136 matrix_s_kp=matrix_s, &
137 dft_control=dft_control)
138
139 charge_mixing = dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb &
140 .OR. dft_control%qs_control%semi_empirical
141 refmatrix => matrix_s(1, 1)%matrix
142 nimg = dft_control%nimages
143
144 ! *** allocate p_mix_new ***
145 IF (PRESENT(p_mix_new)) THEN
146 IF (.NOT. ASSOCIATED(p_mix_new)) THEN
147 CALL dbcsr_allocate_matrix_set(p_mix_new, nspins, nimg)
148 DO i = 1, nspins
149 DO ic = 1, nimg
150 ALLOCATE (p_mix_new(i, ic)%matrix)
151 CALL dbcsr_create(matrix=p_mix_new(i, ic)%matrix, template=refmatrix, &
152 name="SCF DENSITY", matrix_type=dbcsr_type_symmetric, nze=0)
153 CALL cp_dbcsr_alloc_block_from_nbl(p_mix_new(i, ic)%matrix, sab_orb)
154 CALL dbcsr_set(p_mix_new(i, ic)%matrix, 0.0_dp)
155 END DO
156 END DO
157 END IF
158 END IF
159
160 ! *** allocate p_delta ***
161 IF (PRESENT(p_delta)) THEN
162 IF (mixing_method >= gspace_mixing_nr) THEN
163 IF (.NOT. ASSOCIATED(p_delta)) THEN
164 CALL dbcsr_allocate_matrix_set(p_delta, nspins, nimg)
165 DO i = 1, nspins
166 DO ic = 1, nimg
167 ALLOCATE (p_delta(i, ic)%matrix)
168 CALL dbcsr_create(matrix=p_delta(i, ic)%matrix, template=refmatrix, &
169 name="SCF DENSITY", matrix_type=dbcsr_type_symmetric, nze=0)
170 CALL cp_dbcsr_alloc_block_from_nbl(p_delta(i, ic)%matrix, sab_orb)
171 CALL dbcsr_set(p_delta(i, ic)%matrix, 0.0_dp)
172 END DO
173 END DO
174 END IF
175 cpassert(ASSOCIATED(mixing_store))
176 END IF
177 END IF
178
179 IF (charge_mixing) THEN
180 ! *** allocate buffer for charge mixing ***
181 IF (mixing_method >= gspace_mixing_nr) THEN
182 cpassert(.NOT. mixing_store%gmix_p)
183 IF (dft_control%qs_control%dftb) THEN
184 max_shell = 1
185 ELSEIF (dft_control%qs_control%xtb) THEN
186 max_shell = 5
187 ELSE
188 cpabort('UNKNOWN METHOD')
189 END IF
190 nbuffer = mixing_store%nbuffer
191 mixing_store%ncall = 0
192 CALL get_qs_env(qs_env, local_particles=distribution_1d)
193 nkind = SIZE(distribution_1d%n_el)
194 na = sum(distribution_1d%n_el(:))
195 IF (ASSOCIATED(mixing_store%atlist)) DEALLOCATE (mixing_store%atlist)
196 ALLOCATE (mixing_store%atlist(na))
197 mixing_store%nat_local = na
198 mixing_store%max_shell = max_shell
199 ia = 0
200 DO ikind = 1, nkind
201 nel = distribution_1d%n_el(ikind)
202 DO iat = 1, nel
203 ia = ia + 1
204 mixing_store%atlist(ia) = distribution_1d%list(ikind)%array(iat)
205 END DO
206 END DO
207 IF (ASSOCIATED(mixing_store%acharge)) DEALLOCATE (mixing_store%acharge)
208 ALLOCATE (mixing_store%acharge(na, max_shell, nbuffer))
209 IF (ASSOCIATED(mixing_store%dacharge)) DEALLOCATE (mixing_store%dacharge)
210 ALLOCATE (mixing_store%dacharge(na, max_shell, nbuffer))
211 END IF
212 IF (mixing_method == pulay_mixing_nr) THEN
213 IF (ASSOCIATED(mixing_store%pulay_matrix)) DEALLOCATE (mixing_store%pulay_matrix)
214 ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer, nspins))
215 mixing_store%pulay_matrix = 0.0_dp
216 ELSEIF (mixing_method == broyden_mixing_nr) THEN
