Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief module that contains the definitions of the scf types
10 : !> \par History
11 : !> 02.2003 created [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE qs_density_mixing_types
15 : #if defined(__TBLITE)
16 : USE tblite_scf, ONLY: mixer_type
17 : #endif
18 : USE ao_util, ONLY: exp_radius
19 : USE input_constants, ONLY: broy_mix, &
20 : direct_p_mix, &
21 : gaussian, &
22 : kerker_mix, &
23 : multisec_mix, &
24 : no_mix, &
25 : pulay_mix
26 : USE input_keyword_types, ONLY: keyword_create, &
27 : keyword_release, &
28 : keyword_type
29 : USE input_section_types, ONLY: section_add_keyword, &
30 : section_create, &
31 : section_type, &
32 : section_vals_type, &
33 : section_vals_val_get
34 : USE input_val_types, ONLY: real_t
35 : USE kinds, ONLY: default_string_length, &
36 : dp
37 : USE qs_rho_atom_types, ONLY: rho_atom_coeff
38 : USE string_utilities, ONLY: s2a
39 : #include "./base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 : PRIVATE
43 :
44 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
45 :
46 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_density_mixing_types'
47 :
48 : INTEGER, PARAMETER, PUBLIC :: no_mixing_nr = 0, direct_mixing_nr = 1, &
49 : gspace_mixing_nr = 2, pulay_mixing_nr = 3, &
50 : broyden_mixing_nr = 4, &
51 : multisecant_mixing_nr = 6
52 : PUBLIC :: cp_1d_z_p_type, mixing_storage_create, mixing_storage_type, mixing_storage_release, create_mixing_section
53 :
54 : TYPE cp_1d_z_p_type
55 : COMPLEX(dp), DIMENSION(:), POINTER :: cc => NULL()
56 : END TYPE cp_1d_z_p_type
57 :
58 : TYPE mixing_storage_type
59 : INTEGER :: ig_max = -1, ncall = -1, ncall_p(2) = -1, nbuffer = -1, n_simple_mix = -1, &
60 : nskip_mixing = -1, p_metric_method = -1
61 : INTEGER, POINTER, DIMENSION(:) :: ig_global_index => NULL()
62 : LOGICAL :: gmix_p = .FALSE.
63 : LOGICAL, POINTER, DIMENSION(:) :: paw => NULL()
64 : CHARACTER(len=15) :: iter_method = ""
65 : REAL(KIND=dp) :: alpha = -1.0_dp, bconst = -1.0_dp, beta = -1.0_dp, broy_w0 = -1.0_dp, &
66 : max_g2 = -1.0_dp, max_gvec_exp = -1.0_dp, pulay_alpha = -1.0_dp, &
67 : pulay_beta = -1.0_dp, r_step = -1.0_dp, reg_par = -1.0_dp, &
68 : sigma_max = -1.0_dp, wc = -1.0_dp, wmax = -1.0_dp
69 : ! Spin-channel-specific mixing parameters (for nspin==2, ispin=2 is the magnetization channel)
70 : REAL(KIND=dp) :: alpha_mag = -1.0_dp, beta_mag = -1.0_dp
71 : REAL(KIND=dp), DIMENSION(:), POINTER :: p_metric => NULL()
72 : REAL(KIND=dp), DIMENSION(:), POINTER :: kerker_factor => NULL()
73 : REAL(KIND=dp), DIMENSION(:), POINTER :: kerker_factor_mag => NULL()
74 : REAL(KIND=dp), DIMENSION(:), POINTER :: special_metric => NULL()
75 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: weight => NULL()
76 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: norm_res_buffer => NULL()
77 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: fmat => NULL(), gmat => NULL(), pulay_matrix => NULL(), smat => NULL()
78 : !
79 : INTEGER :: nat_local = -1, max_shell = -1
80 : INTEGER :: tb_scc_mixer_memory = 0, tb_scc_mixer_natom = 0, &
81 : tb_scc_mixer_ns = 0, tb_scc_mixer_step = 0
82 : REAL(KIND=dp) :: tb_scc_mixer_error = 0.0_dp
83 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: acharge => NULL()
84 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dacharge => NULL()
85 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dfbroy => NULL()
86 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: ubroy => NULL()
87 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: abroy => NULL()
88 : REAL(KIND=dp), DIMENSION(:), POINTER :: wbroy => NULL()
89 : INTEGER, DIMENSION(:), POINTER :: atlist => NULL()
90 : !
91 : TYPE(cp_1d_z_p_type), DIMENSION(:), POINTER :: last_res => NULL(), rhoin => NULL(), rhoin_old => NULL()
92 : TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: delta_res => NULL(), u_vec => NULL(), z_vec => NULL()
93 : TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: drho_buffer => NULL(), rhoin_buffer => NULL(), res_buffer => NULL()
94 : !
