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 : modified_broy_mix, &
24 : multisec_mix, &
25 : new_pulay_mix, &
26 : no_mix, &
27 : pulay_mix
28 : USE input_keyword_types, ONLY: keyword_create, &
29 : keyword_release, &
30 : keyword_type
31 : USE input_section_types, ONLY: section_add_keyword, &
32 : section_create, &
33 : section_type, &
34 : section_vals_type, &
35 : section_vals_val_get
36 : USE input_val_types, ONLY: real_t
37 : USE kinds, ONLY: default_string_length, &
38 : dp
39 : USE qs_rho_atom_types, ONLY: rho_atom_coeff
40 : USE string_utilities, ONLY: s2a
41 : #include "./base/base_uses.f90"
42 :
43 : IMPLICIT NONE
44 : PRIVATE
45 :
46 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
47 :
48 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_density_mixing_types'
49 :
50 : INTEGER, PARAMETER, PUBLIC :: no_mixing_nr = 0, direct_mixing_nr = 1, &
51 : gspace_mixing_nr = 2, pulay_mixing_nr = 3, &
52 : broyden_mixing_nr = 4, &
53 : modified_broyden_mixing_nr = 5, &
54 : multisecant_mixing_nr = 6, &
55 : new_pulay_mixing_nr = 7
56 : PUBLIC :: cp_1d_z_p_type, mixing_storage_create, mixing_storage_type, mixing_storage_release, create_mixing_section
57 :
58 : TYPE cp_1d_z_p_type
59 : COMPLEX(dp), DIMENSION(:), POINTER :: cc => NULL()
60 : END TYPE cp_1d_z_p_type
61 :
62 : TYPE mixing_storage_type
63 : INTEGER :: ig_max = -1, ncall = -1, ncall_p(2) = -1, nbuffer = -1, n_simple_mix = -1, &
64 : nskip_mixing = -1, p_metric_method = -1
65 : INTEGER, POINTER, DIMENSION(:) :: ig_global_index => NULL()
66 : LOGICAL :: gmix_p = .FALSE.
67 : LOGICAL, POINTER, DIMENSION(:) :: paw => NULL()
68 : CHARACTER(len=15) :: iter_method = ""
69 : REAL(KIND=dp) :: alpha = -1.0_dp, bconst = -1.0_dp, beta = -1.0_dp, broy_w0 = -1.0_dp, &
70 : max_g2 = -1.0_dp, max_gvec_exp = -1.0_dp, pulay_alpha = -1.0_dp, &
71 : pulay_beta = -1.0_dp, r_step = -1.0_dp, reg_par = -1.0_dp, &
72 : sigma_max = -1.0_dp, wc = -1.0_dp, wmax = -1.0_dp, qm = -1.0_dp, &
73 : qk = -1.0_dp, qkappa = -1.0_dp
74 : ! Spin-channel-specific mixing parameters (for nspin==2, ispin=2 is the magnetization channel)
75 : REAL(KIND=dp) :: alpha_mag = -1.0_dp, beta_mag = -1.0_dp
76 : REAL(KIND=dp), DIMENSION(:), POINTER :: p_metric => NULL()
77 : REAL(KIND=dp), DIMENSION(:), POINTER :: kerker_factor => NULL()
78 : REAL(KIND=dp), DIMENSION(:), POINTER :: kerker_factor_mag => NULL()
79 : REAL(KIND=dp), DIMENSION(:), POINTER :: special_metric => NULL()
80 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: weight => NULL()
81 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: norm_res_buffer => NULL()
82 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: fmat => NULL(), gmat => NULL(), pulay_matrix => NULL(), smat => NULL()
83 : !
84 : INTEGER :: nat_local = -1, max_shell = -1
85 : INTEGER :: tb_scc_mixer_memory = 0, tb_scc_mixer_natom = 0, &
86 : tb_scc_mixer_ns = 0, tb_scc_mixer_step = 0
87 : REAL(KIND=dp) :: tb_scc_mixer_error = 0.0_dp
88 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: acharge => NULL()
89 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dacharge => NULL()
90 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dfbroy => NULL()
91 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: ubroy => NULL()
92 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: abroy => NULL()
93 : REAL(KIND=dp), DIMENSION(:), POINTER :: wbroy => NULL()
94 : INTEGER, DIMENSION(:), POINTER :: atlist => NULL()
95 : !
96 : TYPE(cp_1d_z_p_type), DIMENSION(:), POINTER :: last_res => NULL(), rhoin => NULL(), rhoin_old => NULL()
97 : TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: delta_res => NULL(), u_vec => NULL(), z_vec => NULL()
98 : TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: drho_buffer => NULL(), rhoin_buffer => NULL(), res_buffer => NULL()
99 : !
100 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_lastres => NULL(), cpc_s_lastres => NULL()
101 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_in => NULL(), cpc_s_in => NULL()
102 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_old => NULL(), cpc_s_old => NULL()
103 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_in_buffer => NULL(), cpc_s_in_buffer => NULL()
104 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_res_buffer => NULL(), cpc_s_res_buffer => NULL()
105 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: dcpc_h_in => NULL(), dcpc_s_in => NULL()
106 : #if defined(__TBLITE)
107 : CLASS(mixer_type), ALLOCATABLE :: tb_scc_mixer
108 : #endif
109 : END TYPE mixing_storage_type
110 :
111 : CONTAINS
112 :
113 : ! **************************************************************************************************
114 : !> \brief creates a mixing_storage
115 : !> \param mixing_store ...
116 : !> \param mixing_section ...
117 : !> \param mixing_method ...
