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qs_density_mixing_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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! **************************************************************************************************
14MODULE 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 REAL(kind=dp), DIMENSION(:), POINTER :: p_metric => null()
67 REAL(kind=dp), DIMENSION(:), POINTER :: kerker_factor => null()
68 REAL(kind=dp), DIMENSION(:), POINTER :: special_metric => null()
69 REAL(kind=dp), DIMENSION(:, :), POINTER :: weight => null()
70 REAL(kind=dp), DIMENSION(:, :), POINTER :: norm_res_buffer => null()
71 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: fmat => null(), gmat => null(), pulay_matrix => null(), smat => null()
72 !
73 INTEGER :: nat_local = -1, max_shell = -1
74 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: acharge => null()
75 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dacharge => null()
76 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dfbroy => null()
77 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: ubroy => null()
78 REAL(kind=dp), DIMENSION(:, :), POINTER :: abroy => null()
79 REAL(kind=dp), DIMENSION(:), POINTER :: wbroy => null()
80 INTEGER, DIMENSION(:), POINTER :: atlist => null()
81 !
82 TYPE(cp_1d_z_p_type), DIMENSION(:), POINTER :: last_res => null(), rhoin => null(), rhoin_old => null()
83 TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: delta_res => null(), u_vec => null(), z_vec => null()
84 TYPE(cp_1d_z_p_type), DIMENSION(:, :), POINTER :: drho_buffer => null(), rhoin_buffer => null(), res_buffer => null()
85 !
86 TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_lastres => null(), cpc_s_lastres => null()
87 TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_in => null(), cpc_s_in => null()
88 TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: cpc_h_old => null(), cpc_s_old => null()
89 TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_in_buffer => null(), cpc_s_in_buffer => null()
90 TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_res_buffer => null(), cpc_s_res_buffer => null()
91 TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: dcpc_h_in => null(), dcpc_s_in => null()
92 END TYPE mixing_storage_type
93
94CONTAINS
95
96! **************************************************************************************************
97!> \brief creates a mixing_storage
98!> \param mixing_store ...
99!> \param mixing_section ...
100!> \param mixing_method ...
101!> \param ecut ...
102!> \par History
103!> 05.2009 created [MI]
104!> \author [MI]
105! **************************************************************************************************
106 SUBROUTINE mixing_storage_create(mixing_store, mixing_section, mixing_method, ecut)
107 TYPE(mixing_storage_type), INTENT(OUT) :: mixing_store
108 TYPE(section_vals_type), POINTER :: mixing_section
109 INTEGER, INTENT(IN) :: mixing_method
110 REAL(dp), INTENT(IN) :: ecut
111
112 REAL(dp) :: alpha, eps, gcut
113
114 mixing_store%nbuffer = 0
115 mixing_store%n_simple_mix = 0
116 mixing_store%ncall = 0
117 mixing_store%ncall_p = 0
118 mixing_store%alpha = 1.0_dp
119 mixing_store%pulay_beta = 1.0_dp
120 mixing_store%beta = 1.0_dp
121 mixing_store%iter_method = "NoMix"
122 mixing_store%max_g2 = 2._dp*ecut
123 mixing_store%gmix_p = .false.
