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 types of preconditioners
10 : !> \par History
11 : !> Separate types from construction and application
12 : !> \author Joost VandeVondele (09.2002)
13 : ! **************************************************************************************************
14 : MODULE preconditioner_types
15 : USE cp_blacs_env, ONLY: cp_blacs_env_release,&
16 : cp_blacs_env_type
17 : USE cp_cfm_types, ONLY: cp_cfm_release,&
18 : cp_cfm_type
19 : USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,&
20 : dbcsr_p_type,&
21 : dbcsr_release_p,&
22 : dbcsr_type
23 : USE cp_fm_types, ONLY: cp_fm_release,&
24 : cp_fm_type
25 : USE input_constants, ONLY: cholesky_reduce,&
26 : ot_lattice_fft_off,&
27 : ot_low_rank_base_overlap,&
28 : ot_precond_solver_default
29 : USE kinds, ONLY: dp
30 : USE message_passing, ONLY: mp_para_env_release,&
31 : mp_para_env_type
32 : #include "./base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 :
36 : PRIVATE
37 :
38 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'preconditioner_types'
39 :
40 : PUBLIC :: preconditioner_type, preconditioner_p_type
41 : PUBLIC :: lattice_rhs_distribution_type
42 : PUBLIC :: init_preconditioner
43 : PUBLIC :: preconditioner_in_use
44 : PUBLIC :: destroy_preconditioner
45 : PUBLIC :: release_lattice_rhs_distribution
46 :
47 : ! **************************************************************************************************
48 : TYPE lattice_rhs_distribution_type
49 : INTEGER :: nrow_global = 0, ncol_global = 0
50 : INTEGER :: nrow_local = 0, ncol_local = 0, num_pe = 0
51 : INTEGER, ALLOCATABLE, DIMENSION(:) :: global_columns
52 : INTEGER, ALLOCATABLE, DIMENSION(:) :: local_rows, local_columns
53 : INTEGER, ALLOCATABLE, DIMENSION(:) :: send_counts, send_displacements
54 : INTEGER, ALLOCATABLE, DIMENSION(:) :: recv_counts, recv_displacements
55 : INTEGER, ALLOCATABLE, DIMENSION(:) :: send_local_rows, send_local_columns
56 : INTEGER, ALLOCATABLE, DIMENSION(:) :: recv_global_rows, recv_global_columns
57 : END TYPE lattice_rhs_distribution_type
58 :
59 : ! **************************************************************************************************
60 : TYPE preconditioner_type
61 : ! PRIVATE
62 : TYPE(dbcsr_type), POINTER :: sparse_matrix => NULL()
63 : TYPE(cp_fm_type), POINTER :: fm => NULL()
64 : TYPE(cp_cfm_type), POINTER :: complex_fm => NULL()
65 : TYPE(cp_cfm_type), POINTER :: occ_rotation_complex => NULL()
66 : LOGICAL :: owns_complex_fm = .TRUE.
67 : TYPE(cp_fm_type), POINTER :: base_fm => NULL()
68 : TYPE(dbcsr_type), POINTER :: dbcsr_matrix => NULL()
69 : TYPE(dbcsr_type), POINTER :: base_dbcsr_matrix => NULL()
70 : TYPE(dbcsr_type), POINTER :: occ_rotation_dbcsr => NULL()
71 : TYPE(dbcsr_type), POINTER :: max_ev_vector => NULL()
72 : TYPE(dbcsr_type), POINTER :: min_ev_vector => NULL()
73 : TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: inverse_history => NULL()
74 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
75 : TYPE(cp_blacs_env_type), POINTER :: ctxt => NULL()
76 : TYPE(cp_fm_type), POINTER :: occ_rotation => NULL()
77 : INTEGER :: in_use = -1, solver = -1, ihistory = -1, cholesky_use = -1
78 : REAL(KIND=dp), DIMENSION(:), POINTER :: occ_evals => NULL(), full_evals => NULL()
79 : REAL(KIND=dp) :: energy_gap = -1.0_dp
80 : REAL(KIND=dp) :: condition_num = -1.0_dp
81 : INTEGER :: polynomial_degree = 8
82 : REAL(KIND=dp) :: polynomial_min = -1.0_dp, polynomial_max = -1.0_dp
83 : INTEGER :: spectral_rank = 0
84 : INTEGER :: spectral_max_rank = 48
85 : REAL(KIND=dp) :: spectral_reference = 0.0_dp, spectral_window = 1.0_dp, &
86 : spectral_base_scale = 1.0_dp
87 : INTEGER :: low_rank_base = ot_low_rank_base_overlap
88 : INTEGER :: lattice_fft_mode = ot_lattice_fft_off
89 : LOGICAL :: lattice_fft_active = .FALSE.