118 : !> \param ecut ...
119 : !> \par History
120 : !> 05.2009 created [MI]
121 : !> \author [MI]
122 : ! **************************************************************************************************
123 31500 : SUBROUTINE mixing_storage_create(mixing_store, mixing_section, mixing_method, ecut)
124 : TYPE(mixing_storage_type), INTENT(OUT) :: mixing_store
125 : TYPE(section_vals_type), POINTER :: mixing_section
126 : INTEGER, INTENT(IN) :: mixing_method
127 : REAL(dp), INTENT(IN) :: ecut
128 :
129 : REAL(dp) :: alpha, eps, gcut
130 :
131 7875 : mixing_store%nbuffer = 0
132 7875 : mixing_store%n_simple_mix = 0
133 7875 : mixing_store%ncall = 0
134 23625 : mixing_store%ncall_p = 0
135 7875 : mixing_store%alpha = 1.0_dp
136 7875 : mixing_store%pulay_beta = 1.0_dp
137 7875 : mixing_store%beta = 1.0_dp
138 7875 : mixing_store%alpha_mag = -1.0_dp
139 7875 : mixing_store%beta_mag = -1.0_dp
140 7875 : mixing_store%iter_method = "NoMix"
141 7875 : mixing_store%max_g2 = 2._dp*ecut
142 7875 : mixing_store%gmix_p = .FALSE.
143 7875 : mixing_store%tb_scc_mixer_error = 0.0_dp
144 : mixing_store%tb_scc_mixer_memory = 0
145 : mixing_store%tb_scc_mixer_natom = 0
146 : mixing_store%tb_scc_mixer_ns = 0
147 : mixing_store%tb_scc_mixer_step = 0
148 :
149 7875 : NULLIFY (mixing_store%p_metric)
150 7875 : NULLIFY (mixing_store%kerker_factor)
151 7875 : NULLIFY (mixing_store%kerker_factor_mag)
152 7875 : NULLIFY (mixing_store%special_metric)
153 7875 : NULLIFY (mixing_store%pulay_matrix)
154 7875 : NULLIFY (mixing_store%weight)
155 7875 : NULLIFY (mixing_store%fmat)
156 7875 : NULLIFY (mixing_store%gmat)
157 7875 : NULLIFY (mixing_store%smat)
158 7875 : NULLIFY (mixing_store%acharge)
159 7875 : NULLIFY (mixing_store%dacharge)
160 7875 : NULLIFY (mixing_store%dfbroy)
161 7875 : NULLIFY (mixing_store%ubroy)
162 7875 : NULLIFY (mixing_store%abroy)
163 7875 : NULLIFY (mixing_store%wbroy)
164 7875 : NULLIFY (mixing_store%atlist)
165 7875 : NULLIFY (mixing_store%last_res)
166 7875 : NULLIFY (mixing_store%rhoin)
167 7875 : NULLIFY (mixing_store%rhoin_old)
168 7875 : NULLIFY (mixing_store%delta_res)
169 7875 : NULLIFY (mixing_store%u_vec)
170 7875 : NULLIFY (mixing_store%z_vec)
171 7875 : NULLIFY (mixing_store%drho_buffer)
172 7875 : NULLIFY (mixing_store%rhoin_buffer)
173 7875 : NULLIFY (mixing_store%res_buffer)
174 7875 : NULLIFY (mixing_store%norm_res_buffer)
175 7875 : NULLIFY (mixing_store%ig_global_index)
176 7875 : NULLIFY (mixing_store%paw)
177 7875 : NULLIFY (mixing_store%cpc_h_in)
178 7875 : NULLIFY (mixing_store%cpc_s_in)
179 7875 : NULLIFY (mixing_store%cpc_h_old)
180 7875 : NULLIFY (mixing_store%cpc_s_old)
181 7875 : NULLIFY (mixing_store%dcpc_h_in)
182 7875 : NULLIFY (mixing_store%dcpc_s_in)
183 7875 : NULLIFY (mixing_store%cpc_h_lastres)
184 7875 : NULLIFY (mixing_store%cpc_s_lastres)
185 7875 : NULLIFY (mixing_store%cpc_h_in_buffer)
186 7875 : NULLIFY (mixing_store%cpc_s_in_buffer)
187 7875 : NULLIFY (mixing_store%cpc_h_res_buffer)
188 7875 : NULLIFY (mixing_store%cpc_s_res_buffer)
189 :
190 7875 : CALL section_vals_val_get(mixing_section, "ALPHA", r_val=mixing_store%alpha)
191 7875 : CALL section_vals_val_get(mixing_section, "BETA", r_val=mixing_store%beta)
192 7875 : CALL section_vals_val_get(mixing_section, "ALPHA_MAG", r_val=mixing_store%alpha_mag)
193 7875 : CALL section_vals_val_get(mixing_section, "BETA_MAG", r_val=mixing_store%beta_mag)
194 : ! Fall back to charge-channel values if magnetization parameters are not set
195 7875 : IF (mixing_store%alpha_mag < 0.0_dp) mixing_store%alpha_mag = mixing_store%alpha
196 7875 : IF (mixing_store%beta_mag < 0.0_dp) mixing_store%beta_mag = mixing_store%beta
197 7875 : CALL section_vals_val_get(mixing_section, "N_SIMPLE_MIX", i_val=mixing_store%n_simple_mix)