124
125 NULLIFY (mixing_store%p_metric)
126 NULLIFY (mixing_store%kerker_factor)
127 NULLIFY (mixing_store%special_metric)
128 NULLIFY (mixing_store%pulay_matrix)
129 NULLIFY (mixing_store%weight)
130 NULLIFY (mixing_store%fmat)
131 NULLIFY (mixing_store%gmat)
132 NULLIFY (mixing_store%smat)
133 NULLIFY (mixing_store%acharge)
134 NULLIFY (mixing_store%dacharge)
135 NULLIFY (mixing_store%dfbroy)
136 NULLIFY (mixing_store%ubroy)
137 NULLIFY (mixing_store%abroy)
138 NULLIFY (mixing_store%wbroy)
139 NULLIFY (mixing_store%atlist)
140 NULLIFY (mixing_store%last_res)
141 NULLIFY (mixing_store%rhoin)
142 NULLIFY (mixing_store%rhoin_old)
143 NULLIFY (mixing_store%delta_res)
144 NULLIFY (mixing_store%u_vec)
145 NULLIFY (mixing_store%z_vec)
146 NULLIFY (mixing_store%drho_buffer)
147 NULLIFY (mixing_store%rhoin_buffer)
148 NULLIFY (mixing_store%res_buffer)
149 NULLIFY (mixing_store%norm_res_buffer)
150 NULLIFY (mixing_store%ig_global_index)
151 NULLIFY (mixing_store%paw)
152 NULLIFY (mixing_store%cpc_h_in)
153 NULLIFY (mixing_store%cpc_s_in)
154 NULLIFY (mixing_store%cpc_h_old)
155 NULLIFY (mixing_store%cpc_s_old)
156 NULLIFY (mixing_store%dcpc_h_in)
157 NULLIFY (mixing_store%dcpc_s_in)
158 NULLIFY (mixing_store%cpc_h_lastres)
159 NULLIFY (mixing_store%cpc_s_lastres)
160 NULLIFY (mixing_store%cpc_h_in_buffer)
161 NULLIFY (mixing_store%cpc_s_in_buffer)
162 NULLIFY (mixing_store%cpc_h_res_buffer)
163 NULLIFY (mixing_store%cpc_s_res_buffer)
164
165 CALL section_vals_val_get(mixing_section, "ALPHA", r_val=mixing_store%alpha)
166 CALL section_vals_val_get(mixing_section, "BETA", r_val=mixing_store%beta)
167 CALL section_vals_val_get(mixing_section, "N_SIMPLE_MIX", i_val=mixing_store%n_simple_mix)
168 CALL section_vals_val_get(mixing_section, "NBUFFER", i_val=mixing_store%nbuffer)
169 CALL section_vals_val_get(mixing_section, "NSKIP", i_val=mixing_store%nskip_mixing)
170 CALL section_vals_val_get(mixing_section, "MAX_GVEC_EXP", r_val=mixing_store%max_gvec_exp)
171 CALL section_vals_val_get(mixing_section, "GMIX_P", l_val=mixing_store%gmix_p)
172
173 IF (mixing_store%max_gvec_exp > 0._dp) THEN
174 alpha = 0.25_dp/mixing_store%max_gvec_exp
175 eps = 1.e-4_dp
176 gcut = exp_radius(3, alpha, eps, 1.0_dp)
177 mixing_store%max_g2 = gcut*gcut
178 END IF
179
180 SELECT CASE (mixing_method)
181 CASE (gspace_mixing_nr)
182 mixing_store%nbuffer = 1
183 CASE (pulay_mixing_nr)
184 CALL section_vals_val_get(mixing_section, "PULAY_ALPHA", r_val=mixing_store%pulay_alpha)
185 CALL section_vals_val_get(mixing_section, "PULAY_BETA", r_val=mixing_store%pulay_beta)
186 CASE (broyden_mixing_nr)
187 CALL section_vals_val_get(mixing_section, "BROY_W0", r_val=mixing_store%broy_w0)
188 mixing_store%bconst = 20.0_dp
189 CASE (multisecant_mixing_nr)
190 CALL section_vals_val_get(mixing_section, "REGULARIZATION", r_val=mixing_store%reg_par)
191 CALL section_vals_val_get(mixing_section, "MAX_STEP", r_val=mixing_store%sigma_max)
192 CALL section_vals_val_get(mixing_section, "R_FACTOR", r_val=mixing_store%r_step)
193 END SELECT
194
195 END SUBROUTINE mixing_storage_create
196
197! **************************************************************************************************
198!> \brief releases a mixing_storage
199!> \param mixing_store ...
