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 : USE ao_util, ONLY: exp_radius
16 : USE input_constants, ONLY: broy_mix,&
17 : direct_p_mix,&
18 : gaussian,&
19 : kerker_mix,&
20 : multisec_mix,&
21 : no_mix,&
22 : pulay_mix
23 : USE input_keyword_types, ONLY: keyword_create,&
24 : keyword_release,&
25 : keyword_type
26 : USE input_section_types, ONLY: section_add_keyword,&
27 : section_create,&
28 : section_type,&
29 : section_vals_type,&
30 : section_vals_val_get
31 : USE input_val_types, ONLY: real_t
32 : USE kinds, ONLY: default_string_length,&
33 : dp
34 : USE qs_rho_atom_types, ONLY: rho_atom_coeff
35 : USE string_utilities, ONLY: s2a
36 : #include "./base/base_uses.f90"
37 :
38 : IMPLICIT NONE
39 : PRIVATE
40 :
41 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
42 :
43 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_density_mixing_types'
44 :
45 : INTEGER, PARAMETER, PUBLIC :: no_mixing_nr = 0, direct_mixing_nr = 1, &
46 : gspace_mixing_nr = 2, pulay_mixing_nr = 3, &
47 : broyden_mixing_nr = 4, &
48 : multisecant_mixing_nr = 6
49 : PUBLIC :: cp_1d_z_p_type, mixing_storage_create, mixing_storage_type, mixing_storage_release, create_mixing_section
50 :
51 : TYPE cp_1d_z_p_type
52 : COMPLEX(dp), DIMENSION(:), POINTER :: cc => NULL()
53 : END TYPE cp_1d_z_p_type
54 :
55 : TYPE mixing_storage_type
56 : INTEGER :: ig_max = -1, ncall = -1, ncall_p(2) = -1, nbuffer = -1, n_simple_mix = -1, &
57 : nskip_mixing = -1, p_metric_method = -1
58 : INTEGER, POINTER, DIMENSION(:) :: ig_global_index => NULL()
59 : LOGICAL :: gmix_p = .FALSE.
60 : LOGICAL, POINTER, DIMENSION(:) :: paw => NULL()
61 : CHARACTER(len=15) :: iter_method = ""
62 : REAL(KIND=dp) :: alpha = -1.0_dp, bconst = -1.0_dp, beta = -1.0_dp, broy_w0 = -1.0_dp, &
63 : max_g2 = -1.0_dp, max_gvec_exp = -1.0_dp, pulay_alpha = -1.0_dp, &
64 : pulay_beta = -1.0_dp, r_step = -1.0_dp, reg_par = -1.0_dp, &
65 : sigma_max = -1.0_dp, wc = -1.0_dp, wmax = -1.0_dp
66 : ! Spin-channel-specific mixing parameters (for nspin==2, ispin=2 is the magnetization channel)
67 : REAL(KIND=dp) :: alpha_mag = -1.0_dp, beta_mag = -1.0_dp
68 : REAL(KIND=dp), DIMENSION(:), POINTER :: p_metric => NULL()
69 : REAL(KIND=dp), DIMENSION(:), POINTER :: kerker_factor => NULL()
70 : REAL(KIND=dp), DIMENSION(:), POINTER :: kerker_factor_mag => NULL()
71 : REAL(KIND=dp), DIMENSION(:), POINTER :: special_metric => NULL()
72 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: weight => NULL()
73 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: norm_res_buffer => NULL()
74 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: fmat => NULL(), gmat => NULL(), pulay_matrix => NULL(), smat => NULL()
75 : !
76 : INTEGER :: nat_local = -1, max_shell = -1
77 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: acharge => NULL()
78 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dacharge => NULL()
79 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dfbroy => NULL()
80 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: ubroy => NULL()
81 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: abroy => NULL()
82 : REAL(KIND=dp), DIMENSION(:), POINTER :: wbroy => NULL()
83 : INTEGER, DIMENSION(:), POINTER :: atlist => NULL()
84 : !
85 : TYPE(cp_1d_z_p_type), DIMENSION(:), POINTER :: last_res => NULL(), rhoin => NULL(), rhoin_old => NULL()
86 : TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: delta_res => NULL(), u_vec => NULL(), z_vec => NULL()
87 : TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: drho_buffer => NULL(), rhoin_buffer => NULL(), res_buffer => NULL()
88 : !
89 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_lastres => NULL(), cpc_s_lastres => NULL()
90 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_in => NULL(), cpc_s_in => NULL()
91 : TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_old => NULL(), cpc_s_old => NULL()
92 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_in_buffer => NULL(), cpc_s_in_buffer => NULL()
93 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_res_buffer => NULL(), cpc_s_res_buffer => NULL()
94 : TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: dcpc_h_in => NULL(), dcpc_s_in => NULL()
95 : END TYPE mixing_storage_type
96 :
97 : CONTAINS
98 :
99 : ! **************************************************************************************************
100 : !> \brief creates a mixing_storage
101 : !> \param mixing_store ...