198 7875 : CALL section_vals_val_get(mixing_section, "NBUFFER", i_val=mixing_store%nbuffer)
199 7875 : CALL section_vals_val_get(mixing_section, "NSKIP", i_val=mixing_store%nskip_mixing)
200 7875 : CALL section_vals_val_get(mixing_section, "MAX_GVEC_EXP", r_val=mixing_store%max_gvec_exp)
201 7875 : CALL section_vals_val_get(mixing_section, "GMIX_P", l_val=mixing_store%gmix_p)
202 :
203 7875 : IF (mixing_store%max_gvec_exp > 0._dp) THEN
204 0 : alpha = 0.25_dp/mixing_store%max_gvec_exp
205 0 : eps = 1.e-4_dp
206 0 : gcut = exp_radius(3, alpha, eps, 1.0_dp)
207 0 : mixing_store%max_g2 = gcut*gcut
208 : END IF
209 :
210 7887 : SELECT CASE (mixing_method)
211 : CASE (gspace_mixing_nr)
212 12 : mixing_store%nbuffer = 1
213 : CASE (pulay_mixing_nr)
214 36 : CALL section_vals_val_get(mixing_section, "PULAY_ALPHA", r_val=mixing_store%pulay_alpha)
215 36 : CALL section_vals_val_get(mixing_section, "PULAY_BETA", r_val=mixing_store%pulay_beta)
216 : CASE (broyden_mixing_nr)
217 742 : CALL section_vals_val_get(mixing_section, "BROY_W0", r_val=mixing_store%broy_w0)
218 742 : mixing_store%bconst = 20.0_dp
219 : CASE (modified_broyden_mixing_nr)
220 4 : CALL section_vals_val_get(mixing_section, "BROY_W0", r_val=mixing_store%broy_w0)
221 4 : CALL section_vals_val_get(mixing_section, "BROY_WREF", r_val=mixing_store%wc)
222 4 : CALL section_vals_val_get(mixing_section, "BROY_WMAX", r_val=mixing_store%wmax)
223 4 : mixing_store%bconst = 20.0_dp
224 : CASE (multisecant_mixing_nr)
225 0 : CALL section_vals_val_get(mixing_section, "REGULARIZATION", r_val=mixing_store%reg_par)
226 0 : CALL section_vals_val_get(mixing_section, "MAX_STEP", r_val=mixing_store%sigma_max)
227 0 : CALL section_vals_val_get(mixing_section, "R_FACTOR", r_val=mixing_store%r_step)
228 : CASE (new_pulay_mixing_nr)
229 4 : CALL section_vals_val_get(mixing_section, "PULAY_ALPHA", r_val=mixing_store%pulay_alpha)
230 4 : CALL section_vals_val_get(mixing_section, "PULAY_BETA", r_val=mixing_store%pulay_beta)
231 4 : CALL section_vals_val_get(mixing_section, "QM", r_val=mixing_store%qm)
232 4 : CALL section_vals_val_get(mixing_section, "QK", r_val=mixing_store%qk)
233 7879 : CALL section_vals_val_get(mixing_section, "QKAPPA", r_val=mixing_store%qkappa)
234 : END SELECT
235 :
236 7875 : END SUBROUTINE mixing_storage_create
237 :
238 : ! **************************************************************************************************
239 : !> \brief releases a mixing_storage
240 : !> \param mixing_store ...
241 : !> \par History
242 : !> 05.2009 created [MI]
243 : !> \author [MI]
244 : ! **************************************************************************************************
245 7875 : SUBROUTINE mixing_storage_release(mixing_store)
246 : TYPE(mixing_storage_type), INTENT(INOUT) :: mixing_store
247 :
248 : INTEGER :: i, j, k
249 :
250 7875 : IF (ASSOCIATED(mixing_store%kerker_factor)) THEN
251 374 : DEALLOCATE (mixing_store%kerker_factor)
252 : END IF
253 :
254 7875 : IF (ASSOCIATED(mixing_store%kerker_factor_mag)) THEN
255 374 : DEALLOCATE (mixing_store%kerker_factor_mag)
256 : END IF
257 :
258 7875 : IF (ASSOCIATED(mixing_store%special_metric)) THEN
259 374 : DEALLOCATE (mixing_store%special_metric)
260 : END IF
261 :
262 7875 : IF (ASSOCIATED(mixing_store%pulay_matrix)) THEN
263 38 : DEALLOCATE (mixing_store%pulay_matrix)
264 : END IF
265 :
266 7875 : IF (ASSOCIATED(mixing_store%rhoin_buffer)) THEN
267 84 : DO i = 1, SIZE(mixing_store%rhoin_buffer, 2)
268 362 : DO j = 1, SIZE(mixing_store%rhoin_buffer, 1)
269 324 : DEALLOCATE (mixing_store%rhoin_buffer(j, i)%cc)
270 : END DO
271 : END DO
272 38 : DEALLOCATE (mixing_store%rhoin_buffer)
273 : END IF
274 :