200!> \par History
201!> 05.2009 created [MI]
202!> \author [MI]
203! **************************************************************************************************
204 SUBROUTINE mixing_storage_release(mixing_store)
205 TYPE(mixing_storage_type), INTENT(INOUT) :: mixing_store
206
207 INTEGER :: i, j, k
208
209 IF (ASSOCIATED(mixing_store%kerker_factor)) THEN
210 DEALLOCATE (mixing_store%kerker_factor)
211 END IF
212
213 IF (ASSOCIATED(mixing_store%special_metric)) THEN
214 DEALLOCATE (mixing_store%special_metric)
215 END IF
216
217 IF (ASSOCIATED(mixing_store%pulay_matrix)) THEN
218 DEALLOCATE (mixing_store%pulay_matrix)
219 END IF
220
221 IF (ASSOCIATED(mixing_store%rhoin_buffer)) THEN
222 DO i = 1, SIZE(mixing_store%rhoin_buffer, 2)
223 DO j = 1, SIZE(mixing_store%rhoin_buffer, 1)
224 DEALLOCATE (mixing_store%rhoin_buffer(j, i)%cc)
225 END DO
226 END DO
227 DEALLOCATE (mixing_store%rhoin_buffer)
228 END IF
229
230 IF (ASSOCIATED(mixing_store%paw)) THEN
231 DEALLOCATE (mixing_store%paw)
232 END IF
233 IF (ASSOCIATED(mixing_store%cpc_h_in)) THEN
234 DO j = 1, SIZE(mixing_store%cpc_h_in, 2)
235 DO k = 1, SIZE(mixing_store%cpc_h_in, 1)
236 IF (ASSOCIATED(mixing_store%cpc_h_in(k, j)%r_coef)) THEN
237 DEALLOCATE (mixing_store%cpc_h_in(k, j)%r_coef)
238 DEALLOCATE (mixing_store%cpc_s_in(k, j)%r_coef)
239 END IF
240 END DO
241 END DO
242 DEALLOCATE (mixing_store%cpc_h_in)
243 DEALLOCATE (mixing_store%cpc_s_in)
244 END IF
245 IF (ASSOCIATED(mixing_store%cpc_h_old)) THEN
246 DO j = 1, SIZE(mixing_store%cpc_h_old, 2)
247 DO k = 1, SIZE(mixing_store%cpc_h_old, 1)
248 IF (ASSOCIATED(mixing_store%cpc_h_old(k, j)%r_coef)) THEN
249 DEALLOCATE (mixing_store%cpc_h_old(k, j)%r_coef)
250 DEALLOCATE (mixing_store%cpc_s_old(k, j)%r_coef)
251 END IF
252 END DO
253 END DO
254 DEALLOCATE (mixing_store%cpc_h_old)
255 DEALLOCATE (mixing_store%cpc_s_old)
256 END IF
257 IF (ASSOCIATED(mixing_store%cpc_h_in_buffer)) THEN
258 DO i = 1, SIZE(mixing_store%cpc_h_in_buffer, 3)
259 DO j = 1, SIZE(mixing_store%cpc_h_in_buffer, 2)
260 DO k = 1, SIZE(mixing_store%cpc_h_in_buffer, 1)
261 IF (ASSOCIATED(mixing_store%cpc_h_in_buffer(k, j, i)%r_coef)) THEN
262 DEALLOCATE (mixing_store%cpc_h_in_buffer(k, j, i)%r_coef)
263 DEALLOCATE (mixing_store%cpc_s_in_buffer(k, j, i)%r_coef)
264 END IF
265 END DO
266 END DO
267 END DO
268 DEALLOCATE (mixing_store%cpc_h_in_buffer)
269 DEALLOCATE (mixing_store%cpc_s_in_buffer)
270 END IF
271 IF (ASSOCIATED(mixing_store%cpc_h_res_buffer)) THEN
272 DO i = 1, SIZE(mixing_store%cpc_h_res_buffer, 3)
273 DO j = 1, SIZE(mixing_store%cpc_h_res_buffer, 2)
274 DO k = 1, SIZE(mixing_store%cpc_h_res_buffer, 1)
275 IF (ASSOCIATED(mixing_store%cpc_h_res_buffer(k, j, i)%r_coef)) THEN