102 : !> \param mixing_section ...
103 : !> \param mixing_method ...
104 : !> \param ecut ...
105 : !> \par History
106 : !> 05.2009 created [MI]
107 : !> \author [MI]
108 : ! **************************************************************************************************
109 20913 : SUBROUTINE mixing_storage_create(mixing_store, mixing_section, mixing_method, ecut)
110 : TYPE(mixing_storage_type), INTENT(OUT) :: mixing_store
111 : TYPE(section_vals_type), POINTER :: mixing_section
112 : INTEGER, INTENT(IN) :: mixing_method
113 : REAL(dp), INTENT(IN) :: ecut
114 :
115 : REAL(dp) :: alpha, eps, gcut
116 :
117 6971 : mixing_store%nbuffer = 0
118 6971 : mixing_store%n_simple_mix = 0
119 6971 : mixing_store%ncall = 0
120 20913 : mixing_store%ncall_p = 0
121 6971 : mixing_store%alpha = 1.0_dp
122 6971 : mixing_store%pulay_beta = 1.0_dp
123 6971 : mixing_store%beta = 1.0_dp
124 6971 : mixing_store%alpha_mag = -1.0_dp
125 6971 : mixing_store%beta_mag = -1.0_dp
126 6971 : mixing_store%iter_method = "NoMix"
127 6971 : mixing_store%max_g2 = 2._dp*ecut
128 6971 : mixing_store%gmix_p = .FALSE.
129 :
130 6971 : NULLIFY (mixing_store%p_metric)
131 6971 : NULLIFY (mixing_store%kerker_factor)
132 6971 : NULLIFY (mixing_store%kerker_factor_mag)
133 6971 : NULLIFY (mixing_store%special_metric)
134 6971 : NULLIFY (mixing_store%pulay_matrix)
135 6971 : NULLIFY (mixing_store%weight)
136 6971 : NULLIFY (mixing_store%fmat)
137 6971 : NULLIFY (mixing_store%gmat)
138 6971 : NULLIFY (mixing_store%smat)
139 6971 : NULLIFY (mixing_store%acharge)
140 6971 : NULLIFY (mixing_store%dacharge)
141 6971 : NULLIFY (mixing_store%dfbroy)
142 6971 : NULLIFY (mixing_store%ubroy)
143 6971 : NULLIFY (mixing_store%abroy)
144 6971 : NULLIFY (mixing_store%wbroy)
145 6971 : NULLIFY (mixing_store%atlist)
146 6971 : NULLIFY (mixing_store%last_res)
147 6971 : NULLIFY (mixing_store%rhoin)
148 6971 : NULLIFY (mixing_store%rhoin_old)
149 6971 : NULLIFY (mixing_store%delta_res)
150 6971 : NULLIFY (mixing_store%u_vec)
151 6971 : NULLIFY (mixing_store%z_vec)
152 6971 : NULLIFY (mixing_store%drho_buffer)
153 6971 : NULLIFY (mixing_store%rhoin_buffer)
154 6971 : NULLIFY (mixing_store%res_buffer)
155 6971 : NULLIFY (mixing_store%norm_res_buffer)
156 6971 : NULLIFY (mixing_store%ig_global_index)
157 6971 : NULLIFY (mixing_store%paw)
158 6971 : NULLIFY (mixing_store%cpc_h_in)
159 6971 : NULLIFY (mixing_store%cpc_s_in)
160 6971 : NULLIFY (mixing_store%cpc_h_old)
161 6971 : NULLIFY (mixing_store%cpc_s_old)
162 6971 : NULLIFY (mixing_store%dcpc_h_in)
163 6971 : NULLIFY (mixing_store%dcpc_s_in)
164 6971 : NULLIFY (mixing_store%cpc_h_lastres)
165 6971 : NULLIFY (mixing_store%cpc_s_lastres)
166 6971 : NULLIFY (mixing_store%cpc_h_in_buffer)
167 6971 : NULLIFY (mixing_store%cpc_s_in_buffer)
168 6971 : NULLIFY (mixing_store%cpc_h_res_buffer)
169 6971 : NULLIFY (mixing_store%cpc_s_res_buffer)
170 :
171 6971 : CALL section_vals_val_get(mixing_section, "ALPHA", r_val=mixing_store%alpha)
172 6971 : CALL section_vals_val_get(mixing_section, "BETA", r_val=mixing_store%beta)
173 6971 : CALL section_vals_val_get(mixing_section, "ALPHA_MAG", r_val=mixing_store%alpha_mag)
174 6971 : CALL section_vals_val_get(mixing_section, "BETA_MAG", r_val=mixing_store%beta_mag)
175 : ! Fall back to charge-channel values if magnetization parameters are not set
176 6971 : IF (mixing_store%alpha_mag < 0.0_dp) mixing_store%alpha_mag = mixing_store%alpha