275 7875 : IF (ASSOCIATED(mixing_store%paw)) THEN
276 16 : DEALLOCATE (mixing_store%paw)
277 : END IF
278 7875 : IF (ASSOCIATED(mixing_store%cpc_h_in)) THEN
279 38 : DO j = 1, SIZE(mixing_store%cpc_h_in, 2)
280 214 : DO k = 1, SIZE(mixing_store%cpc_h_in, 1)
281 198 : IF (ASSOCIATED(mixing_store%cpc_h_in(k, j)%r_coef)) THEN
282 106 : DEALLOCATE (mixing_store%cpc_h_in(k, j)%r_coef)
283 106 : DEALLOCATE (mixing_store%cpc_s_in(k, j)%r_coef)
284 : END IF
285 : END DO
286 : END DO
287 16 : DEALLOCATE (mixing_store%cpc_h_in)
288 16 : DEALLOCATE (mixing_store%cpc_s_in)
289 : END IF
290 7875 : IF (ASSOCIATED(mixing_store%cpc_h_old)) THEN
291 30 : DO j = 1, SIZE(mixing_store%cpc_h_old, 2)
292 174 : DO k = 1, SIZE(mixing_store%cpc_h_old, 1)
293 162 : IF (ASSOCIATED(mixing_store%cpc_h_old(k, j)%r_coef)) THEN
294 102 : DEALLOCATE (mixing_store%cpc_h_old(k, j)%r_coef)
295 102 : DEALLOCATE (mixing_store%cpc_s_old(k, j)%r_coef)
296 : END IF
297 : END DO
298 : END DO
299 12 : DEALLOCATE (mixing_store%cpc_h_old)
300 12 : DEALLOCATE (mixing_store%cpc_s_old)
301 : END IF
302 7875 : IF (ASSOCIATED(mixing_store%cpc_h_in_buffer)) THEN
303 4 : DO i = 1, SIZE(mixing_store%cpc_h_in_buffer, 3)
304 20 : DO j = 1, SIZE(mixing_store%cpc_h_in_buffer, 2)
305 98 : DO k = 1, SIZE(mixing_store%cpc_h_in_buffer, 1)
306 96 : IF (ASSOCIATED(mixing_store%cpc_h_in_buffer(k, j, i)%r_coef)) THEN
307 10 : DEALLOCATE (mixing_store%cpc_h_in_buffer(k, j, i)%r_coef)
308 10 : DEALLOCATE (mixing_store%cpc_s_in_buffer(k, j, i)%r_coef)
309 : END IF
310 : END DO
311 : END DO
312 : END DO
313 2 : DEALLOCATE (mixing_store%cpc_h_in_buffer)
314 2 : DEALLOCATE (mixing_store%cpc_s_in_buffer)
315 : END IF
316 7875 : IF (ASSOCIATED(mixing_store%cpc_h_res_buffer)) THEN
317 4 : DO i = 1, SIZE(mixing_store%cpc_h_res_buffer, 3)
318 20 : DO j = 1, SIZE(mixing_store%cpc_h_res_buffer, 2)
319 98 : DO k = 1, SIZE(mixing_store%cpc_h_res_buffer, 1)
320 96 : IF (ASSOCIATED(mixing_store%cpc_h_res_buffer(k, j, i)%r_coef)) THEN
321 10 : DEALLOCATE (mixing_store%cpc_h_res_buffer(k, j, i)%r_coef)
322 10 : DEALLOCATE (mixing_store%cpc_s_res_buffer(k, j, i)%r_coef)
323 : END IF
324 : END DO
325 : END DO
326 : END DO
327 2 : DEALLOCATE (mixing_store%cpc_h_res_buffer)
328 2 : DEALLOCATE (mixing_store%cpc_s_res_buffer)
329 : END IF
330 :
331 7875 : IF (ASSOCIATED(mixing_store%dcpc_h_in)) THEN
332 30 : DO i = 1, SIZE(mixing_store%dcpc_h_in, 3)
333 174 : DO j = 1, SIZE(mixing_store%dcpc_h_in, 2)
334 1266 : DO k = 1, SIZE(mixing_store%dcpc_h_in, 1)
335 1248 : IF (ASSOCIATED(mixing_store%dcpc_h_in(k, j, i)%r_coef)) THEN
336 810 : DEALLOCATE (mixing_store%dcpc_h_in(k, j, i)%r_coef)
337 810 : DEALLOCATE (mixing_store%dcpc_s_in(k, j, i)%r_coef)
338 : END IF
339 : END DO
340 : END DO
341 : END DO
342 12 : DEALLOCATE (mixing_store%dcpc_h_in)
343 12 : DEALLOCATE (mixing_store%dcpc_s_in)
344 : END IF
345 7875 : IF (ASSOCIATED(mixing_store%cpc_h_lastres)) THEN
346 30 : DO j = 1, SIZE(mixing_store%cpc_h_lastres, 2)
347 174 : DO k = 1, SIZE(mixing_store%cpc_h_lastres, 1)
348 162 : IF (ASSOCIATED(mixing_store%cpc_h_lastres(k, j)%r_coef)) THEN
349 102 : DEALLOCATE (mixing_store%cpc_h_lastres(k, j)%r_coef)
350 102 : DEALLOCATE (mixing_store%cpc_s_lastres(k, j)%r_coef)
351 : END IF
352 : END DO
353 : END DO
354 12 : DEALLOCATE (mixing_store%cpc_h_lastres)
355 12 : DEALLOCATE (mixing_store%cpc_s_lastres)
356 : END IF
357 :
358 7875 : IF (ASSOCIATED(mixing_store%res_buffer)) THEN
359 782 : DO i = 1, SIZE(mixing_store%res_buffer, 2)
360 3816 : DO j = 1, SIZE(mixing_store%res_buffer, 1)
361 3454 : DEALLOCATE (mixing_store%res_buffer(j, i)%cc)
362 : END DO
363 : END DO
364 362 : DEALLOCATE (mixing_store%res_buffer)
365 : END IF
366 :