217 IF (ASSOCIATED(mixing_store%abroy)) DEALLOCATE (mixing_store%abroy)
218 ALLOCATE (mixing_store%abroy(nbuffer, nbuffer))
219 mixing_store%abroy = 0.0_dp
220 IF (ASSOCIATED(mixing_store%wbroy)) DEALLOCATE (mixing_store%wbroy)
221 ALLOCATE (mixing_store%wbroy(nbuffer))
222 mixing_store%wbroy = 0.0_dp
223 IF (ASSOCIATED(mixing_store%dfbroy)) DEALLOCATE (mixing_store%dfbroy)
224 ALLOCATE (mixing_store%dfbroy(na, max_shell, nbuffer))
225 mixing_store%dfbroy = 0.0_dp
226 IF (ASSOCIATED(mixing_store%ubroy)) DEALLOCATE (mixing_store%ubroy)
227 ALLOCATE (mixing_store%ubroy(na, max_shell, nbuffer))
228 mixing_store%ubroy = 0.0_dp
229 ELSEIF (mixing_method == multisecant_mixing_nr) THEN
230 cpabort("multisecant_mixing not available")
231 END IF
232 ELSE
233 ! *** allocate buffer for gspace mixing ***
234 IF (mixing_method >= gspace_mixing_nr) THEN
235 nbuffer = mixing_store%nbuffer
236 mixing_store%ncall = 0
237 IF (.NOT. ASSOCIATED(mixing_store%rhoin)) THEN
238 ALLOCATE (mixing_store%rhoin(nspins))
239 DO ispin = 1, nspins
240 NULLIFY (mixing_store%rhoin(ispin)%cc)
241 END DO
242 END IF
243
244 IF (mixing_store%gmix_p .AND. dft_control%qs_control%gapw) THEN
245 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
246 natom = SIZE(rho_atom)
247 IF (.NOT. ASSOCIATED(mixing_store%paw)) THEN
248 ALLOCATE (mixing_store%paw(natom))
249 mixing_store%paw = .false.
250 ALLOCATE (mixing_store%cpc_h_in(natom, nspins))
251 ALLOCATE (mixing_store%cpc_s_in(natom, nspins))
252 DO ispin = 1, nspins
253 DO iat = 1, natom
254 NULLIFY (mixing_store%cpc_h_in(iat, ispin)%r_coef)
255 NULLIFY (mixing_store%cpc_s_in(iat, ispin)%r_coef)
256 END DO
257 END DO
258 END IF
259 END IF
260 END IF
261
262 ! *** allocare res_buffer if needed
263 IF (mixing_method >= pulay_mixing_nr) THEN
264 IF (.NOT. ASSOCIATED(mixing_store%res_buffer)) THEN
265 ALLOCATE (mixing_store%res_buffer(nbuffer, nspins))
266 DO ispin = 1, nspins
267 DO i = 1, nbuffer
268 NULLIFY (mixing_store%res_buffer(i, ispin)%cc)
269 END DO
270 END DO
271 END IF
272 END IF
273
274 ! *** allocate pulay
275 IF (mixing_method == pulay_mixing_nr) THEN
276 IF (.NOT. ASSOCIATED(mixing_store%pulay_matrix)) THEN
277 ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer, nspins))
278 END IF
279
280 IF (.NOT. ASSOCIATED(mixing_store%rhoin_buffer)) THEN
281 ALLOCATE (mixing_store%rhoin_buffer(nbuffer, nspins))
282 DO ispin = 1, nspins
283 DO i = 1, nbuffer
284 NULLIFY (mixing_store%rhoin_buffer(i, ispin)%cc)
285 END DO
286 END DO
287 END IF
288 IF (mixing_store%gmix_p) THEN
289 IF (dft_control%qs_control%gapw) THEN
290 IF (.NOT. ASSOCIATED(mixing_store%cpc_h_in_buffer)) THEN
291 ALLOCATE (mixing_store%cpc_h_in_buffer(nbuffer, natom, nspins))
292 ALLOCATE (mixing_store%cpc_s_in_buffer(nbuffer, natom, nspins))
293 ALLOCATE (mixing_store%cpc_h_res_buffer(nbuffer, natom, nspins))
294 ALLOCATE (mixing_store%cpc_s_res_buffer(nbuffer, natom, nspins))
295 DO ispin = 1, nspins