177 6971 : IF (mixing_store%beta_mag < 0.0_dp) mixing_store%beta_mag = mixing_store%beta
178 6971 : CALL section_vals_val_get(mixing_section, "N_SIMPLE_MIX", i_val=mixing_store%n_simple_mix)
179 6971 : CALL section_vals_val_get(mixing_section, "NBUFFER", i_val=mixing_store%nbuffer)
180 6971 : CALL section_vals_val_get(mixing_section, "NSKIP", i_val=mixing_store%nskip_mixing)
181 6971 : CALL section_vals_val_get(mixing_section, "MAX_GVEC_EXP", r_val=mixing_store%max_gvec_exp)
182 6971 : CALL section_vals_val_get(mixing_section, "GMIX_P", l_val=mixing_store%gmix_p)
183 :
184 6971 : IF (mixing_store%max_gvec_exp > 0._dp) THEN
185 0 : alpha = 0.25_dp/mixing_store%max_gvec_exp
186 0 : eps = 1.e-4_dp
187 0 : gcut = exp_radius(3, alpha, eps, 1.0_dp)
188 0 : mixing_store%max_g2 = gcut*gcut
189 : END IF
190 :
191 6981 : SELECT CASE (mixing_method)
192 : CASE (gspace_mixing_nr)
193 10 : mixing_store%nbuffer = 1
194 : CASE (pulay_mixing_nr)
195 36 : CALL section_vals_val_get(mixing_section, "PULAY_ALPHA", r_val=mixing_store%pulay_alpha)
196 36 : CALL section_vals_val_get(mixing_section, "PULAY_BETA", r_val=mixing_store%pulay_beta)
197 : CASE (broyden_mixing_nr)
198 534 : CALL section_vals_val_get(mixing_section, "BROY_W0", r_val=mixing_store%broy_w0)
199 534 : mixing_store%bconst = 20.0_dp
200 : CASE (multisecant_mixing_nr)
201 0 : CALL section_vals_val_get(mixing_section, "REGULARIZATION", r_val=mixing_store%reg_par)
202 0 : CALL section_vals_val_get(mixing_section, "MAX_STEP", r_val=mixing_store%sigma_max)
203 6971 : CALL section_vals_val_get(mixing_section, "R_FACTOR", r_val=mixing_store%r_step)
204 : END SELECT
205 :
206 6971 : END SUBROUTINE mixing_storage_create
207 :
208 : ! **************************************************************************************************
209 : !> \brief releases a mixing_storage
210 : !> \param mixing_store ...
211 : !> \par History
212 : !> 05.2009 created [MI]
213 : !> \author [MI]
214 : ! **************************************************************************************************
215 6971 : SUBROUTINE mixing_storage_release(mixing_store)
216 : TYPE(mixing_storage_type), INTENT(INOUT) :: mixing_store
217 :
218 : INTEGER :: i, j, k
219 :
220 6971 : IF (ASSOCIATED(mixing_store%kerker_factor)) THEN
221 220 : DEALLOCATE (mixing_store%kerker_factor)
222 : END IF
223 :
224 6971 : IF (ASSOCIATED(mixing_store%kerker_factor_mag)) THEN
225 220 : DEALLOCATE (mixing_store%kerker_factor_mag)
226 : END IF
227 :
228 6971 : IF (ASSOCIATED(mixing_store%special_metric)) THEN
229 220 : DEALLOCATE (mixing_store%special_metric)
230 : END IF
231 :
232 6971 : IF (ASSOCIATED(mixing_store%pulay_matrix)) THEN
233 34 : DEALLOCATE (mixing_store%pulay_matrix)
234 : END IF
235 :
236 6971 : IF (ASSOCIATED(mixing_store%rhoin_buffer)) THEN
237 72 : DO i = 1, SIZE(mixing_store%rhoin_buffer, 2)
238 298 : DO j = 1, SIZE(mixing_store%rhoin_buffer, 1)
239 264 : DEALLOCATE (mixing_store%rhoin_buffer(j, i)%cc)
240 : END DO
241 : END DO
242 34 : DEALLOCATE (mixing_store%rhoin_buffer)
243 : END IF
244 :
245 6971 : IF (ASSOCIATED(mixing_store%paw)) THEN
246 16 : DEALLOCATE (mixing_store%paw)
247 : END IF
248 6971 : IF (ASSOCIATED(mixing_store%cpc_h_in)) THEN
249 38 : DO j = 1, SIZE(mixing_store%cpc_h_in, 2)
250 214 : DO k = 1, SIZE(mixing_store%cpc_h_in, 1)
251 198 : IF (ASSOCIATED(mixing_store%cpc_h_in(k, j)%r_coef)) THEN
252 106 : DEALLOCATE (mixing_store%cpc_h_in(k, j)%r_coef)
