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_scf_types
15 : USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,&
16 : dbcsr_p_type,&
17 : dbcsr_type
18 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set,&
19 : dbcsr_fm_copy_plan_type
20 : USE cp_fm_types, ONLY: cp_fm_release,&
21 : cp_fm_type
22 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
23 : section_vals_type,&
24 : section_vals_val_get
25 : USE kinds, ONLY: dp
26 : USE outer_scf_control_types, ONLY: qs_outer_scf_type
27 : USE preconditioner_types, ONLY: destroy_preconditioner,&
28 : preconditioner_p_type
29 : USE qs_block_davidson_types, ONLY: block_davidson_release,&
30 : davidson_type
31 : USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
32 : mixing_storage_create,&
33 : mixing_storage_release,&
34 : mixing_storage_type
35 : USE qs_diis_types, ONLY: qs_diis_b_release,&
36 : qs_diis_buffer_type
37 : USE qs_fb_env_types, ONLY: fb_env_has_data,&
38 : fb_env_nullify,&
39 : fb_env_obj,&
40 : fb_env_release
41 : USE qs_ot_types, ONLY: qs_ot_destroy,&
42 : qs_ot_type
43 : USE qs_scf_subspace_types, ONLY: qs_scf_subspace_buffer_release,&
44 : qs_scf_subspace_buffer_type
45 : #include "./base/base_uses.f90"
46 :
47 : IMPLICIT NONE
48 : PRIVATE
49 :
50 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
51 :
52 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_types'
53 :
54 : INTEGER, PARAMETER, PUBLIC :: general_diag_method_nr = 1, &
55 : special_diag_method_nr = 2, &
56 : ot_diag_method_nr = 3, &
57 : block_krylov_diag_method_nr = 4, &
58 : block_davidson_diag_method_nr = 5, &
59 : ot_method_nr = 10, &
60 : filter_matrix_diag_method_nr = 20, &
61 : smeagol_method_nr = 41
62 :
63 : PUBLIC :: qs_scf_env_type
64 : PUBLIC :: scf_env_release, scf_env_create, scf_env_did_change
65 : PUBLIC :: krylov_space_type, krylov_space_create, subspace_env_type
66 : PUBLIC :: diag_subspace_env_create
67 :
68 : ! **************************************************************************************************
69 : !> \brief wrapper for temporary and cached objects used in the scf iteration
70 : !> \par History
71 : !> 02.2003 created [fawzi]
72 : !> \author fawzi
73 : ! **************************************************************************************************
74 : TYPE krylov_space_type
75 : INTEGER :: nkrylov = -1, nblock = -1, nmo_conv = -1, nmo_nc = -1, max_iter = -1
76 : LOGICAL :: always_check_conv = .FALSE.
77 : REAL(dp) :: eps_std_diag = -1.0_dp, eps_conv = -1.0_dp, eps_adapt = -1.0_dp, max_res_norm = -1.0_dp, min_res_norm = -1.0_dp
78 : REAL(dp), DIMENSION(:), POINTER :: c_eval => NULL(), t_eval => NULL()
79 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: v_mat => NULL(), mo_conv => NULL(), mo_refine => NULL()
80 : TYPE(cp_fm_type), POINTER :: tmp_mat => NULL()
81 : !NOTE: the following matrices are small and could be used as standard array rather than distributed fm
82 : TYPE(cp_fm_type), POINTER :: block1_mat => NULL(), block2_mat => NULL(), block3_mat => NULL(), &
83 : block4_mat => NULL(), block5_mat => NULL()
84 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: c_vec => NULL(), chc_mat => NULL()
85 : END TYPE krylov_space_type
86 :
87 : TYPE subspace_env_type
88 : INTEGER :: max_iter = -1, mixing_method = -1
89 : REAL(dp) :: eps_diag_sub = -1.0_dp, eps_ene = -1.0_dp, eps_adapt = -1.0_dp
90 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_matrix_store => NULL()
91 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: p_matrix_mix => NULL()
92 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: chc_mat => NULL(), c_vec => NULL(), c0 => NULL()
93 : TYPE(mixing_storage_type), POINTER :: mixing_store => NULL()
94 : END TYPE subspace_env_type
95 :
96 : TYPE floating_basis_type
97 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient => NULL()
98 : END TYPE floating_basis_type
99 : ! **************************************************************************************************
100 : TYPE qs_scf_env_type
101 : TYPE(qs_outer_scf_type) :: outer_scf = qs_outer_scf_type()
102 : INTEGER :: iter_count = -1
103 : INTEGER :: cholesky_method = -1, nelectron = -1, method = -1, mixing_method = -1, nskip_mixing = -1
104 : REAL(KIND=dp) :: iter_param = -1.0_dp, iter_delta = -1.0_dp, p_mix_alpha = -1.0_dp, sum_zeff_corr = -1.0_dp
105 : ! ADIIS diagnostics: accepted-step norm and raw-map delta.