276 DEALLOCATE (mixing_store%cpc_h_res_buffer(k, j, i)%r_coef)
277 DEALLOCATE (mixing_store%cpc_s_res_buffer(k, j, i)%r_coef)
278 END IF
279 END DO
280 END DO
281 END DO
282 DEALLOCATE (mixing_store%cpc_h_res_buffer)
283 DEALLOCATE (mixing_store%cpc_s_res_buffer)
284 END IF
285
286 IF (ASSOCIATED(mixing_store%dcpc_h_in)) THEN
287 DO i = 1, SIZE(mixing_store%dcpc_h_in, 3)
288 DO j = 1, SIZE(mixing_store%dcpc_h_in, 2)
289 DO k = 1, SIZE(mixing_store%dcpc_h_in, 1)
290 IF (ASSOCIATED(mixing_store%dcpc_h_in(k, j, i)%r_coef)) THEN
291 DEALLOCATE (mixing_store%dcpc_h_in(k, j, i)%r_coef)
292 DEALLOCATE (mixing_store%dcpc_s_in(k, j, i)%r_coef)
293 END IF
294 END DO
295 END DO
296 END DO
297 DEALLOCATE (mixing_store%dcpc_h_in)
298 DEALLOCATE (mixing_store%dcpc_s_in)
299 END IF
300 IF (ASSOCIATED(mixing_store%cpc_h_lastres)) THEN
301 DO j = 1, SIZE(mixing_store%cpc_h_lastres, 2)
302 DO k = 1, SIZE(mixing_store%cpc_h_lastres, 1)
303 IF (ASSOCIATED(mixing_store%cpc_h_lastres(k, j)%r_coef)) THEN
304 DEALLOCATE (mixing_store%cpc_h_lastres(k, j)%r_coef)
305 DEALLOCATE (mixing_store%cpc_s_lastres(k, j)%r_coef)
306 END IF
307 END DO
308 END DO
309 DEALLOCATE (mixing_store%cpc_h_lastres)
310 DEALLOCATE (mixing_store%cpc_s_lastres)
311 END IF
312
313 IF (ASSOCIATED(mixing_store%res_buffer)) THEN
314 DO i = 1, SIZE(mixing_store%res_buffer, 2)
315 DO j = 1, SIZE(mixing_store%res_buffer, 1)
316 DEALLOCATE (mixing_store%res_buffer(j, i)%cc)
317 END DO
318 END DO
319 DEALLOCATE (mixing_store%res_buffer)
320 END IF
321
322 IF (ASSOCIATED(mixing_store%norm_res_buffer)) THEN
323 DEALLOCATE (mixing_store%norm_res_buffer)
324 END IF
325
326 IF (ASSOCIATED(mixing_store%ig_global_index)) THEN
327 DEALLOCATE (mixing_store%ig_global_index)
328 END IF
329
330 IF (ASSOCIATED(mixing_store%drho_buffer)) THEN
331 DO i = 1, SIZE(mixing_store%drho_buffer, 2)
332 DO j = 1, SIZE(mixing_store%drho_buffer, 1)
333 DEALLOCATE (mixing_store%drho_buffer(j, i)%cc)
334 END DO
335 END DO
336 DEALLOCATE (mixing_store%drho_buffer)
337 END IF
338
339 IF (ASSOCIATED(mixing_store%last_res)) THEN
340 DO i = 1, SIZE(mixing_store%last_res)
341 DEALLOCATE (mixing_store%last_res(i)%cc)
342 END DO
343 DEALLOCATE (mixing_store%last_res)
344 END IF
345
346 IF (ASSOCIATED(mixing_store%rhoin)) THEN
347 DO i = 1, SIZE(mixing_store%rhoin)
348 DEALLOCATE (mixing_store%rhoin(i)%cc)
349 END DO
350 DEALLOCATE (mixing_store%rhoin)
351 END IF
352
353 IF (ASSOCIATED(mixing_store%rhoin_old)) THEN
354 DO i = 1, SIZE(mixing_store%rhoin_old)
355 DEALLOCATE (mixing_store%rhoin_old(i)%cc)
356 END DO
357 DEALLOCATE (mixing_store%rhoin_old)
358 END IF
359
360 IF (ASSOCIATED(mixing_store%p_metric)) THEN