253 106 : DEALLOCATE (mixing_store%cpc_s_in(k, j)%r_coef)
254 : END IF
255 : END DO
256 : END DO
257 16 : DEALLOCATE (mixing_store%cpc_h_in)
258 16 : DEALLOCATE (mixing_store%cpc_s_in)
259 : END IF
260 6971 : IF (ASSOCIATED(mixing_store%cpc_h_old)) THEN
261 30 : DO j = 1, SIZE(mixing_store%cpc_h_old, 2)
262 174 : DO k = 1, SIZE(mixing_store%cpc_h_old, 1)
263 162 : IF (ASSOCIATED(mixing_store%cpc_h_old(k, j)%r_coef)) THEN
264 102 : DEALLOCATE (mixing_store%cpc_h_old(k, j)%r_coef)
265 102 : DEALLOCATE (mixing_store%cpc_s_old(k, j)%r_coef)
266 : END IF
267 : END DO
268 : END DO
269 12 : DEALLOCATE (mixing_store%cpc_h_old)
270 12 : DEALLOCATE (mixing_store%cpc_s_old)
271 : END IF
272 6971 : IF (ASSOCIATED(mixing_store%cpc_h_in_buffer)) THEN
273 4 : DO i = 1, SIZE(mixing_store%cpc_h_in_buffer, 3)
274 20 : DO j = 1, SIZE(mixing_store%cpc_h_in_buffer, 2)
275 98 : DO k = 1, SIZE(mixing_store%cpc_h_in_buffer, 1)
276 96 : IF (ASSOCIATED(mixing_store%cpc_h_in_buffer(k, j, i)%r_coef)) THEN
277 10 : DEALLOCATE (mixing_store%cpc_h_in_buffer(k, j, i)%r_coef)
278 10 : DEALLOCATE (mixing_store%cpc_s_in_buffer(k, j, i)%r_coef)
279 : END IF
280 : END DO
281 : END DO
282 : END DO
283 2 : DEALLOCATE (mixing_store%cpc_h_in_buffer)
284 2 : DEALLOCATE (mixing_store%cpc_s_in_buffer)
285 : END IF
286 6971 : IF (ASSOCIATED(mixing_store%cpc_h_res_buffer)) THEN
287 4 : DO i = 1, SIZE(mixing_store%cpc_h_res_buffer, 3)
288 20 : DO j = 1, SIZE(mixing_store%cpc_h_res_buffer, 2)
289 98 : DO k = 1, SIZE(mixing_store%cpc_h_res_buffer, 1)
290 96 : IF (ASSOCIATED(mixing_store%cpc_h_res_buffer(k, j, i)%r_coef)) THEN
291 10 : DEALLOCATE (mixing_store%cpc_h_res_buffer(k, j, i)%r_coef)
292 10 : DEALLOCATE (mixing_store%cpc_s_res_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_res_buffer)
298 2 : DEALLOCATE (mixing_store%cpc_s_res_buffer)
299 : END IF
300 :
301 6971 : IF (ASSOCIATED(mixing_store%dcpc_h_in)) THEN
302 30 : DO i = 1, SIZE(mixing_store%dcpc_h_in, 3)
303 174 : DO j = 1, SIZE(mixing_store%dcpc_h_in, 2)
304 1266 : DO k = 1, SIZE(mixing_store%dcpc_h_in, 1)
305 1248 : IF (ASSOCIATED(mixing_store%dcpc_h_in(k, j, i)%r_coef)) THEN
306 810 : DEALLOCATE (mixing_store%dcpc_h_in(k, j, i)%r_coef)
307 810 : DEALLOCATE (mixing_store%dcpc_s_in(k, j, i)%r_coef)
308 : END IF
309 : END DO
310 : END DO
311 : END DO
312 12 : DEALLOCATE (mixing_store%dcpc_h_in)
313 12 : DEALLOCATE (mixing_store%dcpc_s_in)
314 : END IF
315 6971 : IF (ASSOCIATED(mixing_store%cpc_h_lastres)) THEN
316 30 : DO j = 1, SIZE(mixing_store%cpc_h_lastres, 2)
317 174 : DO k = 1, SIZE(mixing_store%cpc_h_lastres, 1)
318 162 : IF (ASSOCIATED(mixing_store%cpc_h_lastres(k, j)%r_coef)) THEN
319 102 : DEALLOCATE (mixing_store%cpc_h_lastres(k, j)%r_coef)
320 102 : DEALLOCATE (mixing_store%cpc_s_lastres(k, j)%r_coef)
321 : END IF
322 : END DO
323 : END DO
324 12 : DEALLOCATE (mixing_store%cpc_h_lastres)
325 12 : DEALLOCATE (mixing_store%cpc_s_lastres)
326 : END IF
327 :
328 6971 : IF (ASSOCIATED(mixing_store%res_buffer)) THEN
329 460 : DO i = 1, SIZE(mixing_store%res_buffer, 2)
330 2540 : DO j = 1, SIZE(mixing_store%res_buffer, 1)
331 2330 : DEALLOCATE (mixing_store%res_buffer(j, i)%cc)
332 : END DO
333 : END DO
334 210 : DEALLOCATE (mixing_store%res_buffer)
335 : END IF
336 :
337 6971 : IF (ASSOCIATED(mixing_store%norm_res_buffer)) THEN
338 0 : DEALLOCATE (mixing_store%norm_res_buffer)
339 : END IF
340 :