95 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_lastres => NULL(), cpc_s_lastres => NULL()
96 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_in => NULL(), cpc_s_in => NULL()
97 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_old => NULL(), cpc_s_old => NULL()
98 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_in_buffer => NULL(), cpc_s_in_buffer => NULL()
99 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_res_buffer => NULL(), cpc_s_res_buffer => NULL()
100 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: dcpc_h_in => NULL(), dcpc_s_in => NULL()
101 : #if defined(__TBLITE)
102 : CLASS(mixer_type), ALLOCATABLE :: tb_scc_mixer
103 : #endif
104 : END TYPE mixing_storage_type
105 :
106 : CONTAINS
107 :
108 : ! **************************************************************************************************
109 : !> \brief creates a mixing_storage
110 : !> \param mixing_store ...
111 : !> \param mixing_section ...
112 : !> \param mixing_method ...
113 : !> \param ecut ...
114 : !> \par History
115 : !> 05.2009 created [MI]
116 : !> \author [MI]
117 : ! **************************************************************************************************
118 28800 : SUBROUTINE mixing_storage_create(mixing_store, mixing_section, mixing_method, ecut)
119 : TYPE(mixing_storage_type), INTENT(OUT) :: mixing_store
120 : TYPE(section_vals_type), POINTER :: mixing_section
121 : INTEGER, INTENT(IN) :: mixing_method
122 : REAL(dp), INTENT(IN) :: ecut
123 :
124 : REAL(dp) :: alpha, eps, gcut
125 :
126 7200 : mixing_store%nbuffer = 0
127 7200 : mixing_store%n_simple_mix = 0
128 7200 : mixing_store%ncall = 0
129 21600 : mixing_store%ncall_p = 0
130 7200 : mixing_store%alpha = 1.0_dp
131 7200 : mixing_store%pulay_beta = 1.0_dp
132 7200 : mixing_store%beta = 1.0_dp
133 7200 : mixing_store%alpha_mag = -1.0_dp
134 7200 : mixing_store%beta_mag = -1.0_dp
135 7200 : mixing_store%iter_method = "NoMix"
136 7200 : mixing_store%max_g2 = 2._dp*ecut
137 7200 : mixing_store%gmix_p = .FALSE.
138 7200 : mixing_store%tb_scc_mixer_error = 0.0_dp
139 : mixing_store%tb_scc_mixer_memory = 0
140 : mixing_store%tb_scc_mixer_natom = 0
141 : mixing_store%tb_scc_mixer_ns = 0
142 : mixing_store%tb_scc_mixer_step = 0
143 :
144 7200 : NULLIFY (mixing_store%p_metric)
145 7200 : NULLIFY (mixing_store%kerker_factor)
146 7200 : NULLIFY (mixing_store%kerker_factor_mag)
147 7200 : NULLIFY (mixing_store%special_metric)
148 7200 : NULLIFY (mixing_store%pulay_matrix)
149 7200 : NULLIFY (mixing_store%weight)
150 7200 : NULLIFY (mixing_store%fmat)
151 7200 : NULLIFY (mixing_store%gmat)
152 7200 : NULLIFY (mixing_store%smat)
153 7200 : NULLIFY (mixing_store%acharge)
154 7200 : NULLIFY (mixing_store%dacharge)
155 7200 : NULLIFY (mixing_store%dfbroy)
156 7200 : NULLIFY (mixing_store%ubroy)
157 7200 : NULLIFY (mixing_store%abroy)
158 7200 : NULLIFY (mixing_store%wbroy)
159 7200 : NULLIFY (mixing_store%atlist)
160 7200 : NULLIFY (mixing_store%last_res)
161 7200 : NULLIFY (mixing_store%rhoin)
162 7200 : NULLIFY (mixing_store%rhoin_old)
163 7200 : NULLIFY (mixing_store%delta_res)
164 7200 : NULLIFY (mixing_store%u_vec)
165 7200 : NULLIFY (mixing_store%z_vec)
166 7200 : NULLIFY (mixing_store%drho_buffer)
167 7200 : NULLIFY (mixing_store%rhoin_buffer)
168 7200 : NULLIFY (mixing_store%res_buffer)
169 7200 : NULLIFY (mixing_store%norm_res_buffer)
