Line data Source code
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 : ! **************************************************************************************************
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 : USE cp_fm_types, ONLY: cp_fm_release,&
20 : cp_fm_type
21 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
22 : section_vals_type,&
23 : section_vals_val_get
24 : USE kinds, ONLY: dp
25 : USE outer_scf_control_types, ONLY: qs_outer_scf_type
26 : USE preconditioner_types, ONLY: destroy_preconditioner,&
27 : preconditioner_p_type
28 : USE qs_block_davidson_types, ONLY: block_davidson_release,&
29 : davidson_type
30 : USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
31 : mixing_storage_create,&
32 : mixing_storage_release,&
33 : mixing_storage_type
34 : USE qs_diis_types, ONLY: qs_diis_b_release,&
35 : qs_diis_buffer_type
36 : USE qs_fb_env_types, ONLY: fb_env_has_data,&
37 : fb_env_nullify,&
38 : fb_env_obj,&
39 : fb_env_release
40 : USE qs_ot_types, ONLY: qs_ot_destroy,&
41 : qs_ot_type
42 : #include "./base/base_uses.f90"
43 :
44 : IMPLICIT NONE
45 : PRIVATE
46 :
47 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
48 :
49 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_types'
50 :
51 : INTEGER, PARAMETER, PUBLIC :: general_diag_method_nr = 1, &
52 : special_diag_method_nr = 2, &
53 : ot_diag_method_nr = 3, &
54 : block_krylov_diag_method_nr = 4, &
55 : block_davidson_diag_method_nr = 5, &
56 : ot_method_nr = 10, &
57 : filter_matrix_diag_method_nr = 20, &
58 : smeagol_method_nr = 41
59 :
60 : PUBLIC :: qs_scf_env_type
61 : PUBLIC :: scf_env_release, scf_env_create, scf_env_did_change
62 : PUBLIC :: krylov_space_type, krylov_space_create, subspace_env_type
63 : PUBLIC :: diag_subspace_env_create
64 :
65 : ! **************************************************************************************************
66 : !> \brief wrapper for temporary and cached objects used in the scf iteration
67 : !> \par History
68 : !> 02.2003 created [fawzi]
69 : !> \author fawzi
70 : ! **************************************************************************************************
71 : TYPE krylov_space_type
72 : INTEGER :: nkrylov = -1, nblock = -1, nmo_conv = -1, nmo_nc = -1, max_iter = -1
73 : LOGICAL :: always_check_conv = .FALSE.
74 : 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
75 : REAL(dp), DIMENSION(:), POINTER :: c_eval => NULL(), t_eval => NULL()
76 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: v_mat => NULL(), mo_conv => NULL(), mo_refine => NULL()
77 : TYPE(cp_fm_type), POINTER :: tmp_mat => NULL()
78 : !NOTE: the following matrices are small and could be used as standard array rather than distributed fm
79 : TYPE(cp_fm_type), POINTER :: block1_mat => NULL(), block2_mat => NULL(), block3_mat => NULL(), &
80 : block4_mat => NULL(), block5_mat => NULL()
81 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: c_vec => NULL(), chc_mat => NULL()
82 : END TYPE krylov_space_type
83 :
84 : TYPE subspace_env_type
85 : INTEGER :: max_iter = -1, mixing_method = -1
86 : REAL(dp) :: eps_diag_sub = -1.0_dp, eps_ene = -1.0_dp, eps_adapt = -1.0_dp
87 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_matrix_store => NULL()
88 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: p_matrix_mix => NULL()
89 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: chc_mat => NULL(), c_vec => NULL(), c0 => NULL()
90 : TYPE(mixing_storage_type), POINTER :: mixing_store => NULL()
91 : END TYPE subspace_env_type
92 :
93 : TYPE floating_basis_type
94 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient => NULL()
95 : END TYPE floating_basis_type
96 : ! **************************************************************************************************
97 : TYPE qs_scf_env_type
98 : TYPE(qs_outer_scf_type) :: outer_scf = qs_outer_scf_type()
99 : INTEGER :: iter_count = -1
100 : INTEGER :: cholesky_method = -1, nelectron = -1, method = -1, mixing_method = -1, nskip_mixing = -1
101 : 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
102 : CHARACTER(len=15) :: iter_method = ""
103 : COMPLEX(KIND=dp), DIMENSION(:, :, :), POINTER :: cc_buffer => NULL()
104 : LOGICAL :: print_iter_line = .FALSE., skip_mixing = .FALSE., skip_diis = .FALSE., needs_ortho = .FALSE.