341 6971 : IF (ASSOCIATED(mixing_store%ig_global_index)) THEN
342 0 : DEALLOCATE (mixing_store%ig_global_index)
343 : END IF
344 :
345 6971 : IF (ASSOCIATED(mixing_store%drho_buffer)) THEN
346 388 : DO i = 1, SIZE(mixing_store%drho_buffer, 2)
347 2242 : DO j = 1, SIZE(mixing_store%drho_buffer, 1)
348 2066 : DEALLOCATE (mixing_store%drho_buffer(j, i)%cc)
349 : END DO
350 : END DO
351 176 : DEALLOCATE (mixing_store%drho_buffer)
352 : END IF
353 :
354 6971 : IF (ASSOCIATED(mixing_store%last_res)) THEN
355 388 : DO i = 1, SIZE(mixing_store%last_res)
356 388 : DEALLOCATE (mixing_store%last_res(i)%cc)
357 : END DO
358 176 : DEALLOCATE (mixing_store%last_res)
359 : END IF
360 :
361 6971 : IF (ASSOCIATED(mixing_store%rhoin)) THEN
362 480 : DO i = 1, SIZE(mixing_store%rhoin)
363 480 : DEALLOCATE (mixing_store%rhoin(i)%cc)
364 : END DO
365 220 : DEALLOCATE (mixing_store%rhoin)
366 : END IF
367 :
368 6971 : IF (ASSOCIATED(mixing_store%rhoin_old)) THEN
369 388 : DO i = 1, SIZE(mixing_store%rhoin_old)
370 388 : DEALLOCATE (mixing_store%rhoin_old(i)%cc)
371 : END DO
372 176 : DEALLOCATE (mixing_store%rhoin_old)
373 : END IF
374 :
375 6971 : IF (ASSOCIATED(mixing_store%p_metric)) THEN
376 176 : DEALLOCATE (mixing_store%p_metric)
377 : END IF
378 :
379 6971 : IF (ASSOCIATED(mixing_store%weight)) THEN
380 0 : DEALLOCATE (mixing_store%weight)
381 : END IF
382 :
383 6971 : IF (ASSOCIATED(mixing_store%fmat)) THEN
384 0 : DEALLOCATE (mixing_store%fmat)
385 : END IF
386 :
387 6971 : IF (ASSOCIATED(mixing_store%acharge)) THEN
388 18 : DEALLOCATE (mixing_store%acharge)
389 : END IF
390 6971 : IF (ASSOCIATED(mixing_store%dacharge)) THEN
391 18 : DEALLOCATE (mixing_store%dacharge)
392 : END IF
393 6971 : IF (ASSOCIATED(mixing_store%dfbroy)) THEN
394 18 : DEALLOCATE (mixing_store%dfbroy)
395 : END IF
396 6971 : IF (ASSOCIATED(mixing_store%ubroy)) THEN
397 18 : DEALLOCATE (mixing_store%ubroy)
398 : END IF
399 6971 : IF (ASSOCIATED(mixing_store%abroy)) THEN
400 18 : DEALLOCATE (mixing_store%abroy)
401 : END IF
402 6971 : IF (ASSOCIATED(mixing_store%wbroy)) THEN
403 18 : DEALLOCATE (mixing_store%wbroy)
404 : END IF
405 6971 : IF (ASSOCIATED(mixing_store%atlist)) THEN
406 18 : DEALLOCATE (mixing_store%atlist)
407 : END IF
408 :
409 6971 : IF (ASSOCIATED(mixing_store%delta_res)) THEN
410 0 : DO i = 1, SIZE(mixing_store%delta_res, 2)
411 0 : DO j = 1, SIZE(mixing_store%delta_res, 1)
412 0 : DEALLOCATE (mixing_store%delta_res(j, i)%cc)
413 : END DO
414 : END DO
415 0 : DEALLOCATE (mixing_store%delta_res)
416 : END IF
417 :
418 6971 : IF (ASSOCIATED(mixing_store%u_vec)) THEN
419 0 : DO i = 1, SIZE(mixing_store%u_vec, 2)
420 0 : DO j = 1, SIZE(mixing_store%u_vec, 1)
421 0 : DEALLOCATE (mixing_store%u_vec(j, i)%cc)
422 : END DO
423 : END DO
424 0 : DEALLOCATE (mixing_store%u_vec)
425 : END IF
426 :
427 6971 : IF (ASSOCIATED(mixing_store%z_vec)) THEN
428 0 : DO i = 1, SIZE(mixing_store%z_vec, 2)
429 0 : DO j = 1, SIZE(mixing_store%z_vec, 1)
430 0 : DEALLOCATE (mixing_store%z_vec(j, i)%cc)
431 : END DO
432 : END DO
433 0 : DEALLOCATE (mixing_store%z_vec)
434 : END IF
435 :
436 6971 : END SUBROUTINE mixing_storage_release
437 :
438 : ! **************************************************************************************************
439 : !> \brief Create CP2K input section for the mixing of the density matrix to
440 : !> be used only with diagonalization methods, i.e. not with OT
441 : !> \param section ...