361 DEALLOCATE (mixing_store%p_metric)
362 END IF
363
364 IF (ASSOCIATED(mixing_store%weight)) THEN
365 DEALLOCATE (mixing_store%weight)
366 END IF
367
368 IF (ASSOCIATED(mixing_store%fmat)) THEN
369 DEALLOCATE (mixing_store%fmat)
370 END IF
371
372 IF (ASSOCIATED(mixing_store%acharge)) THEN
373 DEALLOCATE (mixing_store%acharge)
374 END IF
375 IF (ASSOCIATED(mixing_store%dacharge)) THEN
376 DEALLOCATE (mixing_store%dacharge)
377 END IF
378 IF (ASSOCIATED(mixing_store%dfbroy)) THEN
379 DEALLOCATE (mixing_store%dfbroy)
380 END IF
381 IF (ASSOCIATED(mixing_store%ubroy)) THEN
382 DEALLOCATE (mixing_store%ubroy)
383 END IF
384 IF (ASSOCIATED(mixing_store%abroy)) THEN
385 DEALLOCATE (mixing_store%abroy)
386 END IF
387 IF (ASSOCIATED(mixing_store%wbroy)) THEN
388 DEALLOCATE (mixing_store%wbroy)
389 END IF
390 IF (ASSOCIATED(mixing_store%atlist)) THEN
391 DEALLOCATE (mixing_store%atlist)
392 END IF
393
394 IF (ASSOCIATED(mixing_store%delta_res)) THEN
395 DO i = 1, SIZE(mixing_store%delta_res, 2)
396 DO j = 1, SIZE(mixing_store%delta_res, 1)
397 DEALLOCATE (mixing_store%delta_res(j, i)%cc)
398 END DO
399 END DO
400 DEALLOCATE (mixing_store%delta_res)
401 END IF
402
403 IF (ASSOCIATED(mixing_store%u_vec)) THEN
404 DO i = 1, SIZE(mixing_store%u_vec, 2)
405 DO j = 1, SIZE(mixing_store%u_vec, 1)
406 DEALLOCATE (mixing_store%u_vec(j, i)%cc)
407 END DO
408 END DO
409 DEALLOCATE (mixing_store%u_vec)
410 END IF
411
412 IF (ASSOCIATED(mixing_store%z_vec)) THEN
413 DO i = 1, SIZE(mixing_store%z_vec, 2)
414 DO j = 1, SIZE(mixing_store%z_vec, 1)
415 DEALLOCATE (mixing_store%z_vec(j, i)%cc)
416 END DO
417 END DO
418 DEALLOCATE (mixing_store%z_vec)
419 END IF
420
421 END SUBROUTINE mixing_storage_release
422
423! **************************************************************************************************
424!> \brief Create CP2K input section for the mixing of the density matrix to
425!> be used only with diagonalization methods, i.e. not with OT
426!> \param section ...
427!> \param ls_scf ...
428!> \date 20.02.2009
429!> \par History
430!> 02.2015 moved here from input_cp2k_dft.F, modified for use in LS SCF
431!> [Patrick Seewald]
432!> \author MI
433!> \version 1.0
434! **************************************************************************************************
435 SUBROUTINE create_mixing_section(section, ls_scf)
436
437 TYPE(section_type), POINTER :: section
438 LOGICAL, INTENT(IN), OPTIONAL :: ls_scf
439
440 CHARACTER(LEN=default_string_length) :: section_name
441 INTEGER :: default_mix
442 LOGICAL :: ls
443 TYPE(keyword_type), POINTER :: keyword
444
445 cpassert(.NOT. ASSOCIATED(section))
446
447 IF (PRESENT(ls_scf)) THEN
448 IF (ls_scf) THEN
449 ls = .true.