170 7200 : NULLIFY (mixing_store%ig_global_index)
171 7200 : NULLIFY (mixing_store%paw)
172 7200 : NULLIFY (mixing_store%cpc_h_in)
173 7200 : NULLIFY (mixing_store%cpc_s_in)
174 7200 : NULLIFY (mixing_store%cpc_h_old)
175 7200 : NULLIFY (mixing_store%cpc_s_old)
176 7200 : NULLIFY (mixing_store%dcpc_h_in)
177 7200 : NULLIFY (mixing_store%dcpc_s_in)
178 7200 : NULLIFY (mixing_store%cpc_h_lastres)
179 7200 : NULLIFY (mixing_store%cpc_s_lastres)
180 7200 : NULLIFY (mixing_store%cpc_h_in_buffer)
181 7200 : NULLIFY (mixing_store%cpc_s_in_buffer)
182 7200 : NULLIFY (mixing_store%cpc_h_res_buffer)
183 7200 : NULLIFY (mixing_store%cpc_s_res_buffer)
184 :
185 7200 : CALL section_vals_val_get(mixing_section, "ALPHA", r_val=mixing_store%alpha)
186 7200 : CALL section_vals_val_get(mixing_section, "BETA", r_val=mixing_store%beta)
187 7200 : CALL section_vals_val_get(mixing_section, "ALPHA_MAG", r_val=mixing_store%alpha_mag)
188 7200 : CALL section_vals_val_get(mixing_section, "BETA_MAG", r_val=mixing_store%beta_mag)
189 : ! Fall back to charge-channel values if magnetization parameters are not set
190 7200 : IF (mixing_store%alpha_mag < 0.0_dp) mixing_store%alpha_mag = mixing_store%alpha
191 7200 : IF (mixing_store%beta_mag < 0.0_dp) mixing_store%beta_mag = mixing_store%beta
192 7200 : CALL section_vals_val_get(mixing_section, "N_SIMPLE_MIX", i_val=mixing_store%n_simple_mix)
193 7200 : CALL section_vals_val_get(mixing_section, "NBUFFER", i_val=mixing_store%nbuffer)
194 7200 : CALL section_vals_val_get(mixing_section, "NSKIP", i_val=mixing_store%nskip_mixing)
195 7200 : CALL section_vals_val_get(mixing_section, "MAX_GVEC_EXP", r_val=mixing_store%max_gvec_exp)
196 7200 : CALL section_vals_val_get(mixing_section, "GMIX_P", l_val=mixing_store%gmix_p)
197 :
198 7200 : IF (mixing_store%max_gvec_exp > 0._dp) THEN
199 0 : alpha = 0.25_dp/mixing_store%max_gvec_exp
200 0 : eps = 1.e-4_dp
201 0 : gcut = exp_radius(3, alpha, eps, 1.0_dp)
202 0 : mixing_store%max_g2 = gcut*gcut
203 : END IF
204 :
205 7210 : SELECT CASE (mixing_method)
206 : CASE (gspace_mixing_nr)
207 10 : mixing_store%nbuffer = 1
208 : CASE (pulay_mixing_nr)
209 36 : CALL section_vals_val_get(mixing_section, "PULAY_ALPHA", r_val=mixing_store%pulay_alpha)
210 36 : CALL section_vals_val_get(mixing_section, "PULAY_BETA", r_val=mixing_store%pulay_beta)
211 : CASE (broyden_mixing_nr)
212 600 : CALL section_vals_val_get(mixing_section, "BROY_W0", r_val=mixing_store%broy_w0)
213 600 : mixing_store%bconst = 20.0_dp
214 : CASE (multisecant_mixing_nr)
215 0 : CALL section_vals_val_get(mixing_section, "REGULARIZATION", r_val=mixing_store%reg_par)
216 0 : CALL section_vals_val_get(mixing_section, "MAX_STEP", r_val=mixing_store%sigma_max)
217 7200 : CALL section_vals_val_get(mixing_section, "R_FACTOR", r_val=mixing_store%r_step)
218 : END SELECT
219 :
220 7200 : END SUBROUTINE mixing_storage_create
221 :
222 : ! **************************************************************************************************
223 : !> \brief releases a mixing_storage
224 : !> \param mixing_store ...
225 : !> \par History
226 : !> 05.2009 created [MI]
227 : !> \author [MI]
228 : ! **************************************************************************************************
229 7199 : SUBROUTINE mixing_storage_release(mixing_store)
230 : TYPE(mixing_storage_type), INTENT(INOUT) :: mixing_store
231 :