442 : !> \param ls_scf ...
443 : !> \date 20.02.2009
444 : !> \par History
445 : !> 02.2015 moved here from input_cp2k_dft.F, modified for use in LS SCF
446 : !> [Patrick Seewald]
447 : !> \author MI
448 : !> \version 1.0
449 : ! **************************************************************************************************
450 64306 : SUBROUTINE create_mixing_section(section, ls_scf)
451 :
452 : TYPE(section_type), POINTER :: section
453 : LOGICAL, INTENT(IN), OPTIONAL :: ls_scf
454 :
455 : CHARACTER(LEN=default_string_length) :: section_name
456 : INTEGER :: default_mix
457 : LOGICAL :: ls
458 : TYPE(keyword_type), POINTER :: keyword
459 :
460 64306 : CPASSERT(.NOT. ASSOCIATED(section))
461 :
462 64306 : IF (PRESENT(ls_scf)) THEN
463 19180 : IF (ls_scf) THEN
464 : ls = .TRUE.
465 : ELSE
466 : ls = .FALSE.
467 : END IF
468 : ELSE
469 : ls = .FALSE.
470 : END IF
471 :
472 : IF (ls) THEN
473 9598 : section_name = "RHO_MIXING"
474 : ELSE
475 54708 : section_name = "MIXING"
476 : END IF
477 :
478 : CALL section_create(section, __LOCATION__, &
479 : name=section_name, &
480 : description="Define type and parameters for mixing "// &
481 : "procedures to be applied to the density matrix. Normally, "// &
482 : "only one type of mixing method should be accepted. The mixing "// &
483 : "procedures activated by this section are only active for diagonalization "// &
484 : "methods and linear scaling SCF, i.e. not with minimization methods based "// &
485 : "on OT.", &
486 : n_keywords=16, &
487 : n_subsections=0, &
488 64306 : repeats=.FALSE.)
489 :
490 64306 : NULLIFY (keyword)
491 :
492 : CALL keyword_create(keyword, __LOCATION__, &
493 : name="_SECTION_PARAMETERS_", &
494 : description="Controls the activation of the mixing procedure", &
495 : usage="&MIXING ON", &
496 : default_l_val=.TRUE., &
497 64306 : lone_keyword_l_val=.TRUE.)
498 64306 : CALL section_add_keyword(section, keyword)
499 64306 : CALL keyword_release(keyword)
500 :
501 64306 : IF (.NOT. ls) THEN
502 54708 : default_mix = direct_p_mix
503 : ELSE
504 9598 : default_mix = broy_mix
505 : END IF
506 :
507 : CALL keyword_create(keyword, __LOCATION__, &
508 : name="METHOD", &
509 : description="Mixing method to be applied", &
510 : repeats=.FALSE., &
511 : usage="METHOD KERKER_MIXING", &
512 : default_i_val=default_mix, &
513 : enum_c_vals=s2a("NONE", &
514 : "DIRECT_P_MIXING", &
515 : "KERKER_MIXING", &
516 : "PULAY_MIXING", &
517 : "BROYDEN_MIXING", &
518 : "MULTISECANT_MIXING"), &
519 : enum_i_vals=[no_mix, direct_p_mix, kerker_mix, pulay_mix, broy_mix, &
520 : multisec_mix], &
521 : enum_desc=s2a("No mixing is applied", &
522 : "Direct mixing of new and old density matrices", &
523 : "Mixing of the potential in reciprocal space using the Kerker damping", &
524 : "Pulay mixing", "Broyden mixing", &
525 64306 : "Multisecant scheme for mixing"))
526 :
527 64306 : CALL section_add_keyword(section, keyword)
528 64306 : CALL keyword_release(keyword)
529 :
530 : CALL keyword_create(keyword, __LOCATION__, &
531 : name="ALPHA", &
532 : description="Fraction of new density to be included", &
533 : repeats=.FALSE., &
534 : n_var=1, &
535 : type_of_var=real_t, &
536 : default_r_val=0.4_dp, &
537 64306 : usage="ALPHA 0.2")
538 64306 : CALL section_add_keyword(section, keyword)
539 64306 : CALL keyword_release(keyword)
540 :
541 : CALL keyword_create(keyword, __LOCATION__, &
542 : name="ALPHA_MAG", &
543 : description="Fraction of new magnetization density to be included "// &
544 : "(for spin-polarized calculations, ispin=2 channel after rho_total/m transform). "// &
545 : "A negative value (default) means: use the same value as ALPHA. "// &