296 DO iat = 1, natom
297 DO i = 1, nbuffer
298 NULLIFY (mixing_store%cpc_h_in_buffer(i, iat, ispin)%r_coef)
299 NULLIFY (mixing_store%cpc_s_in_buffer(i, iat, ispin)%r_coef)
300 NULLIFY (mixing_store%cpc_h_res_buffer(i, iat, ispin)%r_coef)
301 NULLIFY (mixing_store%cpc_s_res_buffer(i, iat, ispin)%r_coef)
302 END DO
303 END DO
304 END DO
305 END IF
306 END IF
307 END IF
308
309 END IF
310 ! *** allocate broyden buffer ***
311 IF (mixing_method == broyden_mixing_nr) THEN
312 IF (.NOT. ASSOCIATED(mixing_store%rhoin_old)) THEN
313 ALLOCATE (mixing_store%rhoin_old(nspins))
314 DO ispin = 1, nspins
315 NULLIFY (mixing_store%rhoin_old(ispin)%cc)
316 END DO
317 END IF
318 IF (.NOT. ASSOCIATED(mixing_store%drho_buffer)) THEN
319 ALLOCATE (mixing_store%drho_buffer(nbuffer, nspins))
320 ALLOCATE (mixing_store%last_res(nspins))
321 DO ispin = 1, nspins
322 DO i = 1, nbuffer
323 NULLIFY (mixing_store%drho_buffer(i, ispin)%cc)
324 END DO
325 NULLIFY (mixing_store%last_res(ispin)%cc)
326 END DO
327 END IF
328 IF (mixing_store%gmix_p) THEN
329
330 IF (dft_control%qs_control%gapw) THEN
331 IF (.NOT. ASSOCIATED(mixing_store%cpc_h_old)) THEN
332 ALLOCATE (mixing_store%cpc_h_old(natom, nspins))
333 ALLOCATE (mixing_store%cpc_s_old(natom, nspins))
334 DO ispin = 1, nspins
335 DO iat = 1, natom
336 NULLIFY (mixing_store%cpc_h_old(iat, ispin)%r_coef)
337 NULLIFY (mixing_store%cpc_s_old(iat, ispin)%r_coef)
338 END DO
339 END DO
340 END IF
341 IF (.NOT. ASSOCIATED(mixing_store%dcpc_h_in)) THEN
342 ALLOCATE (mixing_store%dcpc_h_in(nbuffer, natom, nspins))
343 ALLOCATE (mixing_store%dcpc_s_in(nbuffer, natom, nspins))
344 ALLOCATE (mixing_store%cpc_h_lastres(natom, nspins))
345 ALLOCATE (mixing_store%cpc_s_lastres(natom, nspins))
346 DO ispin = 1, nspins
347 DO iat = 1, natom
348 DO i = 1, nbuffer
349 NULLIFY (mixing_store%dcpc_h_in(i, iat, ispin)%r_coef)
350 NULLIFY (mixing_store%dcpc_s_in(i, iat, ispin)%r_coef)
351 END DO
352 NULLIFY (mixing_store%cpc_h_lastres(iat, ispin)%r_coef)
353 NULLIFY (mixing_store%cpc_s_lastres(iat, ispin)%r_coef)
354 END DO
355 END DO
356 END IF
357 END IF
358 END IF
359 END IF
360
361 ! *** allocate multisecant buffer ***
362 IF (mixing_method == multisecant_mixing_nr) THEN
363 IF (.NOT. ASSOCIATED(mixing_store%norm_res_buffer)) THEN
364 ALLOCATE (mixing_store%norm_res_buffer(nbuffer, nspins))
365 END IF
366 END IF
367
368 IF (mixing_method == multisecant_mixing_nr) THEN
369 IF (.NOT. ASSOCIATED(mixing_store%rhoin_buffer)) THEN
370 ALLOCATE (mixing_store%rhoin_buffer(nbuffer, nspins))
371 DO ispin = 1, nspins
372 DO i = 1, nbuffer
373 NULLIFY (mixing_store%rhoin_buffer(i, ispin)%cc)
374 END DO
375 END DO
376 END IF
377 END IF
378
379 END IF
380
381 CALL timestop(handle)
382
383 END SUBROUTINE mixing_allocate
384
385! **************************************************************************************************
386!> \brief initialiation needed when gspace mixing is used
387!> \param mixing_method ...