105 : TYPE(mixing_storage_type), POINTER :: mixing_store => NULL()
106 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: scf_work1 => NULL(), scf_work1_red => NULL()
107 : TYPE(cp_fm_type), POINTER :: scf_work2 => NULL(), ortho => NULL(), ortho_m1 => NULL(), &
108 : s_half => NULL(), s_minus_one => NULL(), &
109 : scf_work2_red => NULL(), ortho_red => NULL(), ortho_m1_red => NULL()
110 : TYPE(krylov_space_type), POINTER :: krylov_space => NULL()
111 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: p_delta => NULL(), p_mix_new => NULL()
112 : TYPE(dbcsr_type), POINTER :: ortho_dbcsr => NULL(), buf1_dbcsr => NULL(), buf2_dbcsr => NULL()
113 : TYPE(preconditioner_p_type), DIMENSION(:), POINTER :: ot_preconditioner => NULL()
114 : TYPE(qs_ot_type), POINTER, DIMENSION(:) :: qs_ot_env => NULL()
115 : TYPE(qs_diis_buffer_type), POINTER :: scf_diis_buffer => NULL()
116 : TYPE(subspace_env_type), POINTER :: subspace_env => NULL()
117 : TYPE(davidson_type), POINTER, DIMENSION(:) :: block_davidson_env => NULL()
118 : TYPE(fb_env_obj) :: filter_matrix_env = fb_env_obj()
119 : TYPE(floating_basis_type) :: floating_basis = floating_basis_type()
120 : !> reference molecular orbitals for the maximum overlap method
121 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mom_ref_mo_coeff => NULL()
122 : !> MOM-related work matrices
123 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mom_overlap => NULL(), mom_s_mo_coeff => NULL()
124 : END TYPE qs_scf_env_type
125 :
126 : CONTAINS
127 :
128 : ! **************************************************************************************************
129 : !> \brief allocates and initialize an scf_env
130 : !> \param scf_env the scf env to initialize
131 : !> \par History
132 : !> 02.2003 created [fawzi]
133 : !> \author fawzi
134 : ! **************************************************************************************************
135 6409 : SUBROUTINE scf_env_create(scf_env)
136 : TYPE(qs_scf_env_type), INTENT(OUT) :: scf_env
137 :
138 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_create'
139 :
140 : INTEGER :: handle
141 :
142 6409 : CALL timeset(routineN, handle)
143 :
144 6409 : scf_env%iter_count = 0
145 6409 : scf_env%nelectron = 0
146 6409 : scf_env%iter_param = 0.0_dp
147 6409 : scf_env%iter_delta = 0.0_dp
148 6409 : scf_env%iter_method = ""
149 6409 : scf_env%print_iter_line = .TRUE.
150 6409 : scf_env%skip_mixing = .FALSE.
151 6409 : scf_env%skip_diis = .FALSE.
152 6409 : scf_env%needs_ortho = .FALSE.
153 6409 : scf_env%method = -1
154 6409 : scf_env%mixing_method = -1
155 6409 : scf_env%p_mix_alpha = 1.0_dp
156 6409 : scf_env%cholesky_method = -1
157 6409 : scf_env%outer_scf%iter_count = 0
158 6409 : scf_env%sum_zeff_corr = 0.0_dp
159 6409 : NULLIFY (scf_env%outer_scf%variables)
160 6409 : NULLIFY (scf_env%outer_scf%gradient)
161 6409 : NULLIFY (scf_env%outer_scf%energy)
162 6409 : NULLIFY (scf_env%outer_scf%count)
163 6409 : NULLIFY (scf_env%outer_scf%inv_jacobian)
164 6409 : scf_env%outer_scf%deallocate_jacobian = .TRUE.