546 : "For magnetic transition-metal systems, a larger value (e.g. 0.8-1.6) "// &
547 : "than ALPHA often improves convergence.", &
548 : repeats=.FALSE., &
549 : n_var=1, &
550 : type_of_var=real_t, &
551 : default_r_val=-1.0_dp, &
552 64306 : usage="ALPHA_MAG 0.8")
553 64306 : CALL section_add_keyword(section, keyword)
554 64306 : CALL keyword_release(keyword)
555 :
556 : CALL keyword_create(keyword, __LOCATION__, &
557 : name="BETA", &
558 : description="Denominator parameter in Kerker damping "// &
559 : "introduced to suppress charge sloshing: "// &
560 : "rho_mix(g) = rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))", &
561 : repeats=.FALSE., &
562 : n_var=1, &
563 : type_of_var=real_t, &
564 : default_r_val=0.5_dp, &
565 : unit_str="bohr^-1", &
566 64306 : usage="BETA 1.5")
567 64306 : CALL section_add_keyword(section, keyword)
568 64306 : CALL keyword_release(keyword)
569 :
570 : CALL keyword_create(keyword, __LOCATION__, &
571 : name="BETA_MAG", &
572 : description="Kerker damping parameter for the magnetization channel "// &
573 : "(for spin-polarized calculations). A negative value (default) means: "// &
574 : "use the same value as BETA. Set to 0.0 to disable Kerker screening "// &
575 : "on the magnetization density, which avoids suppression of long-range "// &
576 : "magnetic order formation in transition-metal systems.", &
577 : repeats=.FALSE., &
578 : n_var=1, &
579 : type_of_var=real_t, &
580 : default_r_val=-1.0_dp, &
581 : unit_str="bohr^-1", &
582 64306 : usage="BETA_MAG 0.0")
583 64306 : CALL section_add_keyword(section, keyword)
584 64306 : CALL keyword_release(keyword)
585 :
586 : CALL keyword_create(keyword, __LOCATION__, &
587 : name="PULAY_ALPHA", &
588 : description="Fraction of new density to be added to the Pulay expansion", &
589 : repeats=.FALSE., &
590 : n_var=1, &
591 : type_of_var=real_t, &
592 : default_r_val=0.0_dp, &
593 64306 : usage="PULAY_ALPHA 0.2")
594 64306 : CALL section_add_keyword(section, keyword)
595 64306 : CALL keyword_release(keyword)
596 :
597 : CALL keyword_create(keyword, __LOCATION__, &
598 : name="PULAY_BETA", &
599 : description="Fraction of residual contribution to be added to Pulay expansion", &
600 : repeats=.FALSE., &
601 : n_var=1, &
602 : type_of_var=real_t, &
603 : default_r_val=1.0_dp, &
604 64306 : usage="PULAY_BETA 0.2")
605 64306 : CALL section_add_keyword(section, keyword)
606 64306 : CALL keyword_release(keyword)
607 :
608 : CALL keyword_create(keyword, __LOCATION__, name="NMIXING", &
609 : description="Minimal number of density mixing (should be greater than 0), "// &
610 : "before starting DIIS", &
611 64306 : usage="NMIXING 1", default_i_val=2)
612 64306 : CALL section_add_keyword(section, keyword)
613 64306 : CALL keyword_release(keyword)
614 :
615 : CALL keyword_create(keyword, __LOCATION__, name="NBUFFER", &
616 : variants=s2a("NPULAY", "NBROYDEN", "NMULTISECANT"), &
617 : description="Number of previous steps stored for the actual mixing scheme", &
618 64306 : usage="NBUFFER 2", default_i_val=4)
619 64306 : CALL section_add_keyword(section, keyword)
620 64306 : CALL keyword_release(keyword)
621 :
622 : CALL keyword_create(keyword, __LOCATION__, &
623 : name="BROY_W0", &
624 : description=" w0 parameter used in Broyden mixing", &
625 : repeats=.FALSE., &
626 : n_var=1, &
627 : type_of_var=real_t, &
628 : default_r_val=0.01_dp, &
629 64306 : usage="BROY_W0 0.03")
630 64306 : CALL section_add_keyword(section, keyword)
631 64306 : CALL keyword_release(keyword)
632 :
633 : CALL keyword_create(keyword, __LOCATION__, &
634 : name="BROY_WREF", &
635 : description="", &
636 : repeats=.FALSE., &
637 : n_var=1, &
638 : type_of_var=real_t, &
639 : default_r_val=100.0_dp, &
640 64306 : usage="BROY_WREF 0.2")