367 7875 : IF (ASSOCIATED(mixing_store%norm_res_buffer)) THEN
368 0 : DEALLOCATE (mixing_store%norm_res_buffer)
369 : END IF
370 :
371 7875 : IF (ASSOCIATED(mixing_store%ig_global_index)) THEN
372 0 : DEALLOCATE (mixing_store%ig_global_index)
373 : END IF
374 :
375 7875 : IF (ASSOCIATED(mixing_store%drho_buffer)) THEN
376 698 : DO i = 1, SIZE(mixing_store%drho_buffer, 2)
377 3454 : DO j = 1, SIZE(mixing_store%drho_buffer, 1)
378 3130 : DEALLOCATE (mixing_store%drho_buffer(j, i)%cc)
379 : END DO
380 : END DO
381 324 : DEALLOCATE (mixing_store%drho_buffer)
382 : END IF
383 :
384 7875 : IF (ASSOCIATED(mixing_store%last_res)) THEN
385 698 : DO i = 1, SIZE(mixing_store%last_res)
386 698 : DEALLOCATE (mixing_store%last_res(i)%cc)
387 : END DO
388 324 : DEALLOCATE (mixing_store%last_res)
389 : END IF
390 :
391 7875 : IF (ASSOCIATED(mixing_store%rhoin)) THEN
392 806 : DO i = 1, SIZE(mixing_store%rhoin)
393 806 : DEALLOCATE (mixing_store%rhoin(i)%cc)
394 : END DO
395 374 : DEALLOCATE (mixing_store%rhoin)
396 : END IF
397 :
398 7875 : IF (ASSOCIATED(mixing_store%rhoin_old)) THEN
399 698 : DO i = 1, SIZE(mixing_store%rhoin_old)
400 698 : DEALLOCATE (mixing_store%rhoin_old(i)%cc)
401 : END DO
402 324 : DEALLOCATE (mixing_store%rhoin_old)
403 : END IF
404 :
405 7875 : IF (ASSOCIATED(mixing_store%p_metric)) THEN
406 324 : DEALLOCATE (mixing_store%p_metric)
407 : END IF
408 :
409 7875 : IF (ASSOCIATED(mixing_store%weight)) THEN
410 2 : DEALLOCATE (mixing_store%weight)
411 : END IF
412 :
413 7875 : IF (ASSOCIATED(mixing_store%fmat)) THEN
414 0 : DEALLOCATE (mixing_store%fmat)
415 : END IF
416 :
417 7875 : IF (ASSOCIATED(mixing_store%acharge)) THEN
418 34 : DEALLOCATE (mixing_store%acharge)
419 : END IF
420 7875 : IF (ASSOCIATED(mixing_store%dacharge)) THEN
421 34 : DEALLOCATE (mixing_store%dacharge)
422 : END IF
423 7875 : IF (ASSOCIATED(mixing_store%dfbroy)) THEN
424 34 : DEALLOCATE (mixing_store%dfbroy)
425 : END IF
426 7875 : IF (ASSOCIATED(mixing_store%ubroy)) THEN
427 34 : DEALLOCATE (mixing_store%ubroy)
428 : END IF
429 7875 : IF (ASSOCIATED(mixing_store%abroy)) THEN
430 34 : DEALLOCATE (mixing_store%abroy)
431 : END IF
432 7875 : IF (ASSOCIATED(mixing_store%wbroy)) THEN
433 34 : DEALLOCATE (mixing_store%wbroy)
434 : END IF
435 7875 : IF (ASSOCIATED(mixing_store%atlist)) THEN
436 34 : DEALLOCATE (mixing_store%atlist)
437 : END IF
438 : #if defined(__TBLITE)
439 7875 : IF (ALLOCATED(mixing_store%tb_scc_mixer)) THEN
440 4 : DEALLOCATE (mixing_store%tb_scc_mixer)
441 : END IF
442 : #endif
443 :
444 7875 : IF (ASSOCIATED(mixing_store%delta_res)) THEN
445 0 : DO i = 1, SIZE(mixing_store%delta_res, 2)
446 0 : DO j = 1, SIZE(mixing_store%delta_res, 1)
447 0 : DEALLOCATE (mixing_store%delta_res(j, i)%cc)
448 : END DO
449 : END DO
450 0 : DEALLOCATE (mixing_store%delta_res)
451 : END IF
452 :
453 7875 : IF (ASSOCIATED(mixing_store%u_vec)) THEN
454 0 : DO i = 1, SIZE(mixing_store%u_vec, 2)
455 0 : DO j = 1, SIZE(mixing_store%u_vec, 1)
456 0 : DEALLOCATE (mixing_store%u_vec(j, i)%cc)
457 : END DO
458 : END DO
459 0 : DEALLOCATE (mixing_store%u_vec)
460 : END IF
461 :
462 7875 : IF (ASSOCIATED(mixing_store%z_vec)) THEN
463 0 : DO i = 1, SIZE(mixing_store%z_vec, 2)
464 0 : DO j = 1, SIZE(mixing_store%z_vec, 1)
465 0 : DEALLOCATE (mixing_store%z_vec(j, i)%cc)
466 : END DO
467 : END DO
468 0 : DEALLOCATE (mixing_store%z_vec)
469 : END IF
470 :
471 7875 : END SUBROUTINE mixing_storage_release
472 :
473 : ! **************************************************************************************************
474 : !> \brief Create CP2K input section for the mixing of the density matrix to
475 : !> be used only with diagonalization methods, i.e. not with OT
476 : !> \param section ...
477 : !> \param ls_scf ...