165 6409 : NULLIFY (scf_env%scf_work1)
166 6409 : NULLIFY (scf_env%scf_work2)
167 6409 : NULLIFY (scf_env%scf_work1_red)
168 6409 : NULLIFY (scf_env%scf_work2_red)
169 6409 : NULLIFY (scf_env%ortho)
170 6409 : NULLIFY (scf_env%ortho_red)
171 6409 : NULLIFY (scf_env%ortho_dbcsr)
172 6409 : NULLIFY (scf_env%ortho_m1)
173 6409 : NULLIFY (scf_env%ortho_m1_red)
174 6409 : NULLIFY (scf_env%p_mix_new)
175 6409 : NULLIFY (scf_env%ot_preconditioner)
176 6409 : NULLIFY (scf_env%qs_ot_env)
177 6409 : NULLIFY (scf_env%scf_diis_buffer)
178 6409 : NULLIFY (scf_env%buf1_dbcsr)
179 6409 : NULLIFY (scf_env%buf2_dbcsr)
180 6409 : NULLIFY (scf_env%s_half)
181 6409 : NULLIFY (scf_env%p_delta)
182 6409 : NULLIFY (scf_env%s_minus_one)
183 6409 : NULLIFY (scf_env%cc_buffer)
184 6409 : NULLIFY (scf_env%mixing_store)
185 6409 : NULLIFY (scf_env%krylov_space)
186 6409 : NULLIFY (scf_env%subspace_env)
187 6409 : NULLIFY (scf_env%block_davidson_env)
188 6409 : NULLIFY (scf_env%floating_basis%gradient)
189 6409 : CALL fb_env_nullify(scf_env%filter_matrix_env)
190 6409 : NULLIFY (scf_env%mom_ref_mo_coeff)
191 6409 : NULLIFY (scf_env%mom_overlap)
192 6409 : NULLIFY (scf_env%mom_s_mo_coeff)
193 :
194 6409 : CALL timestop(handle)
195 :
196 6409 : END SUBROUTINE scf_env_create
197 :
198 : ! **************************************************************************************************
199 : !> \brief function to be called to inform the scf_env about changes
200 : !> \param scf_env the scf env to inform
201 : !> \par History
202 : !> 03.2003 created [fawzi]
203 : !> \author fawzi
204 : ! **************************************************************************************************
205 14602 : SUBROUTINE scf_env_did_change(scf_env)
206 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
207 :
208 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_did_change'
209 :
210 : INTEGER :: handle
211 :
212 14602 : CALL timeset(routineN, handle)
213 :
214 14602 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
215 1412 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
216 : END IF
217 14602 : IF (ASSOCIATED(scf_env%p_delta)) THEN
218 0 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
219 : END IF
220 14602 : CALL cp_fm_release(scf_env%mom_ref_mo_coeff)
221 :
222 14602 : CALL timestop(handle)
223 :
224 14602 : END SUBROUTINE scf_env_did_change
225 :
226 : ! **************************************************************************************************
227 : !> \brief releases an scf_env (see doc/ReferenceCounting.html)
228 : !> \param scf_env the environment to release
229 : !> \par History
230 : !> 02.2003 created [fawzi]
231 : !> \author fawzi
232 : ! **************************************************************************************************
233 6409 : SUBROUTINE scf_env_release(scf_env)
234 :
235 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
236 :
237 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_release'
238 :
239 : INTEGER :: handle, i
240 :
241 6409 : CALL timeset(routineN, handle)
242 :
243 6409 : CALL cp_fm_release(scf_env%scf_work1)
244 6409 : IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
245 0 : CALL cp_fm_release(scf_env%scf_work1_red)
246 0 : DEALLOCATE (scf_env%scf_work1_red)
247 : NULLIFY (scf_env%scf_work1_red)
248 : END IF
249 6409 : IF (ASSOCIATED(scf_env%scf_work2)) THEN
250 730 : CALL cp_fm_release(scf_env%scf_work2)
251 730 : DEALLOCATE (scf_env%scf_work2)
252 : NULLIFY (scf_env%scf_work2)
253 : END IF
254 6409 : IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
255 0 : CALL cp_fm_release(scf_env%scf_work2_red)
256 0 : DEALLOCATE (scf_env%scf_work2_red)
257 : NULLIFY (scf_env%scf_work2_red)
258 : END IF
259 6409 : IF (ASSOCIATED(scf_env%ortho)) THEN
260 730 : CALL cp_fm_release(scf_env%ortho)
261 730 : DEALLOCATE (scf_env%ortho)
262 : NULLIFY (scf_env%ortho)
263 : END IF
264 6409 : IF (ASSOCIATED(scf_env%ortho_red)) THEN
265 0 : CALL cp_fm_release(scf_env%ortho_red)
266 0 : DEALLOCATE (scf_env%ortho_red)
267 : NULLIFY (scf_env%ortho_red)
268 : END IF
269 6409 : IF (ASSOCIATED(scf_env%ortho_m1)) THEN
270 0 : CALL cp_fm_release(scf_env%ortho_m1)
271 0 : DEALLOCATE (scf_env%ortho_m1)
272 : NULLIFY (scf_env%ortho_m1)
273 : END IF