641 64306 : CALL section_add_keyword(section, keyword)
642 64306 : CALL keyword_release(keyword)
643 :
644 : CALL keyword_create(keyword, __LOCATION__, &
645 : name="BROY_WMAX", &
646 : description="", &
647 : repeats=.FALSE., &
648 : n_var=1, &
649 : type_of_var=real_t, &
650 : default_r_val=30.0_dp, &
651 64306 : usage="BROY_WMAX 10.0")
652 64306 : CALL section_add_keyword(section, keyword)
653 64306 : CALL keyword_release(keyword)
654 :
655 : CALL keyword_create(keyword, __LOCATION__, &
656 : name="REGULARIZATION", &
657 : description="Regularization parameter to stabilize "// &
658 : "the inversion of the residual matrix {Yn^t Yn} in the "// &
659 : "multisecant mixing scheme (noise)", &
660 : repeats=.FALSE., &
661 : n_var=1, &
662 : type_of_var=real_t, &
663 : default_r_val=0.00001_dp, &
664 64306 : usage="REGULARIZATION 0.000001")
665 64306 : CALL section_add_keyword(section, keyword)
666 64306 : CALL keyword_release(keyword)
667 :
668 : CALL keyword_create(keyword, __LOCATION__, &
669 : name="MAX_STEP", &
670 : description="Upper bound for the magnitude of the "// &
671 : "unpredicted step size in the update by the "// &
672 : "multisecant mixing scheme", &
673 : repeats=.FALSE., &
674 : n_var=1, &
675 : type_of_var=real_t, &
676 : default_r_val=0.1_dp, &
677 64306 : usage="MAX_STEP .2")
678 64306 : CALL section_add_keyword(section, keyword)
679 64306 : CALL keyword_release(keyword)
680 :
681 : CALL keyword_create(keyword, __LOCATION__, &
682 : name="R_FACTOR", &
683 : description="Control factor for the magnitude of the "// &
684 : "unpredicted step size in the update by the "// &
685 : "multisecant mixing scheme", &
686 : repeats=.FALSE., &
687 : n_var=1, &
688 : type_of_var=real_t, &
689 : default_r_val=0.05_dp, &
690 64306 : usage="R_FACTOR .12")
691 64306 : CALL section_add_keyword(section, keyword)
692 64306 : CALL keyword_release(keyword)
693 :
694 : CALL keyword_create(keyword, __LOCATION__, name="NSKIP", &
695 : variants=["NSKIP_MIXING"], &
696 : description="Number of initial iteration for which the mixing is skipped", &
697 128612 : usage="NSKIP 10", default_i_val=0)
698 64306 : CALL section_add_keyword(section, keyword)
699 64306 : CALL keyword_release(keyword)
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="N_SIMPLE_MIX", &
702 : variants=["NSIMPLEMIX"], &
703 : description="Number of kerker damping iterations before starting other mixing procedures", &
704 128612 : usage="NSIMPLEMIX", default_i_val=0)
705 64306 : CALL section_add_keyword(section, keyword)
706 64306 : CALL keyword_release(keyword)
707 :
708 : CALL keyword_create(keyword, __LOCATION__, name="MAX_GVEC_EXP", &
709 : description="Restricts the G-space mixing to lower part of G-vector spectrum,"// &
710 : " up to a G0, by assigning the exponent of the Gaussian that can be "// &
711 : "represented by vectors smaller than G0 within a certain accuracy. ", &
712 : repeats=.FALSE., &
713 : n_var=1, &
714 : type_of_var=real_t, &
715 : default_r_val=-1._dp, &
716 64306 : usage="MAX_GVEC_EXP 3.")
717 64306 : CALL section_add_keyword(section, keyword)
718 64306 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="GMIX_P", &
721 : description="Activate the mixing of the density matrix, using the same"// &
722 : " mixing coefficient applied for the g-space mixing.", &
723 : repeats=.FALSE., &
724 : lone_keyword_l_val=.TRUE., &
725 : default_l_val=.FALSE., &
726 64306 : usage="GMIX_P")
727 64306 : CALL section_add_keyword(section, keyword)
728 64306 : CALL keyword_release(keyword)
729 :
730 64306 : END SUBROUTINE create_mixing_section
731 :
732 0 : END MODULE qs_density_mixing_types
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