478 : !> \date 20.02.2009
479 : !> \par History
480 : !> 02.2015 moved here from input_cp2k_dft.F, modified for use in LS SCF
481 : !> [Patrick Seewald]
482 : !> \author MI
483 : !> \version 1.0
484 : ! **************************************************************************************************
485 80326 : SUBROUTINE create_mixing_section(section, ls_scf)
486 :
487 : TYPE(section_type), POINTER :: section
488 : LOGICAL, INTENT(IN), OPTIONAL :: ls_scf
489 :
490 : CHARACTER(LEN=default_string_length) :: section_name
491 : INTEGER :: default_mix
492 : LOGICAL :: ls
493 : TYPE(keyword_type), POINTER :: keyword
494 :
495 80326 : CPASSERT(.NOT. ASSOCIATED(section))
496 :
497 80326 : IF (PRESENT(ls_scf)) THEN
498 20796 : IF (ls_scf) THEN
499 : ls = .TRUE.
500 : ELSE
501 : ls = .FALSE.
502 : END IF
503 : ELSE
504 : ls = .FALSE.
505 : END IF
506 :
507 : IF (ls) THEN
508 10406 : section_name = "RHO_MIXING"
509 : ELSE
510 69920 : section_name = "MIXING"
511 : END IF
512 :
513 : CALL section_create(section, __LOCATION__, &
514 : name=section_name, &
515 : description="Define type and parameters for mixing "// &
516 : "procedures to be applied to the density matrix. Normally, "// &
517 : "only one type of mixing method should be accepted. The mixing "// &
518 : "procedures activated by this section are only active for diagonalization "// &
519 : "methods and linear scaling SCF, i.e. not with minimization methods based "// &
520 : "on OT.", &
521 : n_keywords=16, &
522 : n_subsections=0, &
523 80326 : repeats=.FALSE.)
524 :
525 80326 : NULLIFY (keyword)
526 :
527 : CALL keyword_create(keyword, __LOCATION__, &
528 : name="_SECTION_PARAMETERS_", &
529 : description="Controls the activation of the mixing procedure", &
530 : usage="&MIXING ON", &
531 : default_l_val=.TRUE., &
532 80326 : lone_keyword_l_val=.TRUE.)
533 80326 : CALL section_add_keyword(section, keyword)
534 80326 : CALL keyword_release(keyword)
535 :
536 80326 : IF (.NOT. ls) THEN
537 69920 : default_mix = direct_p_mix
538 : ELSE
539 10406 : default_mix = broy_mix
540 : END IF
541 :
542 : CALL keyword_create(keyword, __LOCATION__, &
543 : name="METHOD", &
544 : description="Mixing method to be applied", &
545 : repeats=.FALSE., &
546 : usage="METHOD KERKER_MIXING", &
547 : default_i_val=default_mix, &
548 : enum_c_vals=s2a("NONE", &
549 : "DIRECT_P_MIXING", &
550 : "KERKER_MIXING", &
551 : "PULAY_MIXING", &
552 : "BROYDEN_MIXING", &
553 : "MODIFIED_BROYDEN_MIXING", &
554 : "MULTISECANT_MIXING", &
555 : "NEW_PULAY_MIXING"), &
556 : enum_i_vals=[no_mix, direct_p_mix, kerker_mix, pulay_mix, broy_mix, &
557 : modified_broy_mix, &
558 : multisec_mix, new_pulay_mix], &
559 : enum_desc=s2a("No mixing is applied", &
560 : "Direct mixing of new and old density matrices", &
561 : "Mixing of the potential in reciprocal space using the Kerker damping", &
562 : "Pulay mixing", &
563 : "Original CP2K Broyden mixing with a constant BROY_W0 regularization", &
564 : "Modified Broyden mixing with dynamic residual weights controlled by BROY_W0, "// &
565 : "BROY_WREF, and BROY_WMAX", &
566 : "Multisecant scheme for mixing", "New Pulay mixing using Sundararaman et al.'s "// &
567 : "metric and preconditioner, with improved convergence behavior and suitable for "// &
568 80326 : "grand canonical SCF"))
569 :
570 80326 : CALL section_add_keyword(section, keyword)
571 80326 : CALL keyword_release(keyword)
572 :
573 : CALL keyword_create(keyword, __LOCATION__, &
574 : name="ALPHA", &
575 : description="Fraction of new density to be included", &
576 : repeats=.FALSE., &
577 : n_var=1, &
578 : type_of_var=real_t, &
579 : default_r_val=0.4_dp, &
580 80326 : usage="ALPHA 0.2")
581 80326 : CALL section_add_keyword(section, keyword)
582 80326 : CALL keyword_release(keyword)
583 :
584 : CALL keyword_create(keyword, __LOCATION__, &
585 : name="ALPHA_MAG", &
586 : description="Fraction of new magnetization density to be included "// &
587 : "(for spin-polarized calculations, ispin=2 channel after rho_total/m transform). "// &
588 : "A negative value (default) means: use the same value as ALPHA. "// &
589 : "For magnetic transition-metal systems, a larger value (e.g. 0.8-1.6) "// &
590 : "than ALPHA often improves convergence.", &
591 : repeats=.FALSE., &
592 : n_var=1, &
593 : type_of_var=real_t, &
594 : default_r_val=-1.0_dp, &
595 80326 : usage="ALPHA_MAG 0.8")
596 80326 : CALL section_add_keyword(section, keyword)
597 80326 : CALL keyword_release(keyword)
598 :
599 : CALL keyword_create(keyword, __LOCATION__, &
600 : name="BETA", &
601 : description="Denominator parameter in Kerker damping "// &
602 : "introduced to suppress charge sloshing: "// &
603 : "rho_mix(g) = rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))", &
604 : repeats=.FALSE., &
605 : n_var=1, &