106 : REAL(KIND=dp) :: step_norm = -1.0_dp, raw_map_delta = -1.0_dp
107 : ! Occupied-space regularization used only to generate ADIIS candidates.
108 : REAL(KIND=dp) :: adiis_shift = 0.0_dp
109 : CHARACTER(len=15) :: iter_method = ""
110 : COMPLEX(KIND=dp), DIMENSION(:, :, :), POINTER :: cc_buffer => NULL()
111 : LOGICAL :: print_iter_line = .FALSE., skip_mixing = .FALSE., skip_diis = .FALSE., needs_ortho = .FALSE., &
112 : adiis_check_next = .FALSE., adiis_validated = .FALSE., &
113 : raw_map_delta_valid = .FALSE.
114 : TYPE(mixing_storage_type), POINTER :: mixing_store => NULL()
115 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: scf_work1 => NULL(), scf_work1_red => NULL()
116 : ! Gamma copy plans: overlap at index 0, KS matrices at the spin indices.
117 : TYPE(dbcsr_fm_copy_plan_type), ALLOCATABLE :: fm_copy_plan(:)
118 : TYPE(cp_fm_type), POINTER :: scf_work2 => NULL(), ortho => NULL(), ortho_m1 => NULL(), &
119 : s_half => NULL(), s_minus_one => NULL(), &
120 : scf_work2_red => NULL(), ortho_red => NULL(), ortho_m1_red => NULL()
121 : TYPE(krylov_space_type), POINTER :: krylov_space => NULL()
122 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: p_delta => NULL(), p_mix_new => NULL()
123 : TYPE(dbcsr_type), POINTER :: ortho_dbcsr => NULL(), buf1_dbcsr => NULL(), buf2_dbcsr => NULL()
124 : TYPE(preconditioner_p_type), DIMENSION(:), POINTER :: ot_preconditioner => NULL()
125 : TYPE(qs_ot_type), POINTER, DIMENSION(:) :: qs_ot_env => NULL()
126 : TYPE(qs_diis_buffer_type), POINTER :: scf_diis_buffer => NULL()
127 : TYPE(qs_scf_subspace_buffer_type), POINTER :: scf_subspace_buffer => NULL()
128 : TYPE(subspace_env_type), POINTER :: subspace_env => NULL()
129 : TYPE(davidson_type), POINTER, DIMENSION(:) :: block_davidson_env => NULL()
130 : TYPE(fb_env_obj) :: filter_matrix_env = fb_env_obj()
131 : TYPE(floating_basis_type) :: floating_basis = floating_basis_type()
132 : !> reference molecular orbitals for the maximum overlap method
133 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mom_ref_mo_coeff => NULL()
134 : !> MOM-related work matrices
135 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mom_overlap => NULL(), mom_s_mo_coeff => NULL()
136 : END TYPE qs_scf_env_type
137 :
138 : CONTAINS
139 :
140 : ! **************************************************************************************************
141 : !> \brief allocates and initialize an scf_env
142 : !> \param scf_env the scf env to initialize
143 : !> \par History
144 : !> 02.2003 created [fawzi]
145 : !> \author fawzi
146 : ! **************************************************************************************************
147 8228 : SUBROUTINE scf_env_create(scf_env)
148 : TYPE(qs_scf_env_type), INTENT(OUT) :: scf_env
149 :
150 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_create'
151 :
152 : INTEGER :: handle
153 :
154 8228 : CALL timeset(routineN, handle)
155 :
156 8228 : scf_env%iter_count = 0
157 8228 : scf_env%nelectron = 0
158 8228 : scf_env%iter_param = 0.0_dp
159 8228 : scf_env%iter_delta = 0.0_dp
160 8228 : scf_env%step_norm = 0.0_dp
161 8228 : scf_env%raw_map_delta = 0.0_dp
162 8228 : scf_env%iter_method = ""
163 8228 : scf_env%print_iter_line = .TRUE.