450 ELSE
451 ls = .false.
452 END IF
453 ELSE
454 ls = .false.
455 END IF
456
457 IF (ls) THEN
458 section_name = "RHO_MIXING"
459 ELSE
460 section_name = "MIXING"
461 END IF
462
463 CALL section_create(section, __location__, &
464 name=section_name, &
465 description="Define type and parameters for mixing "// &
466 "procedures to be applied to the density matrix. Normally, "// &
467 "only one type of mixing method should be accepted. The mixing "// &
468 "procedures activated by this section are only active for diagonalization "// &
469 "methods and linear scaling SCF, i.e. not with minimization methods based "// &
470 "on OT.", &
471 n_keywords=16, &
472 n_subsections=0, &
473 repeats=.false.)
474
475 NULLIFY (keyword)
476
477 CALL keyword_create(keyword, __location__, &
478 name="_SECTION_PARAMETERS_", &
479 description="Controls the activation of the mixing procedure", &
480 usage="&MIXING ON", &
481 default_l_val=.true., &
482 lone_keyword_l_val=.true.)
483 CALL section_add_keyword(section, keyword)
484 CALL keyword_release(keyword)
485
486 IF (.NOT. ls) THEN
487 default_mix = direct_p_mix
488 ELSE
489 default_mix = broy_mix
490 END IF
491
492 CALL keyword_create(keyword, __location__, &
493 name="METHOD", &
494 description="Mixing method to be applied", &
495 repeats=.false., &
496 usage="METHOD KERKER_MIXING", &
497 default_i_val=default_mix, &
498 enum_c_vals=s2a("NONE", &
499 "DIRECT_P_MIXING", &
500 "KERKER_MIXING", &
501 "PULAY_MIXING", &
502 "BROYDEN_MIXING", &
503 "MULTISECANT_MIXING"), &
504 enum_i_vals=(/no_mix, direct_p_mix, kerker_mix, pulay_mix, broy_mix, &
505 multisec_mix/), &
506 enum_desc=s2a("No mixing is applied", &
507 "Direct mixing of new and old density matrices", &
508 "Mixing of the potential in reciprocal space using the Kerker damping", &
509 "Pulay mixing", "Broyden mixing", &
510 "Multisecant scheme for mixing"))
511
512 CALL section_add_keyword(section, keyword)
513 CALL keyword_release(keyword)
514
515 CALL keyword_create(keyword, __location__, &
516 name="ALPHA", &
517 description="Fraction of new density to be included", &
518 repeats=.false., &
519 n_var=1, &
520 type_of_var=real_t, &
521 default_r_val=0.4_dp, &
522 usage="ALPHA 0.2")
523 CALL section_add_keyword(section, keyword)
524 CALL keyword_release(keyword)
525
526 CALL keyword_create(keyword, __location__, &
527 name="BETA", &
528 description="Denominator parameter in Kerker damping "// &
529 "introduced to suppress charge sloshing: "// &
530 "rho_mix(g) = rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))", &
531 repeats=.false., &
532 n_var=1, &
533 type_of_var=real_t, &
534 default_r_val=0.5_dp, &
535 unit_str="bohr^-1", &
536 usage="BETA 1.5")
537 CALL section_add_keyword(section, keyword)
538 CALL keyword_release(keyword)
539
540 CALL keyword_create(keyword, __location__, &
541 name="PULAY_ALPHA", &
542 description="Fraction of new density to be added to the Pulay expansion", &
543 repeats=.false., &
544 n_var=1, &
545 type_of_var=real_t, &
546 default_r_val=0.0_dp, &
547 usage="PULAY_ALPHA 0.2")
548 CALL section_add_keyword(section, keyword)
549 CALL keyword_release(keyword)
550
551 CALL keyword_create(keyword, __location__, &
552 name="PULAY_BETA", &
553 description="Fraction of residual contribution to be added to Pulay expansion", &
554 repeats=.false., &
555 n_var=1, &
556 type_of_var=real_t, &
557 default_r_val=1.0_dp, &
558 usage="PULAY_BETA 0.2")
559 CALL section_add_keyword(section, keyword)