232 : INTEGER :: i, j, k
233 :
234 7199 : IF (ASSOCIATED(mixing_store%kerker_factor)) THEN
235 250 : DEALLOCATE (mixing_store%kerker_factor)
236 : END IF
237 :
238 7199 : IF (ASSOCIATED(mixing_store%kerker_factor_mag)) THEN
239 250 : DEALLOCATE (mixing_store%kerker_factor_mag)
240 : END IF
241 :
242 7199 : IF (ASSOCIATED(mixing_store%special_metric)) THEN
243 250 : DEALLOCATE (mixing_store%special_metric)
244 : END IF
245 :
246 7199 : IF (ASSOCIATED(mixing_store%pulay_matrix)) THEN
247 34 : DEALLOCATE (mixing_store%pulay_matrix)
248 : END IF
249 :
250 7199 : IF (ASSOCIATED(mixing_store%rhoin_buffer)) THEN
251 72 : DO i = 1, SIZE(mixing_store%rhoin_buffer, 2)
252 298 : DO j = 1, SIZE(mixing_store%rhoin_buffer, 1)
253 264 : DEALLOCATE (mixing_store%rhoin_buffer(j, i)%cc)
254 : END DO
255 : END DO
256 34 : DEALLOCATE (mixing_store%rhoin_buffer)
257 : END IF
258 :
259 7199 : IF (ASSOCIATED(mixing_store%paw)) THEN
260 16 : DEALLOCATE (mixing_store%paw)
261 : END IF
262 7199 : IF (ASSOCIATED(mixing_store%cpc_h_in)) THEN
263 38 : DO j = 1, SIZE(mixing_store%cpc_h_in, 2)
264 214 : DO k = 1, SIZE(mixing_store%cpc_h_in, 1)
265 198 : IF (ASSOCIATED(mixing_store%cpc_h_in(k, j)%r_coef)) THEN
266 106 : DEALLOCATE (mixing_store%cpc_h_in(k, j)%r_coef)
267 106 : DEALLOCATE (mixing_store%cpc_s_in(k, j)%r_coef)
268 : END IF
269 : END DO
270 : END DO
271 16 : DEALLOCATE (mixing_store%cpc_h_in)
272 16 : DEALLOCATE (mixing_store%cpc_s_in)
273 : END IF
274 7199 : IF (ASSOCIATED(mixing_store%cpc_h_old)) THEN
275 30 : DO j = 1, SIZE(mixing_store%cpc_h_old, 2)
276 174 : DO k = 1, SIZE(mixing_store%cpc_h_old, 1)
277 162 : IF (ASSOCIATED(mixing_store%cpc_h_old(k, j)%r_coef)) THEN
278 102 : DEALLOCATE (mixing_store%cpc_h_old(k, j)%r_coef)
279 102 : DEALLOCATE (mixing_store%cpc_s_old(k, j)%r_coef)
280 : END IF
281 : END DO
282 : END DO
283 12 : DEALLOCATE (mixing_store%cpc_h_old)
284 12 : DEALLOCATE (mixing_store%cpc_s_old)
285 : END IF
286 7199 : IF (ASSOCIATED(mixing_store%cpc_h_in_buffer)) THEN
287 4 : DO i = 1, SIZE(mixing_store%cpc_h_in_buffer, 3)
288 20 : DO j = 1, SIZE(mixing_store%cpc_h_in_buffer, 2)
289 98 : DO k = 1, SIZE(mixing_store%cpc_h_in_buffer, 1)
290 96 : IF (ASSOCIATED(mixing_store%cpc_h_in_buffer(k, j, i)%r_coef)) THEN
291 10 : DEALLOCATE (mixing_store%cpc_h_in_buffer(k, j, i)%r_coef)
292 10 : DEALLOCATE (mixing_store%cpc_s_in_buffer(k, j, i)%r_coef)
293 : END IF
294 : END DO
295 : END DO
296 : END DO
297 2 : DEALLOCATE (mixing_store%cpc_h_in_buffer)
298 2 : DEALLOCATE (mixing_store%cpc_s_in_buffer)
299 : END IF
300 7199 : IF (ASSOCIATED(mixing_store%cpc_h_res_buffer)) THEN
301 4 : DO i = 1, SIZE(mixing_store%cpc_h_res_buffer, 3)
302 20 : DO j = 1, SIZE(mixing_store%cpc_h_res_buffer, 2)
303 98 : DO k = 1, SIZE(mixing_store%cpc_h_res_buffer, 1)
304 96 : IF (ASSOCIATED(mixing_store%cpc_h_res_buffer(k, j, i)%r_coef)) THEN
305 10 : DEALLOCATE (mixing_store%cpc_h_res_buffer(k, j, i)%r_coef)
306 10 : DEALLOCATE (mixing_store%cpc_s_res_buffer(k, j, i)%r_coef)
307 : END IF
308 : END DO
309 : END DO
310 : END DO
311 2 : DEALLOCATE (mixing_store%cpc_h_res_buffer)
312 2 : DEALLOCATE (mixing_store%cpc_s_res_buffer)
313 : END IF
314 :
315 7199 : IF (ASSOCIATED(mixing_store%dcpc_h_in)) THEN
316 30 : DO i = 1, SIZE(mixing_store%dcpc_h_in, 3)
317 174 : DO j = 1, SIZE(mixing_store%dcpc_h_in, 2)
318 1266 : DO k = 1, SIZE(mixing_store%dcpc_h_in, 1)