164 8228 : scf_env%skip_mixing = .FALSE.
165 8228 : scf_env%skip_diis = .FALSE.
166 8228 : scf_env%needs_ortho = .FALSE.
167 8228 : scf_env%adiis_check_next = .FALSE.
168 8228 : scf_env%adiis_validated = .FALSE.
169 8228 : scf_env%raw_map_delta_valid = .FALSE.
170 8228 : scf_env%adiis_shift = 0.0_dp
171 8228 : scf_env%method = -1
172 8228 : scf_env%mixing_method = -1
173 8228 : scf_env%p_mix_alpha = 1.0_dp
174 8228 : scf_env%cholesky_method = -1
175 8228 : scf_env%outer_scf%iter_count = 0
176 8228 : scf_env%sum_zeff_corr = 0.0_dp
177 8228 : NULLIFY (scf_env%outer_scf%variables)
178 8228 : NULLIFY (scf_env%outer_scf%gradient)
179 8228 : NULLIFY (scf_env%outer_scf%energy)
180 8228 : NULLIFY (scf_env%outer_scf%count)
181 8228 : NULLIFY (scf_env%outer_scf%inv_jacobian)
182 8228 : scf_env%outer_scf%deallocate_jacobian = .TRUE.
183 8228 : NULLIFY (scf_env%scf_work1)
184 8228 : NULLIFY (scf_env%scf_work2)
185 8228 : NULLIFY (scf_env%scf_work1_red)
186 8228 : NULLIFY (scf_env%scf_work2_red)
187 8228 : NULLIFY (scf_env%ortho)
188 8228 : NULLIFY (scf_env%ortho_red)
189 8228 : NULLIFY (scf_env%ortho_dbcsr)
190 8228 : NULLIFY (scf_env%ortho_m1)
191 8228 : NULLIFY (scf_env%ortho_m1_red)
192 8228 : NULLIFY (scf_env%p_mix_new)
193 8228 : NULLIFY (scf_env%ot_preconditioner)
194 8228 : NULLIFY (scf_env%qs_ot_env)
195 8228 : NULLIFY (scf_env%scf_diis_buffer)
196 8228 : NULLIFY (scf_env%scf_subspace_buffer)
197 8228 : NULLIFY (scf_env%buf1_dbcsr)
198 8228 : NULLIFY (scf_env%buf2_dbcsr)
199 8228 : NULLIFY (scf_env%s_half)
200 8228 : NULLIFY (scf_env%p_delta)
201 8228 : NULLIFY (scf_env%s_minus_one)
202 8228 : NULLIFY (scf_env%cc_buffer)
203 8228 : NULLIFY (scf_env%mixing_store)
204 8228 : NULLIFY (scf_env%krylov_space)
205 8228 : NULLIFY (scf_env%subspace_env)
206 8228 : NULLIFY (scf_env%block_davidson_env)
207 8228 : NULLIFY (scf_env%floating_basis%gradient)
208 8228 : CALL fb_env_nullify(scf_env%filter_matrix_env)
209 8228 : NULLIFY (scf_env%mom_ref_mo_coeff)
210 8228 : NULLIFY (scf_env%mom_overlap)
211 8228 : NULLIFY (scf_env%mom_s_mo_coeff)
212 :
213 8228 : CALL timestop(handle)
214 :
215 8228 : END SUBROUTINE scf_env_create
216 :
217 : ! **************************************************************************************************
218 : !> \brief function to be called to inform the scf_env about changes
219 : !> \param scf_env the scf env to inform
220 : !> \par History
221 : !> 03.2003 created [fawzi]
222 : !> \author fawzi
223 : ! **************************************************************************************************
224 20020 : SUBROUTINE scf_env_did_change(scf_env)
225 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
226 :
227 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_did_change'
228 :
229 : INTEGER :: handle
230 :
231 20020 : CALL timeset(routineN, handle)
232 :
233 25074 : IF (ALLOCATED(scf_env%fm_copy_plan)) DEALLOCATE (scf_env%fm_copy_plan)
234 20020 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
235 2064 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
236 : END IF
237 20020 : IF (ASSOCIATED(scf_env%p_delta)) THEN
238 14 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
239 : END IF
240 20020 : IF (ASSOCIATED(scf_env%scf_subspace_buffer)) THEN
241 0 : CALL qs_scf_subspace_buffer_release(scf_env%scf_subspace_buffer)