606 : type_of_var=real_t, &
607 : default_r_val=0.5_dp, &
608 : unit_str="bohr^-1", &
609 80326 : usage="BETA 1.5")
610 80326 : CALL section_add_keyword(section, keyword)
611 80326 : CALL keyword_release(keyword)
612 :
613 : CALL keyword_create(keyword, __LOCATION__, &
614 : name="BETA_MAG", &
615 : description="Kerker damping parameter for the magnetization channel "// &
616 : "(for spin-polarized calculations). A negative value (default) means: "// &
617 : "use the same value as BETA. Set to 0.0 to disable Kerker screening "// &
618 : "on the magnetization density, which avoids suppression of long-range "// &
619 : "magnetic order formation in transition-metal systems.", &
620 : repeats=.FALSE., &
621 : n_var=1, &
622 : type_of_var=real_t, &
623 : default_r_val=-1.0_dp, &
624 : unit_str="bohr^-1", &
625 80326 : usage="BETA_MAG 0.0")
626 80326 : CALL section_add_keyword(section, keyword)
627 80326 : CALL keyword_release(keyword)
628 :
629 : CALL keyword_create(keyword, __LOCATION__, &
630 : name="PULAY_ALPHA", &
631 : description="Fraction of new density to be added to the Pulay expansion", &
632 : repeats=.FALSE., &
633 : n_var=1, &
634 : type_of_var=real_t, &
635 : default_r_val=0.0_dp, &
636 80326 : usage="PULAY_ALPHA 0.2")
637 80326 : CALL section_add_keyword(section, keyword)
638 80326 : CALL keyword_release(keyword)
639 :
640 : CALL keyword_create(keyword, __LOCATION__, &
641 : name="PULAY_BETA", &
642 : description="Fraction of residual contribution to be added to Pulay expansion", &
643 : repeats=.FALSE., &
644 : n_var=1, &
645 : type_of_var=real_t, &
646 : default_r_val=1.0_dp, &
647 80326 : usage="PULAY_BETA 0.2")
648 80326 : CALL section_add_keyword(section, keyword)
649 80326 : CALL keyword_release(keyword)
650 :
651 : CALL keyword_create(keyword, __LOCATION__, &
652 : name="QM", &
653 : description="The control parameter in the numerator of the Pulay metric "// &
654 : "used in the new Pulay mixing, introduced to suppress charge sloshing: "// &
655 : "Pulay metric: M(g) = (g^2 + qm^2 + qkapa^2)/(g^2 + qkapa^2)", &
656 : repeats=.FALSE., &
657 : n_var=1, &
658 : type_of_var=real_t, &
659 : default_r_val=0.75_dp, &
660 : unit_str="bohr^-1", &
661 80326 : usage="QM 0.75")
662 80326 : CALL section_add_keyword(section, keyword)
663 80326 : CALL keyword_release(keyword)
664 :
665 : CALL keyword_create(keyword, __LOCATION__, &
666 : name="QK", &
667 : description="The control parameter in the denominator of the Kerker preconditioner "// &
668 : "used in the new Pulay mixing, introduced to suppress charge sloshing: "// &
669 : "Kerker preconditioner: K(g) = alpha * (g^2 + qkapa^2)/(g^2 + qk^2 + qkapa^2)", &
670 : repeats=.FALSE., &
671 : n_var=1, &
672 : type_of_var=real_t, &
673 : default_r_val=3.0_dp, &
674 : unit_str="bohr^-1", &
675 80326 : usage="QK 3.0")
676 80326 : CALL section_add_keyword(section, keyword)
677 80326 : CALL keyword_release(keyword)
678 :
679 : CALL keyword_create(keyword, __LOCATION__, &
680 : name="QKAPPA", &
681 : description="The control parameter in the numerator and the denominator of "// &
682 : "the Pulay metric and the Kerker preconditioner "// &
683 : "used in the new Pulay mixing, introduced to ensure a finite and well-defined "// &
684 : "Pulay metric at g=0 and a non-zero and well-defined Kerker preconditioner at g=0", &
685 : repeats=.FALSE., &
686 : n_var=1, &
687 : type_of_var=real_t, &
688 : default_r_val=0.25_dp, &
689 : unit_str="bohr^-1", &
690 80326 : usage="QKAPPA 0.25")
691 80326 : CALL section_add_keyword(section, keyword)
692 80326 : CALL keyword_release(keyword)
693 :
694 : CALL keyword_create(keyword, __LOCATION__, name="NMIXING", &
695 : description="Minimal number of density mixing (should be greater than 0), "// &
696 : "before starting DIIS", &
697 80326 : usage="NMIXING 1", default_i_val=2)
698 80326 : CALL section_add_keyword(section, keyword)
699 80326 : CALL keyword_release(keyword)
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="NBUFFER", &
702 : variants=s2a("NPULAY", "NBROYDEN", "NMULTISECANT"), &
703 : description="Number of previous steps stored for the actual mixing scheme", &
704 80326 : usage="NBUFFER 2", default_i_val=4)
705 80326 : CALL section_add_keyword(section, keyword)
706 80326 : CALL keyword_release(keyword)
707 :
708 : CALL keyword_create(keyword, __LOCATION__, &
709 : name="BROY_W0", &
710 : description="Regularization weight used in Broyden mixing. For the original "// &
711 : "BROYDEN_MIXING method this is the constant diagonal regularization of the "// &
712 : "small Broyden system. For MODIFIED_BROYDEN_MIXING it is the corresponding "// &
713 : "diagonal regularization of the dynamically weighted Broyden system. "// &
714 : "The default follows tblite.", &
715 : repeats=.FALSE., &