388!> \param rho ...
389!> \param mixing_store ...
390!> \param para_env ...
391!> \param rho_atom ...
392!> \par History
393!> 05.2009 created [MI]
394!> \author MI
395! **************************************************************************************************
396 SUBROUTINE mixing_init(mixing_method, rho, mixing_store, para_env, rho_atom)
397 INTEGER, INTENT(IN) :: mixing_method
398 TYPE(qs_rho_type), POINTER :: rho
399 TYPE(mixing_storage_type), POINTER :: mixing_store
400 TYPE(mp_para_env_type), POINTER :: para_env
401 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
402 POINTER :: rho_atom
403
404 CHARACTER(len=*), PARAMETER :: routinen = 'mixing_init'
405
406 INTEGER :: handle, iat, ib, ig, ig1, ig_count, &
407 iproc, ispin, n1, n2, natom, nbuffer, &
408 ng, nimg, nspin
409 REAL(dp) :: bconst, beta, fdamp, g2max, g2min, kmin
410 REAL(dp), DIMENSION(:), POINTER :: g2
411 REAL(dp), DIMENSION(:, :), POINTER :: g_vec
412 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
413 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
414
415 CALL timeset(routinen, handle)
416
417 NULLIFY (g2, g_vec, rho_ao_kp, rho_g)
418 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
419
420 nspin = SIZE(rho_g)
421 ng = SIZE(rho_g(1)%pw_grid%gsq, 1)
422 nimg = SIZE(rho_ao_kp, 2)
423 mixing_store%ig_max = ng
424 g2 => rho_g(1)%pw_grid%gsq
425 g_vec => rho_g(1)%pw_grid%g
426
427 IF (mixing_store%max_gvec_exp > 0._dp) THEN
428 DO ig = 1, ng
429 IF (g2(ig) > mixing_store%max_g2) THEN
430 mixing_store%ig_max = ig
431 EXIT
432 END IF
433 END DO
434 END IF
435
436 IF (.NOT. ASSOCIATED(mixing_store%kerker_factor)) THEN
437 ALLOCATE (mixing_store%kerker_factor(ng))
438 END IF
439 IF (.NOT. ASSOCIATED(mixing_store%special_metric)) THEN
440 ALLOCATE (mixing_store%special_metric(ng))
441 END IF
442 beta = mixing_store%beta
443 kmin = 0.1_dp
444 mixing_store%kerker_factor = 1.0_dp
445 mixing_store%special_metric = 1.0_dp
446 ig1 = 1
447 IF (rho_g(1)%pw_grid%have_g0) ig1 = 2
448 DO ig = ig1, mixing_store%ig_max
449 mixing_store%kerker_factor(ig) = max(g2(ig)/(g2(ig) + beta*beta), kmin)
450 mixing_store%special_metric(ig) = &
451 1.0_dp + 50.0_dp/8.0_dp*( &
452 1.0_dp + cos(g_vec(1, ig)) + cos(g_vec(2, ig)) + cos(g_vec(3, ig)) + &
453 cos(g_vec(1, ig))*cos(g_vec(2, ig)) + &
454 cos(g_vec(2, ig))*cos(g_vec(3, ig)) + &
455 cos(g_vec(1, ig))*cos(g_vec(3, ig)) + &
456 cos(g_vec(1, ig))*cos(g_vec(2, ig))*cos(g_vec(3, ig)))
457 END DO
458
459 nbuffer = mixing_store%nbuffer
460 DO ispin = 1, nspin
461 IF (.NOT. ASSOCIATED(mixing_store%rhoin(ispin)%cc)) THEN
462 ALLOCATE (mixing_store%rhoin(ispin)%cc(ng))
463 END IF
464 mixing_store%rhoin(ispin)%cc = rho_g(ispin)%array
465
466 IF (ASSOCIATED(mixing_store%rhoin_buffer)) THEN
467 IF (.NOT. ASSOCIATED(mixing_store%rhoin_buffer(1, ispin)%cc)) THEN