90 : INTEGER, DIMENSION(3) :: lattice_dims = [1, 1, 1]
91 : INTEGER :: lattice_block_size = 0
92 : INTEGER :: lattice_local_cells = 0
93 : REAL(KIND=dp) :: lattice_projection_error = 0.0_dp, &
94 : lattice_corrected_projection_error = 0.0_dp, &
95 : lattice_cost_ratio = 0.0_dp, &
96 : lattice_storage_ratio = 0.0_dp
97 : COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: lattice_inverse_k
98 : COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: lattice_state_inverse_k
99 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: lattice_occ_vectors, lattice_occ_dual
100 : INTEGER, ALLOCATABLE, DIMENSION(:) :: lattice_local_indices
101 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: lattice_local_operator, &
102 : lattice_local_coarse_inverse
103 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: lattice_state_local_indices
104 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: lattice_state_local_operator, &
105 : lattice_state_local_coarse_inverse
106 : TYPE(lattice_rhs_distribution_type) :: lattice_rhs_distribution
107 : END TYPE preconditioner_type
108 :
109 : ! **************************************************************************************************
110 : TYPE preconditioner_p_type
111 : TYPE(preconditioner_type), POINTER :: preconditioner => NULL()
112 : END TYPE preconditioner_p_type
113 :
114 : CONTAINS
115 :
116 : ! **************************************************************************************************
117 :
118 : ! **************************************************************************************************
119 : !> \brief ...
120 : !> \param preconditioner ...
121 : !> \return ...
122 : ! **************************************************************************************************
123 444 : FUNCTION preconditioner_in_use(preconditioner)
124 : TYPE(preconditioner_type) :: preconditioner
125 : LOGICAL :: preconditioner_in_use
126 :
127 444 : preconditioner_in_use = .NOT. (preconditioner%in_use == 0)
128 444 : END FUNCTION preconditioner_in_use
129 :
130 : ! **************************************************************************************************
131 : !> \brief ...
132 : !> \param preconditioner_env ...
133 : !> \param para_env ...
134 : !> \param blacs_env ...
135 : ! **************************************************************************************************
136 7709 : SUBROUTINE init_preconditioner(preconditioner_env, para_env, blacs_env)
137 :
138 : TYPE(preconditioner_type) :: preconditioner_env
139 : TYPE(mp_para_env_type), POINTER :: para_env
140 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
141 :
142 7709 : NULLIFY (preconditioner_env%sparse_matrix)
143 7709 : NULLIFY (preconditioner_env%fm)
144 7709 : NULLIFY (preconditioner_env%complex_fm)
145 7709 : NULLIFY (preconditioner_env%occ_rotation_complex)
146 7709 : preconditioner_env%owns_complex_fm = .TRUE.