716 : n_var=1, &
717 : type_of_var=real_t, &
718 : default_r_val=0.01_dp, &
719 80326 : usage="BROY_W0 0.03")
720 80326 : CALL section_add_keyword(section, keyword)
721 80326 : CALL keyword_release(keyword)
722 :
723 : CALL keyword_create(keyword, __LOCATION__, &
724 : name="BROY_WREF", &
725 : description="Reference factor for the dynamic residual weight. This keyword "// &
726 : "is only used by MODIFIED_BROYDEN_MIXING; the original BROYDEN_MIXING path "// &
727 : "is unchanged. The effective history weight is proportional to BROY_WREF "// &
728 : "divided by the residual norm, clipped to the interval [1, BROY_WMAX]. "// &
729 : "The default follows tblite.", &
730 : repeats=.FALSE., &
731 : n_var=1, &
732 : type_of_var=real_t, &
733 : default_r_val=0.01_dp, &
734 80326 : usage="BROY_WREF 0.01")
735 80326 : CALL section_add_keyword(section, keyword)
736 80326 : CALL keyword_release(keyword)
737 :
738 : CALL keyword_create(keyword, __LOCATION__, &
739 : name="BROY_WMAX", &
740 : description="Upper bound for the dynamic residual weight. This keyword is "// &
741 : "only used by MODIFIED_BROYDEN_MIXING; the original BROYDEN_MIXING path is "// &
742 : "unchanged. The lower bound is fixed to 1.0. The default follows tblite.", &
743 : repeats=.FALSE., &
744 : n_var=1, &
745 : type_of_var=real_t, &
746 : default_r_val=100000.0_dp, &
747 80326 : usage="BROY_WMAX 100000.0")
748 80326 : CALL section_add_keyword(section, keyword)
749 80326 : CALL keyword_release(keyword)
750 :
751 : CALL keyword_create(keyword, __LOCATION__, &
752 : name="REGULARIZATION", &
753 : description="Regularization parameter to stabilize "// &
754 : "the inversion of the residual matrix {Yn^t Yn} in the "// &
755 : "multisecant mixing scheme (noise)", &
756 : repeats=.FALSE., &
757 : n_var=1, &
758 : type_of_var=real_t, &
759 : default_r_val=0.00001_dp, &
760 80326 : usage="REGULARIZATION 0.000001")
761 80326 : CALL section_add_keyword(section, keyword)
762 80326 : CALL keyword_release(keyword)
763 :
764 : CALL keyword_create(keyword, __LOCATION__, &
765 : name="MAX_STEP", &
766 : description="Upper bound for the magnitude of the "// &
767 : "unpredicted step size in the update by the "// &
768 : "multisecant mixing scheme", &
769 : repeats=.FALSE., &
770 : n_var=1, &
771 : type_of_var=real_t, &
772 : default_r_val=0.1_dp, &
773 80326 : usage="MAX_STEP .2")
774 80326 : CALL section_add_keyword(section, keyword)
775 80326 : CALL keyword_release(keyword)
776 :
777 : CALL keyword_create(keyword, __LOCATION__, &
778 : name="R_FACTOR", &
779 : description="Control factor for the magnitude of the "// &
780 : "unpredicted step size in the update by the "// &
781 : "multisecant mixing scheme", &
782 : repeats=.FALSE., &
783 : n_var=1, &
784 : type_of_var=real_t, &
785 : default_r_val=0.05_dp, &
786 80326 : usage="R_FACTOR .12")
787 80326 : CALL section_add_keyword(section, keyword)
788 80326 : CALL keyword_release(keyword)
789 :
790 : CALL keyword_create(keyword, __LOCATION__, name="NSKIP", &
791 : variants=["NSKIP_MIXING"], &
792 : description="Number of initial iteration for which the mixing is skipped", &
793 160652 : usage="NSKIP 10", default_i_val=0)
794 80326 : CALL section_add_keyword(section, keyword)
795 80326 : CALL keyword_release(keyword)
796 :
797 : CALL keyword_create(keyword, __LOCATION__, name="N_SIMPLE_MIX", &
798 : variants=["NSIMPLEMIX"], &
799 : description="Number of kerker damping iterations before starting other mixing procedures", &
800 160652 : usage="NSIMPLEMIX", default_i_val=0)
801 80326 : CALL section_add_keyword(section, keyword)
802 80326 : CALL keyword_release(keyword)
803 :
804 : CALL keyword_create(keyword, __LOCATION__, name="MAX_GVEC_EXP", &
805 : description="Restricts the G-space mixing to lower part of G-vector spectrum,"// &
806 : " up to a G0, by assigning the exponent of the Gaussian that can be "// &
807 : "represented by vectors smaller than G0 within a certain accuracy. ", &
808 : repeats=.FALSE., &
809 : n_var=1, &
810 : type_of_var=real_t, &
811 : default_r_val=-1._dp, &
812 80326 : usage="MAX_GVEC_EXP 3.")
813 80326 : CALL section_add_keyword(section, keyword)
814 80326 : CALL keyword_release(keyword)
815 :
816 : CALL keyword_create(keyword, __LOCATION__, name="GMIX_P", &
817 : description="Activate the mixing of the density matrix, using the same"// &
818 : " mixing coefficient applied for the g-space mixing.", &
819 : repeats=.FALSE., &
820 : lone_keyword_l_val=.TRUE., &
821 : default_l_val=.FALSE., &
822 80326 : usage="GMIX_P")
823 80326 : CALL section_add_keyword(section, keyword)
824 80326 : CALL keyword_release(keyword)
825 :
826 80326 : END SUBROUTINE create_mixing_section
827 :
828 0 : END MODULE qs_density_mixing_types
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