274 6409 : IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
275 0 : CALL cp_fm_release(scf_env%ortho_m1_red)
276 0 : DEALLOCATE (scf_env%ortho_m1_red)
277 : NULLIFY (scf_env%ortho_m1_red)
278 : END IF
279 6409 : IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
280 : ! we should not end up here, and give back using the pools
281 0 : CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
282 : END IF
283 6409 : IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
284 : ! we should not end up here, and give back using the pools
285 0 : CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
286 : END IF
287 6409 : IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
288 : ! we should not end up here, and give back using the pools
289 0 : CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
290 : END IF
291 6409 : IF (ASSOCIATED(scf_env%s_half)) THEN
292 8 : CALL cp_fm_release(scf_env%s_half)
293 8 : DEALLOCATE (scf_env%s_half)
294 : END IF
295 6409 : IF (ASSOCIATED(scf_env%s_minus_one)) THEN
296 0 : CALL cp_fm_release(scf_env%s_minus_one)
297 0 : DEALLOCATE (scf_env%s_minus_one)
298 : END IF
299 6409 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
300 : ! we should not end up here, and give back using the pools
301 728 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
302 : END IF
303 6409 : IF (ASSOCIATED(scf_env%p_delta)) THEN
304 : ! we should not end up here, and give back using the pools
305 0 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
306 : END IF
307 6409 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
308 4441 : DO i = 1, SIZE(scf_env%ot_preconditioner)
309 2450 : CALL destroy_preconditioner(scf_env%ot_preconditioner(i)%preconditioner)
310 4441 : DEALLOCATE (scf_env%ot_preconditioner(i)%preconditioner)
311 : END DO
312 1991 : DEALLOCATE (scf_env%ot_preconditioner)
313 : END IF
314 6409 : IF (ASSOCIATED(scf_env%qs_ot_env)) THEN
315 0 : DO i = 1, SIZE(scf_env%qs_ot_env)
316 0 : CALL qs_ot_destroy(scf_env%qs_ot_env(i))
317 : END DO
318 0 : DEALLOCATE (scf_env%qs_ot_env)
319 : END IF
320 6409 : IF (ASSOCIATED(scf_env%scf_diis_buffer)) THEN
321 3940 : CALL qs_diis_b_release(scf_env%scf_diis_buffer)
322 3940 : DEALLOCATE (scf_env%scf_diis_buffer)
323 : END IF
324 6409 : IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
325 0 : DEALLOCATE (scf_env%outer_scf%variables)
326 : END IF
327 6409 : IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
328 0 : DEALLOCATE (scf_env%outer_scf%count)
329 : END IF
330 6409 : IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
331 0 : DEALLOCATE (scf_env%outer_scf%gradient)
332 : END IF
333 6409 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
334 6 : DEALLOCATE (scf_env%outer_scf%inv_jacobian)
335 : END IF
336 6409 : IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
337 0 : DEALLOCATE (scf_env%outer_scf%energy)
338 : END IF
339 6409 : IF (ASSOCIATED(scf_env%cc_buffer)) THEN
340 0 : DEALLOCATE (scf_env%cc_buffer)
341 : END IF
342 6409 : IF (ASSOCIATED(scf_env%mixing_store)) THEN
343 6291 : CALL mixing_storage_release(scf_env%mixing_store)
344 6291 : DEALLOCATE (scf_env%mixing_store)
345 : END IF
346 6409 : IF (ASSOCIATED(scf_env%krylov_space)) THEN
347 4 : CALL krylov_space_release(scf_env%krylov_space)
348 : END IF
349 6409 : IF (ASSOCIATED(scf_env%subspace_env)) THEN
350 2 : CALL diag_subspace_env_release(scf_env%subspace_env)
351 : END IF
352 6409 : IF (ASSOCIATED(scf_env%block_davidson_env)) THEN
353 12 : CALL block_davidson_release(scf_env%block_davidson_env)
354 : END IF
355 6409 : IF (fb_env_has_data(scf_env%filter_matrix_env)) THEN
356 10 : CALL fb_env_release(scf_env%filter_matrix_env)
357 : END IF
358 6409 : IF (ASSOCIATED(scf_env%floating_basis%gradient)) THEN
359 0 : DEALLOCATE (scf_env%floating_basis%gradient)
360 : END IF
361 6409 : CALL cp_fm_release(scf_env%mom_ref_mo_coeff)
362 6409 : CALL cp_fm_release(scf_env%mom_overlap)
363 6409 : CALL cp_fm_release(scf_env%mom_s_mo_coeff)
364 :
365 6409 : CALL timestop(handle)
366 :
367 6409 : END SUBROUTINE scf_env_release
368 :
369 : ! **************************************************************************************************
370 : !> \brief creates krylov space
371 : !> \param krylov_space ...