468 DO ib = 1, nbuffer
469 ALLOCATE (mixing_store%rhoin_buffer(ib, ispin)%cc(ng))
470 END DO
471 END IF
472 mixing_store%rhoin_buffer(1, ispin)%cc(1:ng) = &
473 rho_g(ispin)%array(1:ng)
474 END IF
475 IF (ASSOCIATED(mixing_store%res_buffer)) THEN
476 IF (.NOT. ASSOCIATED(mixing_store%res_buffer(1, ispin)%cc)) THEN
477 DO ib = 1, nbuffer
478 ALLOCATE (mixing_store%res_buffer(ib, ispin)%cc(ng))
479 END DO
480 END IF
481 END IF
482 END DO
483
484 IF (nspin == 2) THEN
485 mixing_store%rhoin(1)%cc = rho_g(1)%array + rho_g(2)%array
486 mixing_store%rhoin(2)%cc = rho_g(1)%array - rho_g(2)%array
487 IF (ASSOCIATED(mixing_store%rhoin_buffer)) THEN
488 mixing_store%rhoin_buffer(1, 1)%cc = rho_g(1)%array + rho_g(2)%array
489 mixing_store%rhoin_buffer(1, 2)%cc = rho_g(1)%array - rho_g(2)%array
490 END IF
491 END IF
492
493 IF (mixing_store%gmix_p) THEN
494 IF (PRESENT(rho_atom)) THEN
495 natom = SIZE(rho_atom)
496 DO ispin = 1, nspin
497 DO iat = 1, natom
498 IF (ASSOCIATED(rho_atom(iat)%cpc_s(ispin)%r_coef)) THEN
499 mixing_store%paw(iat) = .true.
500 n1 = SIZE(rho_atom(iat)%cpc_s(ispin)%r_coef, 1)
501 n2 = SIZE(rho_atom(iat)%cpc_s(ispin)%r_coef, 2)
502 IF (ASSOCIATED(mixing_store%cpc_s_in)) THEN
503 IF (.NOT. ASSOCIATED(mixing_store%cpc_s_in(iat, ispin)%r_coef)) THEN
504 ALLOCATE (mixing_store%cpc_s_in(iat, ispin)%r_coef(n1, n2))
505 ALLOCATE (mixing_store%cpc_h_in(iat, ispin)%r_coef(n1, n2))
506 END IF
507 mixing_store%cpc_h_in(iat, ispin)%r_coef = rho_atom(iat)%cpc_h(ispin)%r_coef
508 mixing_store%cpc_s_in(iat, ispin)%r_coef = rho_atom(iat)%cpc_s(ispin)%r_coef
509 END IF
510 END IF
511 END DO
512 END DO
513 END IF
514 END IF
515
516 IF (mixing_method == gspace_mixing_nr) THEN
517 ELSEIF (mixing_method == pulay_mixing_nr) THEN
518 IF (mixing_store%gmix_p .AND. PRESENT(rho_atom)) THEN
519 DO ispin = 1, nspin
520 DO iat = 1, natom
521 IF (mixing_store%paw(iat)) THEN
522 n1 = SIZE(rho_atom(iat)%cpc_s(ispin)%r_coef, 1)
523 n2 = SIZE(rho_atom(iat)%cpc_s(ispin)%r_coef, 2)
524 IF (.NOT. ASSOCIATED(mixing_store%cpc_h_in_buffer(1, iat, ispin)%r_coef)) THEN
525 DO ib = 1, nbuffer
526 ALLOCATE (mixing_store%cpc_s_in_buffer(ib, iat, ispin)%r_coef(n1, n2))
527 ALLOCATE (mixing_store%cpc_h_in_buffer(ib, iat, ispin)%r_coef(n1, n2))
528 ALLOCATE (mixing_store%cpc_s_res_buffer(ib, iat, ispin)%r_coef(n1, n2))
529 ALLOCATE (mixing_store%cpc_h_res_buffer(ib, iat, ispin)%r_coef(n1, n2))
530 END DO
531 END IF
532 DO ib = 1, nbuffer
533 mixing_store%cpc_h_in_buffer(ib, iat, ispin)%r_coef = 0.0_dp
534 mixing_store%cpc_s_in_buffer(ib, iat, ispin)%r_coef = 0.0_dp
535 mixing_store%cpc_h_res_buffer(ib, iat, ispin)%r_coef = 0.0_dp
536 mixing_store%cpc_s_res_buffer(ib, iat, ispin)%r_coef = 0.0_dp
537 END DO
538 END IF
539 END DO
540 END DO
541 END IF
542 ELSEIF (mixing_method == broyden_mixing_nr) THEN
543 DO ispin = 1, nspin