319 1248 : IF (ASSOCIATED(mixing_store%dcpc_h_in(k, j, i)%r_coef)) THEN
320 810 : DEALLOCATE (mixing_store%dcpc_h_in(k, j, i)%r_coef)
321 810 : DEALLOCATE (mixing_store%dcpc_s_in(k, j, i)%r_coef)
322 : END IF
323 : END DO
324 : END DO
325 : END DO
326 12 : DEALLOCATE (mixing_store%dcpc_h_in)
327 12 : DEALLOCATE (mixing_store%dcpc_s_in)
328 : END IF
329 7199 : IF (ASSOCIATED(mixing_store%cpc_h_lastres)) THEN
330 30 : DO j = 1, SIZE(mixing_store%cpc_h_lastres, 2)
331 174 : DO k = 1, SIZE(mixing_store%cpc_h_lastres, 1)
332 162 : IF (ASSOCIATED(mixing_store%cpc_h_lastres(k, j)%r_coef)) THEN
333 102 : DEALLOCATE (mixing_store%cpc_h_lastres(k, j)%r_coef)
334 102 : DEALLOCATE (mixing_store%cpc_s_lastres(k, j)%r_coef)
335 : END IF
336 : END DO
337 : END DO
338 12 : DEALLOCATE (mixing_store%cpc_h_lastres)
339 12 : DEALLOCATE (mixing_store%cpc_s_lastres)
340 : END IF
341 :
342 7199 : IF (ASSOCIATED(mixing_store%res_buffer)) THEN
343 520 : DO i = 1, SIZE(mixing_store%res_buffer, 2)
344 2720 : DO j = 1, SIZE(mixing_store%res_buffer, 1)
345 2480 : DEALLOCATE (mixing_store%res_buffer(j, i)%cc)
346 : END DO
347 : END DO
348 240 : DEALLOCATE (mixing_store%res_buffer)
349 : END IF
350 :
351 7199 : IF (ASSOCIATED(mixing_store%norm_res_buffer)) THEN
352 0 : DEALLOCATE (mixing_store%norm_res_buffer)
353 : END IF
354 :
355 7199 : IF (ASSOCIATED(mixing_store%ig_global_index)) THEN
356 0 : DEALLOCATE (mixing_store%ig_global_index)
357 : END IF
358 :
359 7199 : IF (ASSOCIATED(mixing_store%drho_buffer)) THEN
360 448 : DO i = 1, SIZE(mixing_store%drho_buffer, 2)
361 2422 : DO j = 1, SIZE(mixing_store%drho_buffer, 1)
362 2216 : DEALLOCATE (mixing_store%drho_buffer(j, i)%cc)
363 : END DO
364 : END DO
365 206 : DEALLOCATE (mixing_store%drho_buffer)
366 : END IF
367 :
368 7199 : IF (ASSOCIATED(mixing_store%last_res)) THEN
369 448 : DO i = 1, SIZE(mixing_store%last_res)
370 448 : DEALLOCATE (mixing_store%last_res(i)%cc)
371 : END DO
372 206 : DEALLOCATE (mixing_store%last_res)
373 : END IF
374 :
375 7199 : IF (ASSOCIATED(mixing_store%rhoin)) THEN
376 540 : DO i = 1, SIZE(mixing_store%rhoin)
377 540 : DEALLOCATE (mixing_store%rhoin(i)%cc)
378 : END DO
379 250 : DEALLOCATE (mixing_store%rhoin)
380 : END IF
381 :
382 7199 : IF (ASSOCIATED(mixing_store%rhoin_old)) THEN
383 448 : DO i = 1, SIZE(mixing_store%rhoin_old)
384 448 : DEALLOCATE (mixing_store%rhoin_old(i)%cc)
385 : END DO
386 206 : DEALLOCATE (mixing_store%rhoin_old)
387 : END IF
388 :
389 7199 : IF (ASSOCIATED(mixing_store%p_metric)) THEN
390 206 : DEALLOCATE (mixing_store%p_metric)
391 : END IF
392 :
393 7199 : IF (ASSOCIATED(mixing_store%weight)) THEN
394 0 : DEALLOCATE (mixing_store%weight)
395 : END IF
396 :
397 7199 : IF (ASSOCIATED(mixing_store%fmat)) THEN
398 0 : DEALLOCATE (mixing_store%fmat)
399 : END IF
400 :
401 7199 : IF (ASSOCIATED(mixing_store%acharge)) THEN
402 26 : DEALLOCATE (mixing_store%acharge)
403 : END IF
404 7199 : IF (ASSOCIATED(mixing_store%dacharge)) THEN
405 26 : DEALLOCATE (mixing_store%dacharge)
406 : END IF
407 7199 : IF (ASSOCIATED(mixing_store%dfbroy)) THEN
408 26 : DEALLOCATE (mixing_store%dfbroy)
409 : END IF
410 7199 : IF (ASSOCIATED(mixing_store%ubroy)) THEN
411 26 : DEALLOCATE (mixing_store%ubroy)
412 : END IF
413 7199 : IF (ASSOCIATED(mixing_store%abroy)) THEN
414 26 : DEALLOCATE (mixing_store%abroy)
415 : END IF
416 7199 : IF (ASSOCIATED(mixing_store%wbroy)) THEN