372 : !> \param scf_section ...
373 : !> \par History
374 : !> 05.2009 created [MI]
375 : !> \author [MI]
376 : ! **************************************************************************************************
377 4 : SUBROUTINE krylov_space_create(krylov_space, scf_section)
378 :
379 : TYPE(krylov_space_type), POINTER :: krylov_space
380 : TYPE(section_vals_type), POINTER :: scf_section
381 :
382 4 : CPASSERT(.NOT. ASSOCIATED(krylov_space))
383 4 : ALLOCATE (krylov_space)
384 :
385 : NULLIFY (krylov_space%c_eval, krylov_space%t_eval)
386 : NULLIFY (krylov_space%v_mat)
387 : NULLIFY (krylov_space%mo_conv, krylov_space%mo_refine)
388 : NULLIFY (krylov_space%chc_mat, krylov_space%c_vec)
389 : NULLIFY (krylov_space%tmp_mat)
390 : NULLIFY (krylov_space%block1_mat, krylov_space%block2_mat)
391 : NULLIFY (krylov_space%block3_mat, krylov_space%block4_mat, krylov_space%block5_mat)
392 :
393 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
394 4 : i_val=krylov_space%max_iter)
395 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
396 4 : i_val=krylov_space%nkrylov)
397 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
398 4 : i_val=krylov_space%nblock)
399 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%EPS_KRYLOV", &
400 4 : r_val=krylov_space%eps_conv)
401 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%EPS_STD_DIAG", &
402 4 : r_val=krylov_space%eps_std_diag)
403 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
404 4 : r_val=krylov_space%eps_adapt)
405 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%CHECK_MOS_CONV", &
406 4 : l_val=krylov_space%always_check_conv)
407 :
408 4 : END SUBROUTINE krylov_space_create
409 :
410 : ! **************************************************************************************************
411 : !> \brief releases krylov space
412 : !> \param krylov_space ...
413 : !> \par History
414 : !> 05.2009 created [MI]
415 : !> \author [MI]
416 : ! **************************************************************************************************
417 4 : SUBROUTINE krylov_space_release(krylov_space)
418 : TYPE(krylov_space_type), POINTER :: krylov_space
419 :
420 4 : IF (ASSOCIATED(krylov_space)) THEN
421 :
422 4 : DEALLOCATE (krylov_space%c_eval)
423 4 : DEALLOCATE (krylov_space%t_eval)
424 :
425 4 : CALL cp_fm_release(krylov_space%v_mat)
426 4 : CALL cp_fm_release(krylov_space%mo_conv)
427 4 : CALL cp_fm_release(krylov_space%mo_refine)
428 4 : CALL cp_fm_release(krylov_space%chc_mat)
429 4 : CALL cp_fm_release(krylov_space%c_vec)
430 :
431 4 : IF (ASSOCIATED(krylov_space%tmp_mat)) THEN
432 4 : CALL cp_fm_release(krylov_space%tmp_mat)
433 4 : DEALLOCATE (krylov_space%tmp_mat)
434 : END IF
435 4 : IF (ASSOCIATED(krylov_space%block1_mat)) THEN
436 4 : CALL cp_fm_release(krylov_space%block1_mat)
437 4 : DEALLOCATE (krylov_space%block1_mat)
438 : END IF
439 4 : IF (ASSOCIATED(krylov_space%block2_mat)) THEN
440 4 : CALL cp_fm_release(krylov_space%block2_mat)
441 4 : DEALLOCATE (krylov_space%block2_mat)
442 : END IF
443 4 : IF (ASSOCIATED(krylov_space%block3_mat)) THEN
444 4 : CALL cp_fm_release(krylov_space%block3_mat)
445 4 : DEALLOCATE (krylov_space%block3_mat)
446 : END IF
447 4 : IF (ASSOCIATED(krylov_space%block4_mat)) THEN
448 4 : CALL cp_fm_release(krylov_space%block4_mat)
449 4 : DEALLOCATE (krylov_space%block4_mat)
450 : END IF
451 4 : IF (ASSOCIATED(krylov_space%block5_mat)) THEN
452 4 : CALL cp_fm_release(krylov_space%block5_mat)
453 4 : DEALLOCATE (krylov_space%block5_mat)
454 : END IF
455 :
456 4 : DEALLOCATE (krylov_space)
457 :
458 : NULLIFY (krylov_space)
459 : END IF
460 :
461 4 : END SUBROUTINE krylov_space_release
462 :
463 : ! **************************************************************************************************
464 : !> \brief creates subspace-rotation environment
465 : !> \param subspace_env ...