544 IF (.NOT. ASSOCIATED(mixing_store%rhoin_old(ispin)%cc)) THEN
545 ALLOCATE (mixing_store%rhoin_old(ispin)%cc(ng))
546 END IF
547 IF (.NOT. ASSOCIATED(mixing_store%drho_buffer(1, ispin)%cc)) THEN
548 DO ib = 1, nbuffer
549 ALLOCATE (mixing_store%drho_buffer(ib, ispin)%cc(ng))
550 END DO
551 ALLOCATE (mixing_store%last_res(ispin)%cc(ng))
552 END IF
553 DO ib = 1, nbuffer
554 mixing_store%drho_buffer(ib, ispin)%cc = cmplx(0.0_dp, 0.0_dp, kind=dp)
555 END DO
556 mixing_store%last_res(ispin)%cc = cmplx(0.0_dp, 0.0_dp, kind=dp)
557 mixing_store%rhoin_old(ispin)%cc = cmplx(0.0_dp, 0.0_dp, kind=dp)
558 END DO
559 IF (mixing_store%gmix_p) THEN
560 IF (PRESENT(rho_atom)) THEN
561 DO ispin = 1, nspin
562 DO iat = 1, natom
563 IF (mixing_store%paw(iat)) THEN
564 n1 = SIZE(rho_atom(iat)%cpc_s(ispin)%r_coef, 1)
565 n2 = SIZE(rho_atom(iat)%cpc_s(ispin)%r_coef, 2)
566 IF (.NOT. ASSOCIATED(mixing_store%cpc_s_old(iat, ispin)%r_coef)) THEN
567 ALLOCATE (mixing_store%cpc_s_old(iat, ispin)%r_coef(n1, n2))
568 ALLOCATE (mixing_store%cpc_h_old(iat, ispin)%r_coef(n1, n2))
569 END IF
570 mixing_store%cpc_h_old(iat, ispin)%r_coef = 0.0_dp
571 mixing_store%cpc_s_old(iat, ispin)%r_coef = 0.0_dp
572 IF (.NOT. ASSOCIATED(mixing_store%dcpc_s_in(1, iat, ispin)%r_coef)) THEN
573 DO ib = 1, nbuffer
574 ALLOCATE (mixing_store%dcpc_h_in(ib, iat, ispin)%r_coef(n1, n2))
575 ALLOCATE (mixing_store%dcpc_s_in(ib, iat, ispin)%r_coef(n1, n2))
576 END DO
577 ALLOCATE (mixing_store%cpc_h_lastres(iat, ispin)%r_coef(n1, n2))
578 ALLOCATE (mixing_store%cpc_s_lastres(iat, ispin)%r_coef(n1, n2))
579 END IF
580 DO ib = 1, nbuffer
581 mixing_store%dcpc_h_in(ib, iat, ispin)%r_coef = 0.0_dp
582 mixing_store%dcpc_s_in(ib, iat, ispin)%r_coef = 0.0_dp
583 END DO
584 mixing_store%cpc_h_lastres(iat, ispin)%r_coef = 0.0_dp
585 mixing_store%cpc_s_lastres(iat, ispin)%r_coef = 0.0_dp
586 END IF
587 END DO
588 END DO
589 END IF
590 END IF
591
592 IF (.NOT. ASSOCIATED(mixing_store%p_metric)) THEN
593 ALLOCATE (mixing_store%p_metric(ng))
594 bconst = mixing_store%bconst
595 g2min = 1.e30_dp
596 DO ig = 1, ng
597 IF (g2(ig) > 1.e-10_dp) g2min = min(g2min, g2(ig))
598 END DO
599 g2max = -1.e30_dp
600 DO ig = 1, ng
601 g2max = max(g2max, g2(ig))
602 END DO
603 CALL para_env%min(g2min)
604 CALL para_env%max(g2max)
605 ! fdamp/g2 varies between (bconst-1) and 0
606 ! i.e. p_metric varies between bconst and 1
607 ! fdamp = (bconst-1.0_dp)*g2min
608 fdamp = (bconst - 1.0_dp)*g2min*g2max/(g2max - g2min*bconst)
609 DO ig = 1, ng
610 mixing_store%p_metric(ig) = (g2(ig) + fdamp)/max(g2(ig), 1.e-10_dp)
611 END DO
612 IF (rho_g(1)%pw_grid%have_g0) mixing_store%p_metric(1) = bconst
613 END IF
614 ELSEIF (mixing_method == multisecant_mixing_nr) THEN
615 IF (.NOT. ASSOCIATED(mixing_store%ig_global_index)) THEN
616 ALLOCATE (mixing_store%ig_global_index(ng))
617 END IF