417 26 : DEALLOCATE (mixing_store%wbroy)
418 : END IF
419 7199 : IF (ASSOCIATED(mixing_store%atlist)) THEN
420 26 : DEALLOCATE (mixing_store%atlist)
421 : END IF
422 : #if defined(__TBLITE)
423 7199 : IF (ALLOCATED(mixing_store%tb_scc_mixer)) THEN
424 4 : DEALLOCATE (mixing_store%tb_scc_mixer)
425 : END IF
426 : #endif
427 :
428 7199 : IF (ASSOCIATED(mixing_store%delta_res)) THEN
429 0 : DO i = 1, SIZE(mixing_store%delta_res, 2)
430 0 : DO j = 1, SIZE(mixing_store%delta_res, 1)
431 0 : DEALLOCATE (mixing_store%delta_res(j, i)%cc)
432 : END DO
433 : END DO
434 0 : DEALLOCATE (mixing_store%delta_res)
435 : END IF
436 :
437 7199 : IF (ASSOCIATED(mixing_store%u_vec)) THEN
438 0 : DO i = 1, SIZE(mixing_store%u_vec, 2)
439 0 : DO j = 1, SIZE(mixing_store%u_vec, 1)
440 0 : DEALLOCATE (mixing_store%u_vec(j, i)%cc)
441 : END DO
442 : END DO
443 0 : DEALLOCATE (mixing_store%u_vec)
444 : END IF
445 :
446 7199 : IF (ASSOCIATED(mixing_store%z_vec)) THEN
447 0 : DO i = 1, SIZE(mixing_store%z_vec, 2)
448 0 : DO j = 1, SIZE(mixing_store%z_vec, 1)
449 0 : DEALLOCATE (mixing_store%z_vec(j, i)%cc)
450 : END DO
451 : END DO
452 0 : DEALLOCATE (mixing_store%z_vec)
453 : END IF
454 :
455 7199 : END SUBROUTINE mixing_storage_release
456 :
457 : ! **************************************************************************************************
458 : !> \brief Create CP2K input section for the mixing of the density matrix to
459 : !> be used only with diagonalization methods, i.e. not with OT
460 : !> \param section ...
461 : !> \param ls_scf ...
462 : !> \date 20.02.2009
463 : !> \par History
464 : !> 02.2015 moved here from input_cp2k_dft.F, modified for use in LS SCF
465 : !> [Patrick Seewald]
466 : !> \author MI
467 : !> \version 1.0
468 : ! **************************************************************************************************
469 65952 : SUBROUTINE create_mixing_section(section, ls_scf)
470 :
471 : TYPE(section_type), POINTER :: section
472 : LOGICAL, INTENT(IN), OPTIONAL :: ls_scf
473 :
474 : CHARACTER(LEN=default_string_length) :: section_name
475 : INTEGER :: default_mix
476 : LOGICAL :: ls
477 : TYPE(keyword_type), POINTER :: keyword
478 :
479 65952 : CPASSERT(.NOT. ASSOCIATED(section))
480 :
481 65952 : IF (PRESENT(ls_scf)) THEN
482 19662 : IF (ls_scf) THEN
483 : ls = .TRUE.
484 : ELSE
485 : ls = .FALSE.
486 : END IF
487 : ELSE
488 : ls = .FALSE.
489 : END IF
490 :
491 : IF (ls) THEN
492 9839 : section_name = "RHO_MIXING"
493 : ELSE
494 56113 : section_name = "MIXING"
495 : END IF
496 :
497 : CALL section_create(section, __LOCATION__, &
498 : name=section_name, &
499 : description="Define type and parameters for mixing "// &
500 : "procedures to be applied to the density matrix. Normally, "// &
501 : "only one type of mixing method should be accepted. The mixing "// &
502 : "procedures activated by this section are only active for diagonalization "// &
503 : "methods and linear scaling SCF, i.e. not with minimization methods based "// &
504 : "on OT.", &
505 : n_keywords=16, &
506 : n_subsections=0, &
507 65952 : repeats=.FALSE.)
508 :
509 65952 : NULLIFY (keyword)
510 :
511 : CALL keyword_create(keyword, __LOCATION__, &
512 : name="_SECTION_PARAMETERS_", &
513 : description="Controls the activation of the mixing procedure", &
514 : usage="&MIXING ON", &
515 : default_l_val=.TRUE., &
516 65952 : lone_keyword_l_val=.TRUE.)