242 0 : DEALLOCATE (scf_env%scf_subspace_buffer)
243 : END IF
244 20020 : CALL cp_fm_release(scf_env%mom_ref_mo_coeff)
245 :
246 20020 : CALL timestop(handle)
247 :
248 20020 : END SUBROUTINE scf_env_did_change
249 :
250 : ! **************************************************************************************************
251 : !> \brief releases an scf_env (see doc/ReferenceCounting.html)
252 : !> \param scf_env the environment to release
253 : !> \par History
254 : !> 02.2003 created [fawzi]
255 : !> \author fawzi
256 : ! **************************************************************************************************
257 8227 : SUBROUTINE scf_env_release(scf_env)
258 :
259 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
260 :
261 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_release'
262 :
263 : INTEGER :: handle, i
264 :
265 8227 : CALL timeset(routineN, handle)
266 :
267 10727 : IF (ALLOCATED(scf_env%fm_copy_plan)) DEALLOCATE (scf_env%fm_copy_plan)
268 8227 : CALL cp_fm_release(scf_env%scf_work1)
269 8227 : IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
270 0 : CALL cp_fm_release(scf_env%scf_work1_red)
271 0 : DEALLOCATE (scf_env%scf_work1_red)
272 : NULLIFY (scf_env%scf_work1_red)
273 : END IF
274 8227 : IF (ASSOCIATED(scf_env%scf_work2)) THEN
275 784 : CALL cp_fm_release(scf_env%scf_work2)
276 784 : DEALLOCATE (scf_env%scf_work2)
277 : NULLIFY (scf_env%scf_work2)
278 : END IF
279 8227 : IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
280 0 : CALL cp_fm_release(scf_env%scf_work2_red)
281 0 : DEALLOCATE (scf_env%scf_work2_red)
282 : NULLIFY (scf_env%scf_work2_red)
283 : END IF
284 8227 : IF (ASSOCIATED(scf_env%ortho)) THEN
285 784 : CALL cp_fm_release(scf_env%ortho)
286 784 : DEALLOCATE (scf_env%ortho)
287 : NULLIFY (scf_env%ortho)
288 : END IF
289 8227 : IF (ASSOCIATED(scf_env%ortho_red)) THEN
290 0 : CALL cp_fm_release(scf_env%ortho_red)
291 0 : DEALLOCATE (scf_env%ortho_red)
292 : NULLIFY (scf_env%ortho_red)
293 : END IF
294 8227 : IF (ASSOCIATED(scf_env%ortho_m1)) THEN
295 0 : CALL cp_fm_release(scf_env%ortho_m1)
296 0 : DEALLOCATE (scf_env%ortho_m1)
297 : NULLIFY (scf_env%ortho_m1)
298 : END IF
299 8227 : IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
300 0 : CALL cp_fm_release(scf_env%ortho_m1_red)
301 0 : DEALLOCATE (scf_env%ortho_m1_red)
302 : NULLIFY (scf_env%ortho_m1_red)
303 : END IF
304 8227 : IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
305 : ! we should not end up here, and give back using the pools
306 0 : CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
307 : END IF
308 8227 : IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
309 : ! we should not end up here, and give back using the pools
310 0 : CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
311 : END IF
312 8227 : IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
313 : ! we should not end up here, and give back using the pools
314 0 : CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
315 : END IF
316 8227 : IF (ASSOCIATED(scf_env%s_half)) THEN
317 34 : CALL cp_fm_release(scf_env%s_half)
318 34 : DEALLOCATE (scf_env%s_half)
319 : END IF
320 8227 : IF (ASSOCIATED(scf_env%s_minus_one)) THEN
321 0 : CALL cp_fm_release(scf_env%s_minus_one)
322 0 : DEALLOCATE (scf_env%s_minus_one)
323 : END IF
324 8227 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