560 CALL keyword_release(keyword)
561
562 CALL keyword_create(keyword, __location__, name="NMIXING", &
563 description="Minimal number of density mixing (should be greater than 0), "// &
564 "before starting DIIS", &
565 usage="NMIXING 1", default_i_val=2)
566 CALL section_add_keyword(section, keyword)
567 CALL keyword_release(keyword)
568
569 CALL keyword_create(keyword, __location__, name="NBUFFER", &
570 variants=s2a("NPULAY", "NBROYDEN", "NMULTISECANT"), &
571 description="Number of previous steps stored for the actual mixing scheme", &
572 usage="NBUFFER 2", default_i_val=4)
573 CALL section_add_keyword(section, keyword)
574 CALL keyword_release(keyword)
575
576 CALL keyword_create(keyword, __location__, &
577 name="BROY_W0", &
578 description=" w0 parameter used in Broyden mixing", &
579 repeats=.false., &
580 n_var=1, &
581 type_of_var=real_t, &
582 default_r_val=0.01_dp, &
583 usage="BROY_W0 0.03")
584 CALL section_add_keyword(section, keyword)
585 CALL keyword_release(keyword)
586
587 CALL keyword_create(keyword, __location__, &
588 name="BROY_WREF", &
589 description="", &
590 repeats=.false., &
591 n_var=1, &
592 type_of_var=real_t, &
593 default_r_val=100.0_dp, &
594 usage="BROY_WREF 0.2")
595 CALL section_add_keyword(section, keyword)
596 CALL keyword_release(keyword)
597
598 CALL keyword_create(keyword, __location__, &
599 name="BROY_WMAX", &
600 description="", &
601 repeats=.false., &
602 n_var=1, &
603 type_of_var=real_t, &
604 default_r_val=30.0_dp, &
605 usage="BROY_WMAX 10.0")
606 CALL section_add_keyword(section, keyword)
607 CALL keyword_release(keyword)
608
609 CALL keyword_create(keyword, __location__, &
610 name="REGULARIZATION", &
611 description="Regularization parameter to stabilize "// &
612 "the inversion of the residual matrix {Yn^t Yn} in the "// &
613 "multisecant mixing scheme (noise)", &
614 repeats=.false., &
615 n_var=1, &
616 type_of_var=real_t, &
617 default_r_val=0.00001_dp, &
618 usage="REGULARIZATION 0.000001")
619 CALL section_add_keyword(section, keyword)
620 CALL keyword_release(keyword)
621
622 CALL keyword_create(keyword, __location__, &
623 name="MAX_STEP", &
624 description="Upper bound for the magnitude of the "// &
625 "unpredicted step size in the update by the "// &
626 "multisecant mixing scheme", &
627 repeats=.false., &
628 n_var=1, &
629 type_of_var=real_t, &
630 default_r_val=0.1_dp, &
631 usage="MAX_STEP .2")
632 CALL section_add_keyword(section, keyword)
633 CALL keyword_release(keyword)
634
635 CALL keyword_create(keyword, __location__, &
636 name="R_FACTOR", &
637 description="Control factor for the magnitude of the "// &
638 "unpredicted step size in the update by the "// &
639 "multisecant mixing scheme", &
640 repeats=.false., &
641 n_var=1, &
642 type_of_var=real_t, &
643 default_r_val=0.05_dp, &
644 usage="R_FACTOR .12")
645 CALL section_add_keyword(section, keyword)
646 CALL keyword_release(keyword)
647
648 CALL keyword_create(keyword, __location__, name="NSKIP", &
649 variants=(/"NSKIP_MIXING"/), &
650 description="Number of initial iteration for which the mixing is skipped", &
651 usage="NSKIP 10", default_i_val=0)
652 CALL section_add_keyword(section, keyword)
653 CALL keyword_release(keyword)
654
655 CALL keyword_create(keyword, __location__, name="N_SIMPLE_MIX", &
656 variants=(/"NSIMPLEMIX"/), &
657 description="Number of kerker damping iterations before starting other mixing procedures", &
658 usage="NSIMPLEMIX", default_i_val=0)