517 65952 : CALL section_add_keyword(section, keyword)
518 65952 : CALL keyword_release(keyword)
519 :
520 65952 : IF (.NOT. ls) THEN
521 56113 : default_mix = direct_p_mix
522 : ELSE
523 9839 : default_mix = broy_mix
524 : END IF
525 :
526 : CALL keyword_create(keyword, __LOCATION__, &
527 : name="METHOD", &
528 : description="Mixing method to be applied", &
529 : repeats=.FALSE., &
530 : usage="METHOD KERKER_MIXING", &
531 : default_i_val=default_mix, &
532 : enum_c_vals=s2a("NONE", &
533 : "DIRECT_P_MIXING", &
534 : "KERKER_MIXING", &
535 : "PULAY_MIXING", &
536 : "BROYDEN_MIXING", &
537 : "MULTISECANT_MIXING"), &
538 : enum_i_vals=[no_mix, direct_p_mix, kerker_mix, pulay_mix, broy_mix, &
539 : multisec_mix], &
540 : enum_desc=s2a("No mixing is applied", &
541 : "Direct mixing of new and old density matrices", &
542 : "Mixing of the potential in reciprocal space using the Kerker damping", &
543 : "Pulay mixing", "Broyden mixing", &
544 65952 : "Multisecant scheme for mixing"))
545 :
546 65952 : CALL section_add_keyword(section, keyword)
547 65952 : CALL keyword_release(keyword)
548 :
549 : CALL keyword_create(keyword, __LOCATION__, &
550 : name="ALPHA", &
551 : description="Fraction of new density to be included", &
552 : repeats=.FALSE., &
553 : n_var=1, &
554 : type_of_var=real_t, &
555 : default_r_val=0.4_dp, &
556 65952 : usage="ALPHA 0.2")
557 65952 : CALL section_add_keyword(section, keyword)
558 65952 : CALL keyword_release(keyword)
559 :
560 : CALL keyword_create(keyword, __LOCATION__, &
561 : name="ALPHA_MAG", &
562 : description="Fraction of new magnetization density to be included "// &
563 : "(for spin-polarized calculations, ispin=2 channel after rho_total/m transform). "// &
564 : "A negative value (default) means: use the same value as ALPHA. "// &
565 : "For magnetic transition-metal systems, a larger value (e.g. 0.8-1.6) "// &
566 : "than ALPHA often improves convergence.", &
567 : repeats=.FALSE., &
568 : n_var=1, &
569 : type_of_var=real_t, &
570 : default_r_val=-1.0_dp, &
571 65952 : usage="ALPHA_MAG 0.8")
572 65952 : CALL section_add_keyword(section, keyword)
573 65952 : CALL keyword_release(keyword)
574 :
575 : CALL keyword_create(keyword, __LOCATION__, &
576 : name="BETA", &
577 : description="Denominator parameter in Kerker damping "// &
578 : "introduced to suppress charge sloshing: "// &
579 : "rho_mix(g) = rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))", &
580 : repeats=.FALSE., &
581 : n_var=1, &
582 : type_of_var=real_t, &
583 : default_r_val=0.5_dp, &
584 : unit_str="bohr^-1", &
585 65952 : usage="BETA 1.5")
586 65952 : CALL section_add_keyword(section, keyword)
587 65952 : CALL keyword_release(keyword)
588 :
589 : CALL keyword_create(keyword, __LOCATION__, &
590 : name="BETA_MAG", &
591 : description="Kerker damping parameter for the magnetization channel "// &
592 : "(for spin-polarized calculations). A negative value (default) means: "// &
593 : "use the same value as BETA. Set to 0.0 to disable Kerker screening "// &
594 : "on the magnetization density, which avoids suppression of long-range "// &
595 : "magnetic order formation in transition-metal systems.", &
596 : repeats=.FALSE., &
597 : n_var=1, &
598 : type_of_var=real_t, &
599 : default_r_val=-1.0_dp, &
600 : unit_str="bohr^-1", &
601 65952 : usage="BETA_MAG 0.0")
602 65952 : CALL section_add_keyword(section, keyword)
603 65952 : CALL keyword_release(keyword)
604 :
605 : CALL keyword_create(keyword, __LOCATION__, &
606 : name="PULAY_ALPHA", &
607 : description="Fraction of new density to be added to the Pulay expansion", &
608 : repeats=.FALSE., &
609 : n_var=1, &
610 : type_of_var=real_t, &
611 : default_r_val=0.0_dp, &
612 65952 : usage="PULAY_ALPHA 0.2")
613 65952 : CALL section_add_keyword(section, keyword)
614 65952 : CALL keyword_release(keyword)
615 :
616 : CALL keyword_create(keyword, __LOCATION__, &
617 : name="PULAY_BETA", &
618 : description="Fraction of residual contribution to be added to Pulay expansion", &
619 : repeats=.FALSE., &
620 : n_var=1, &
621 : type_of_var=real_t, &
622 : default_r_val=1.0_dp, &
623 65952 : usage="PULAY_BETA 0.2")
624 65952 : CALL section_add_keyword(section, keyword)
625 65952 : CALL keyword_release(keyword)
626 :
627 : CALL keyword_create(keyword, __LOCATION__, name="NMIXING", &
628 : description="Minimal number of density mixing (should be greater than 0), "// &
629 : "before starting DIIS", &
630 65952 : usage="NMIXING 1", default_i_val=2)
631 65952 : CALL section_add_keyword(section, keyword)
632 65952 : CALL keyword_release(keyword)
633 :