466 : !> \param scf_section ...
467 : !> \param ecut ...
468 : !> \par History
469 : !> 09.2009 created [MI]
470 : !> \author [MI]
471 : ! **************************************************************************************************
472 4 : SUBROUTINE diag_subspace_env_create(subspace_env, scf_section, ecut)
473 :
474 : TYPE(subspace_env_type), POINTER :: subspace_env
475 : TYPE(section_vals_type), POINTER :: scf_section
476 : REAL(dp), INTENT(IN) :: ecut
477 :
478 : LOGICAL :: do_mixing
479 : TYPE(section_vals_type), POINTER :: mixing_section
480 :
481 2 : CPASSERT(.NOT. ASSOCIATED(subspace_env))
482 2 : ALLOCATE (subspace_env)
483 :
484 : NULLIFY (subspace_env%p_matrix_store)
485 : NULLIFY (subspace_env%p_matrix_mix)
486 : NULLIFY (subspace_env%chc_mat)
487 : NULLIFY (subspace_env%c_vec)
488 : NULLIFY (subspace_env%c0)
489 : NULLIFY (subspace_env%mixing_store)
490 2 : NULLIFY (mixing_section)
491 :
492 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%MAX_ITER", &
493 2 : i_val=subspace_env%max_iter)
494 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_ENE", &
495 2 : r_val=subspace_env%eps_ene)
496 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_SKIP_SUB_DIAG", &
497 2 : r_val=subspace_env%eps_diag_sub)
498 : CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_ADAPT_SCF", &
499 2 : r_val=subspace_env%eps_adapt)
500 2 : subspace_env%mixing_method = 0
501 : do_mixing = .FALSE.
502 2 : mixing_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%MIXING")
503 : CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
504 2 : l_val=do_mixing)
505 2 : IF (do_mixing) THEN
506 : CALL section_vals_val_get(mixing_section, "METHOD", &
507 2 : i_val=subspace_env%mixing_method)
508 2 : IF (subspace_env%mixing_method >= direct_mixing_nr) THEN
509 8 : ALLOCATE (subspace_env%mixing_store)
510 : CALL mixing_storage_create(subspace_env%mixing_store, mixing_section, &
511 2 : subspace_env%mixing_method, ecut=ecut)
512 : END IF
513 : END IF
514 :
515 2 : END SUBROUTINE diag_subspace_env_create
516 :
517 : ! **************************************************************************************************
518 : !> \brief releases subspace-rotation environment
519 : !> \param subspace_env ...
520 : !> \par History
521 : !> 09.2009 created [MI]
522 : !> \author [MI]
523 : ! **************************************************************************************************
524 2 : SUBROUTINE diag_subspace_env_release(subspace_env)
525 : TYPE(subspace_env_type), POINTER :: subspace_env
526 :
527 2 : IF (ASSOCIATED(subspace_env)) THEN
528 :
529 2 : IF (ASSOCIATED(subspace_env%p_matrix_store)) THEN
530 :
531 : CPASSERT(.TRUE.)
532 2 : CALL dbcsr_deallocate_matrix_set(subspace_env%p_matrix_store)
533 : END IF
534 2 : CALL cp_fm_release(subspace_env%chc_mat)
535 2 : CALL cp_fm_release(subspace_env%c_vec)
536 2 : CALL cp_fm_release(subspace_env%c0)
537 :
538 2 : IF (ASSOCIATED(subspace_env%mixing_store)) THEN
539 2 : CALL mixing_storage_release(subspace_env%mixing_store)
540 2 : DEALLOCATE (subspace_env%mixing_store)
541 : END IF
542 :
543 2 : DEALLOCATE (subspace_env)
544 : END IF
545 :
546 2 : END SUBROUTINE diag_subspace_env_release
547 :
548 0 : END MODULE qs_scf_types
|