325 : ! we should not end up here, and give back using the pools
326 772 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
327 : END IF
328 8227 : IF (ASSOCIATED(scf_env%p_delta)) THEN
329 : ! we should not end up here, and give back using the pools
330 10 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
331 : END IF
332 8227 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
333 5741 : DO i = 1, SIZE(scf_env%ot_preconditioner)
334 5741 : IF (ASSOCIATED(scf_env%ot_preconditioner(i)%preconditioner)) THEN
335 3189 : CALL destroy_preconditioner(scf_env%ot_preconditioner(i)%preconditioner)
336 3189 : DEALLOCATE (scf_env%ot_preconditioner(i)%preconditioner)
337 : END IF
338 : END DO
339 2483 : DEALLOCATE (scf_env%ot_preconditioner)
340 : END IF
341 8227 : IF (ASSOCIATED(scf_env%qs_ot_env)) THEN
342 0 : DO i = 1, SIZE(scf_env%qs_ot_env)
343 0 : CALL qs_ot_destroy(scf_env%qs_ot_env(i))
344 : END DO
345 0 : DEALLOCATE (scf_env%qs_ot_env)
346 : END IF
347 8227 : IF (ASSOCIATED(scf_env%scf_diis_buffer)) THEN
348 4596 : CALL qs_diis_b_release(scf_env%scf_diis_buffer)
349 4596 : DEALLOCATE (scf_env%scf_diis_buffer)
350 : END IF
351 8227 : IF (ASSOCIATED(scf_env%scf_subspace_buffer)) THEN
352 12 : CALL qs_scf_subspace_buffer_release(scf_env%scf_subspace_buffer)
353 12 : DEALLOCATE (scf_env%scf_subspace_buffer)
354 : END IF
355 8227 : IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
356 0 : DEALLOCATE (scf_env%outer_scf%variables)
357 : END IF
358 8227 : IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
359 0 : DEALLOCATE (scf_env%outer_scf%count)
360 : END IF
361 8227 : IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
362 0 : DEALLOCATE (scf_env%outer_scf%gradient)
363 : END IF
364 8227 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
365 6 : DEALLOCATE (scf_env%outer_scf%inv_jacobian)
366 : END IF
367 8227 : IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
368 0 : DEALLOCATE (scf_env%outer_scf%energy)
369 : END IF
370 8227 : IF (ASSOCIATED(scf_env%cc_buffer)) THEN
371 0 : DEALLOCATE (scf_env%cc_buffer)
372 : END IF
373 8227 : IF (ASSOCIATED(scf_env%mixing_store)) THEN
374 8081 : CALL mixing_storage_release(scf_env%mixing_store)
375 8081 : DEALLOCATE (scf_env%mixing_store)
376 : END IF
377 8227 : IF (ASSOCIATED(scf_env%krylov_space)) THEN
378 6 : CALL krylov_space_release(scf_env%krylov_space)
379 : END IF
380 8227 : IF (ASSOCIATED(scf_env%subspace_env)) THEN
381 2 : CALL diag_subspace_env_release(scf_env%subspace_env)
382 : END IF
383 8227 : IF (ASSOCIATED(scf_env%block_davidson_env)) THEN
384 38 : CALL block_davidson_release(scf_env%block_davidson_env)
385 : END IF
386 8227 : IF (fb_env_has_data(scf_env%filter_matrix_env)) THEN
387 10 : CALL fb_env_release(scf_env%filter_matrix_env)
388 : END IF
389 8227 : IF (ASSOCIATED(scf_env%floating_basis%gradient)) THEN
390 0 : DEALLOCATE (scf_env%floating_basis%gradient)
391 : END IF
392 8227 : CALL cp_fm_release(scf_env%mom_ref_mo_coeff)
393 8227 : CALL cp_fm_release(scf_env%mom_overlap)
394 8227 : CALL cp_fm_release(scf_env%mom_s_mo_coeff)
395 :
396 8227 : CALL timestop(handle)
397 :
398 8227 : END SUBROUTINE scf_env_release
399 :
400 : ! **************************************************************************************************
401 : !> \brief creates krylov space
402 : !> \param krylov_space ...