634 : CALL keyword_create(keyword, __LOCATION__, name="NBUFFER", &
635 : variants=s2a("NPULAY", "NBROYDEN", "NMULTISECANT"), &
636 : description="Number of previous steps stored for the actual mixing scheme", &
637 65952 : usage="NBUFFER 2", default_i_val=4)
638 65952 : CALL section_add_keyword(section, keyword)
639 65952 : CALL keyword_release(keyword)
640 :
641 : CALL keyword_create(keyword, __LOCATION__, &
642 : name="BROY_W0", &
643 : description=" w0 parameter used in Broyden mixing", &
644 : repeats=.FALSE., &
645 : n_var=1, &
646 : type_of_var=real_t, &
647 : default_r_val=0.01_dp, &
648 65952 : usage="BROY_W0 0.03")
649 65952 : CALL section_add_keyword(section, keyword)
650 65952 : CALL keyword_release(keyword)
651 :
652 : CALL keyword_create(keyword, __LOCATION__, &
653 : name="BROY_WREF", &
654 : description="", &
655 : repeats=.FALSE., &
656 : n_var=1, &
657 : type_of_var=real_t, &
658 : default_r_val=100.0_dp, &
659 65952 : usage="BROY_WREF 0.2")
660 65952 : CALL section_add_keyword(section, keyword)
661 65952 : CALL keyword_release(keyword)
662 :
663 : CALL keyword_create(keyword, __LOCATION__, &
664 : name="BROY_WMAX", &
665 : description="", &
666 : repeats=.FALSE., &
667 : n_var=1, &
668 : type_of_var=real_t, &
669 : default_r_val=30.0_dp, &
670 65952 : usage="BROY_WMAX 10.0")
671 65952 : CALL section_add_keyword(section, keyword)
672 65952 : CALL keyword_release(keyword)
673 :
674 : CALL keyword_create(keyword, __LOCATION__, &
675 : name="REGULARIZATION", &
676 : description="Regularization parameter to stabilize "// &
677 : "the inversion of the residual matrix {Yn^t Yn} in the "// &
678 : "multisecant mixing scheme (noise)", &
679 : repeats=.FALSE., &
680 : n_var=1, &
681 : type_of_var=real_t, &
682 : default_r_val=0.00001_dp, &
683 65952 : usage="REGULARIZATION 0.000001")
684 65952 : CALL section_add_keyword(section, keyword)
685 65952 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, &
688 : name="MAX_STEP", &
689 : description="Upper bound for the magnitude of the "// &
690 : "unpredicted step size in the update by the "// &
691 : "multisecant mixing scheme", &
692 : repeats=.FALSE., &
693 : n_var=1, &
694 : type_of_var=real_t, &
695 : default_r_val=0.1_dp, &
696 65952 : usage="MAX_STEP .2")
697 65952 : CALL section_add_keyword(section, keyword)
698 65952 : CALL keyword_release(keyword)
699 :
700 : CALL keyword_create(keyword, __LOCATION__, &
701 : name="R_FACTOR", &
702 : description="Control factor for the magnitude of the "// &
703 : "unpredicted step size in the update by the "// &
704 : "multisecant mixing scheme", &
705 : repeats=.FALSE., &
706 : n_var=1, &
707 : type_of_var=real_t, &
708 : default_r_val=0.05_dp, &
709 65952 : usage="R_FACTOR .12")
710 65952 : CALL section_add_keyword(section, keyword)
711 65952 : CALL keyword_release(keyword)
712 :
713 : CALL keyword_create(keyword, __LOCATION__, name="NSKIP", &
714 : variants=["NSKIP_MIXING"], &
715 : description="Number of initial iteration for which the mixing is skipped", &
716 131904 : usage="NSKIP 10", default_i_val=0)
717 65952 : CALL section_add_keyword(section, keyword)
718 65952 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="N_SIMPLE_MIX", &
721 : variants=["NSIMPLEMIX"], &
722 : description="Number of kerker damping iterations before starting other mixing procedures", &
723 131904 : usage="NSIMPLEMIX", default_i_val=0)
724 65952 : CALL section_add_keyword(section, keyword)
725 65952 : CALL keyword_release(keyword)
726 :
727 : CALL keyword_create(keyword, __LOCATION__, name="MAX_GVEC_EXP", &
728 : description="Restricts the G-space mixing to lower part of G-vector spectrum,"// &
729 : " up to a G0, by assigning the exponent of the Gaussian that can be "// &
730 : "represented by vectors smaller than G0 within a certain accuracy. ", &
731 : repeats=.FALSE., &
732 : n_var=1, &
733 : type_of_var=real_t, &
734 : default_r_val=-1._dp, &
735 65952 : usage="MAX_GVEC_EXP 3.")
736 65952 : CALL section_add_keyword(section, keyword)
737 65952 : CALL keyword_release(keyword)
738 :
739 : CALL keyword_create(keyword, __LOCATION__, name="GMIX_P", &
740 : description="Activate the mixing of the density matrix, using the same"// &
741 : " mixing coefficient applied for the g-space mixing.", &
742 : repeats=.FALSE., &
743 : lone_keyword_l_val=.TRUE., &
744 : default_l_val=.FALSE., &
745 65952 : usage="GMIX_P")
746 65952 : CALL section_add_keyword(section, keyword)
747 65952 : CALL keyword_release(keyword)
748 :
749 65952 : END SUBROUTINE create_mixing_section
750 :
751 0 : END MODULE qs_density_mixing_types
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