659 CALL section_add_keyword(section, keyword)
660 CALL keyword_release(keyword)
661
662 CALL keyword_create(keyword, __location__, name="MAX_GVEC_EXP", &
663 description="Restricts the G-space mixing to lower part of G-vector spectrum,"// &
664 " up to a G0, by assigning the exponent of the Gaussian that can be "// &
665 "represented by vectors smaller than G0 within a certain accuracy. ", &
666 repeats=.false., &
667 n_var=1, &
668 type_of_var=real_t, &
669 default_r_val=-1._dp, &
670 usage="MAX_GVEC_EXP 3.")
671 CALL section_add_keyword(section, keyword)
672 CALL keyword_release(keyword)
673
674 CALL keyword_create(keyword, __location__, name="GMIX_P", &
675 description="Activate the mixing of the density matrix, using the same"// &
676 " mixing coefficient applied for the g-space mixing.", &
677 repeats=.false., &
678 lone_keyword_l_val=.true., &
679 default_l_val=.false., &
680 usage="GMIX_P")
681 CALL section_add_keyword(section, keyword)
682 CALL keyword_release(keyword)
683
684 END SUBROUTINE create_mixing_section
685
686END MODULE qs_density_mixing_types
string_utilities::s2a
Definition string_utilities.F:49
ao_util
All kind of helpful little routines.
Definition ao_util.F:14
ao_util::exp_radius
real(kind=dp) function, public exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow)
The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**...
Definition ao_util.F:96
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::broy_mix
integer, parameter, public broy_mix
Definition input_constants.F:903
input_constants::pulay_mix
integer, parameter, public pulay_mix
Definition input_constants.F:903
input_constants::direct_p_mix
integer, parameter, public direct_p_mix
Definition input_constants.F:903
input_constants::no_mix
integer, parameter, public no_mix
Definition input_constants.F:903
input_constants::kerker_mix
integer, parameter, public kerker_mix
Definition input_constants.F:903
input_constants::multisec_mix
integer, parameter, public multisec_mix
Definition input_constants.F:903
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::broyden_mixing_nr
integer, parameter, public broyden_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::mixing_storage_release
subroutine, public mixing_storage_release(mixing_store)
releases a mixing_storage
Definition qs_density_mixing_types.F:205
qs_density_mixing_types::no_mixing_nr
integer, parameter, public no_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::direct_mixing_nr
integer, parameter, public direct_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::create_mixing_section
subroutine, public create_mixing_section(section, ls_scf)
Create CP2K input section for the mixing of the density matrix to be used only with diagonalization m...
Definition qs_density_mixing_types.F:436
qs_density_mixing_types::multisecant_mixing_nr
integer, parameter, public multisecant_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::pulay_mixing_nr
integer, parameter, public pulay_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::mixing_storage_create
subroutine, public mixing_storage_create(mixing_store, mixing_section, mixing_method, ecut)
creates a mixing_storage
Definition qs_density_mixing_types.F:107
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
qs_density_mixing_types::cp_1d_z_p_type
Definition qs_density_mixing_types.F:51
qs_density_mixing_types::mixing_storage_type
Definition qs_density_mixing_types.F:55
qs_rho_atom_types::rho_atom_coeff
Definition qs_rho_atom_types.F:19