403 : !> \param scf_section ...
404 : !> \par History
405 : !> 05.2009 created [MI]
406 : !> \author [MI]
407 : ! **************************************************************************************************
408 6 : SUBROUTINE krylov_space_create(krylov_space, scf_section)
409 :
410 : TYPE(krylov_space_type), POINTER :: krylov_space
411 : TYPE(section_vals_type), POINTER :: scf_section
412 :
413 6 : CPASSERT(.NOT. ASSOCIATED(krylov_space))
414 6 : ALLOCATE (krylov_space)
415 :
416 : NULLIFY (krylov_space%c_eval, krylov_space%t_eval)
417 : NULLIFY (krylov_space%v_mat)
418 : NULLIFY (krylov_space%mo_conv, krylov_space%mo_refine)
419 : NULLIFY (krylov_space%chc_mat, krylov_space%c_vec)
420 : NULLIFY (krylov_space%tmp_mat)
421 : NULLIFY (krylov_space%block1_mat, krylov_space%block2_mat)
422 : NULLIFY (krylov_space%block3_mat, krylov_space%block4_mat, krylov_space%block5_mat)
423 :
424 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
425 6 : i_val=krylov_space%max_iter)
426 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
427 6 : i_val=krylov_space%nkrylov)
428 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
429 6 : i_val=krylov_space%nblock)
430 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%EPS_KRYLOV", &
431 6 : r_val=krylov_space%eps_conv)
432 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%EPS_STD_DIAG", &
433 6 : r_val=krylov_space%eps_std_diag)
434 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
435 6 : r_val=krylov_space%eps_adapt)
436 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%CHECK_MOS_CONV", &
437 6 : l_val=krylov_space%always_check_conv)
438 :
439 6 : END SUBROUTINE krylov_space_create
440 :
441 : ! **************************************************************************************************
442 : !> \brief releases krylov space
443 : !> \param krylov_space ...
444 : !> \par History
445 : !> 05.2009 created [MI]
446 : !> \author [MI]
447 : ! **************************************************************************************************
448 6 : SUBROUTINE krylov_space_release(krylov_space)
449 : TYPE(krylov_space_type), POINTER :: krylov_space
450 :
451 6 : IF (ASSOCIATED(krylov_space)) THEN
452 :
453 6 : DEALLOCATE (krylov_space%c_eval)
454 6 : DEALLOCATE (krylov_space%t_eval)
455 :
456 6 : CALL cp_fm_release(krylov_space%v_mat)
457 6 : CALL cp_fm_release(krylov_space%mo_conv)
458 6 : CALL cp_fm_release(krylov_space%mo_refine)
459 6 : CALL cp_fm_release(krylov_space%chc_mat)
460 6 : CALL cp_fm_release(krylov_space%c_vec)
461 :
462 6 : IF (ASSOCIATED(krylov_space%tmp_mat)) THEN
463 6 : CALL cp_fm_release(krylov_space%tmp_mat)
464 6 : DEALLOCATE (krylov_space%tmp_mat)
465 : END IF
466 6 : IF (ASSOCIATED(krylov_space%block1_mat)) THEN
467 6 : CALL cp_fm_release(krylov_space%block1_mat)
468 6 : DEALLOCATE (krylov_space%block1_mat)
469 : END IF
470 6 : IF (ASSOCIATED(krylov_space%block2_mat)) THEN
471 6 : CALL cp_fm_release(krylov_space%block2_mat)
472 6 : DEALLOCATE (krylov_space%block2_mat)
473 : END IF
474 6 : IF (ASSOCIATED(krylov_space%block3_mat)) THEN
475 6 : CALL cp_fm_release(krylov_space%block3_mat)
476 6 : DEALLOCATE (krylov_space%block3_mat)
477 : END IF
478 6 : IF (ASSOCIATED(krylov_space%block4_mat)) THEN
479 6 : CALL cp_fm_release(krylov_space%block4_mat)
480 6 : DEALLOCATE (krylov_space%block4_mat)
481 : END IF
482 6 : IF (ASSOCIATED(krylov_space%block5_mat)) THEN
483 6 : CALL cp_fm_release(krylov_space%block5_mat)
484 6 : DEALLOCATE (krylov_space%block5_mat)
485 : END IF
486 :
487 6 : DEALLOCATE (krylov_space)
488 :
489 : NULLIFY (krylov_space)
490 : END IF
491 :
492 6 : END SUBROUTINE krylov_space_release
493 :
494 : ! **************************************************************************************************
495 : !> \brief creates subspace-rotation environment
496 : !> \param subspace_env ...