618 mixing_store%ig_global_index = 0
619 ig_count = 0
620 DO iproc = 0, para_env%num_pe - 1
621 IF (para_env%mepos == iproc) THEN
622 DO ig = 1, ng
623 ig_count = ig_count + 1
624 mixing_store%ig_global_index(ig) = ig_count
625 END DO
626 END IF
627 CALL para_env%bcast(ig_count, iproc)
628 END DO
629 END IF
630
631 CALL timestop(handle)
632
633 END SUBROUTINE mixing_init
634
635! **************************************************************************************************
636!> \brief initialiation needed when charge mixing is used
637!> \param mixing_store ...
638!> \par History
639!> 02.2019 created [JGH]
640!> \author JGH
641! **************************************************************************************************
642 ELEMENTAL SUBROUTINE charge_mixing_init(mixing_store)
643 TYPE(mixing_storage_type), INTENT(INOUT) :: mixing_store
644
645 mixing_store%acharge = 0.0_dp
646
647 END SUBROUTINE charge_mixing_init
648
649END MODULE qs_mixing_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
pw_types
Definition pw_types.F:24
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::broyden_mixing_nr
integer, parameter, public broyden_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::multisecant_mixing_nr
integer, parameter, public multisecant_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::pulay_mixing_nr
integer, parameter, public pulay_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_mixing_utils
Definition qs_mixing_utils.F:9
qs_mixing_utils::charge_mixing_init
elemental subroutine, public charge_mixing_init(mixing_store)
initialiation needed when charge mixing is used
Definition qs_mixing_utils.F:643
qs_mixing_utils::mixing_init
subroutine, public mixing_init(mixing_method, rho, mixing_store, para_env, rho_atom)
initialiation needed when gspace mixing is used
Definition qs_mixing_utils.F:397
qs_mixing_utils::mixing_allocate
subroutine, public mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mixing_store)
allocation needed when density mixing is used
Definition qs_mixing_utils.F:110
qs_mixing_utils::self_consistency_check
subroutine, public self_consistency_check(rho_ao, p_delta, para_env, p_out, delta)
...
Definition qs_mixing_utils.F:57
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_methods
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
Definition qs_scf_methods.F:19
qs_scf_methods::cp_sm_mix
subroutine, public cp_sm_mix(m1, m2, p_mix, delta, para_env, m3)
Perform a mixing of the given matrixes into the first matrix m1 = m2 + p_mix (m1-m2)
Definition qs_scf_methods.F:478
cp_control_types::dft_control_type
Definition cp_control_types.F:559
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
qs_density_mixing_types::mixing_storage_type
Definition qs_density_mixing_types.F:55
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62