497 : !> \param scf_section ...
498 : !> \param ecut ...
499 : !> \par History
500 : !> 09.2009 created [MI]
501 : !> \author [MI]
502 : ! **************************************************************************************************
503 4 : SUBROUTINE diag_subspace_env_create(subspace_env, scf_section, ecut)
504 :
505 : TYPE(subspace_env_type), POINTER :: subspace_env
506 : TYPE(section_vals_type), POINTER :: scf_section
507 : REAL(dp), INTENT(IN) :: ecut
508 :
509 : LOGICAL :: do_mixing
510 : TYPE(section_vals_type), POINTER :: mixing_section
511 :
512 2 : CPASSERT(.NOT. ASSOCIATED(subspace_env))
513 2 : ALLOCATE (subspace_env)
514 :
515 : NULLIFY (subspace_env%p_matrix_store)
516 : NULLIFY (subspace_env%p_matrix_mix)
517 : NULLIFY (subspace_env%chc_mat)
518 : NULLIFY (subspace_env%c_vec)
519 : NULLIFY (subspace_env%c0)
520 : NULLIFY (subspace_env%mixing_store)
521 2 : NULLIFY (mixing_section)
522 :
523 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%MAX_ITER", &
524 2 : i_val=subspace_env%max_iter)
525 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_ENE", &
526 2 : r_val=subspace_env%eps_ene)
527 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_SKIP_SUB_DIAG", &
528 2 : r_val=subspace_env%eps_diag_sub)
529 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_ADAPT_SCF", &
530 2 : r_val=subspace_env%eps_adapt)
531 2 : subspace_env%mixing_method = 0
532 : do_mixing = .FALSE.
533 2 : mixing_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%MIXING")
534 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
535 2 : l_val=do_mixing)
536 2 : IF (do_mixing) THEN
537 : CALL section_vals_val_get(mixing_section, "METHOD", &
538 2 : i_val=subspace_env%mixing_method)
539 2 : IF (subspace_env%mixing_method >= direct_mixing_nr) THEN
540 8 : ALLOCATE (subspace_env%mixing_store)
541 : CALL mixing_storage_create(subspace_env%mixing_store, mixing_section, &
542 2 : subspace_env%mixing_method, ecut=ecut)
543 : END IF
544 : END IF
545 :
546 2 : END SUBROUTINE diag_subspace_env_create
547 :
548 : ! **************************************************************************************************
549 : !> \brief releases subspace-rotation environment
550 : !> \param subspace_env ...
551 : !> \par History
552 : !> 09.2009 created [MI]
553 : !> \author [MI]
554 : ! **************************************************************************************************
555 2 : SUBROUTINE diag_subspace_env_release(subspace_env)
556 : TYPE(subspace_env_type), POINTER :: subspace_env
557 :
558 2 : IF (ASSOCIATED(subspace_env)) THEN
559 :
560 2 : IF (ASSOCIATED(subspace_env%p_matrix_store)) THEN
561 :
562 : CPASSERT(.TRUE.)
563 2 : CALL dbcsr_deallocate_matrix_set(subspace_env%p_matrix_store)
564 : END IF
565 2 : CALL cp_fm_release(subspace_env%chc_mat)
566 2 : CALL cp_fm_release(subspace_env%c_vec)
567 2 : CALL cp_fm_release(subspace_env%c0)
568 :
569 2 : IF (ASSOCIATED(subspace_env%mixing_store)) THEN
570 2 : CALL mixing_storage_release(subspace_env%mixing_store)
571 2 : DEALLOCATE (subspace_env%mixing_store)
572 : END IF
573 :
574 2 : DEALLOCATE (subspace_env)
575 : END IF
576 :
577 2 : END SUBROUTINE diag_subspace_env_release
578 :
579 0 : END MODULE qs_scf_types
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