147 7709 : NULLIFY (preconditioner_env%base_fm)
148 7709 : NULLIFY (preconditioner_env%dbcsr_matrix)
149 7709 : NULLIFY (preconditioner_env%base_dbcsr_matrix)
150 7709 : NULLIFY (preconditioner_env%occ_rotation_dbcsr)
151 7709 : NULLIFY (preconditioner_env%occ_rotation)
152 7709 : NULLIFY (preconditioner_env%occ_evals)
153 7709 : NULLIFY (preconditioner_env%full_evals)
154 7709 : NULLIFY (preconditioner_env%inverse_history)
155 7709 : NULLIFY (preconditioner_env%max_ev_vector)
156 7709 : NULLIFY (preconditioner_env%min_ev_vector)
157 7709 : preconditioner_env%solver = ot_precond_solver_default
158 7709 : preconditioner_env%para_env => para_env
159 7709 : preconditioner_env%ctxt => blacs_env
160 : !inverse is used for filtering in update set it to something huge to
161 : ! avoid filtering if the information is not available
162 7709 : preconditioner_env%condition_num = -1.0_dp
163 7709 : preconditioner_env%polynomial_degree = 8
164 7709 : preconditioner_env%polynomial_min = -1.0_dp
165 7709 : preconditioner_env%polynomial_max = -1.0_dp
166 7709 : preconditioner_env%spectral_rank = 0
167 7709 : preconditioner_env%spectral_max_rank = 48
168 7709 : preconditioner_env%spectral_reference = 0.0_dp
169 7709 : preconditioner_env%spectral_window = 1.0_dp
170 7709 : preconditioner_env%spectral_base_scale = 1.0_dp
171 7709 : preconditioner_env%low_rank_base = ot_low_rank_base_overlap
172 7709 : preconditioner_env%lattice_fft_mode = ot_lattice_fft_off
173 7709 : preconditioner_env%lattice_fft_active = .FALSE.
174 30836 : preconditioner_env%lattice_dims = [1, 1, 1]
175 7709 : preconditioner_env%lattice_block_size = 0
176 7709 : preconditioner_env%lattice_local_cells = 0
177 7709 : preconditioner_env%lattice_projection_error = 0.0_dp
178 7709 : preconditioner_env%lattice_corrected_projection_error = 0.0_dp
179 7709 : preconditioner_env%lattice_cost_ratio = 0.0_dp
180 7709 : preconditioner_env%lattice_storage_ratio = 0.0_dp
181 7709 : preconditioner_env%ihistory = 0
182 :
183 7709 : CALL preconditioner_env%para_env%retain()
184 7709 : CALL preconditioner_env%ctxt%retain()
185 :
186 7709 : END SUBROUTINE init_preconditioner
187 :
188 : ! **************************************************************************************************
189 : !> \brief ...
190 : !> \param preconditioner_env ...
191 : ! **************************************************************************************************
192 7709 : SUBROUTINE destroy_preconditioner(preconditioner_env)
193 :
194 : TYPE(preconditioner_type) :: preconditioner_env
195 :
196 : CHARACTER(len=*), PARAMETER :: routineN = 'destroy_preconditioner'
197 :
198 : INTEGER :: handle, i
199 :
200 7709 : CALL timeset(routineN, handle)
201 :
202 7709 : IF (ASSOCIATED(preconditioner_env%sparse_matrix)) THEN
203 12 : CALL dbcsr_deallocate_matrix(preconditioner_env%sparse_matrix)
204 12 : NULLIFY (preconditioner_env%sparse_matrix)
205 : END IF
206 :
207 7709 : IF (ASSOCIATED(preconditioner_env%fm)) THEN
208 1736 : CALL cp_fm_release(preconditioner_env%fm)
209 1736 : DEALLOCATE (preconditioner_env%fm)
210 : NULLIFY (preconditioner_env%fm)
211 : END IF
212 7709 : IF (preconditioner_env%owns_complex_fm) THEN
213 7699 : IF (ASSOCIATED(preconditioner_env%complex_fm)) THEN
214 565 : CALL cp_cfm_release(preconditioner_env%complex_fm)
215 565 : DEALLOCATE (preconditioner_env%complex_fm)
216 : END IF
217 : END IF
218 7709 : NULLIFY (preconditioner_env%complex_fm)
219 7709 : preconditioner_env%owns_complex_fm = .TRUE.
220 7709 : IF (ASSOCIATED(preconditioner_env%occ_rotation_complex)) THEN
221 60 : CALL cp_cfm_release(preconditioner_env%occ_rotation_complex)
222 60 : DEALLOCATE (preconditioner_env%occ_rotation_complex)
223 : NULLIFY (preconditioner_env%occ_rotation_complex)
224 : END IF
225 7709 : IF (ASSOCIATED(preconditioner_env%base_fm)) THEN
226 0 : CALL cp_fm_release(preconditioner_env%base_fm)
227 0 : DEALLOCATE (preconditioner_env%base_fm)
228 : NULLIFY (preconditioner_env%base_fm)
229 : END IF
230 7709 : IF (ASSOCIATED(preconditioner_env%dbcsr_matrix)) THEN
231 4820 : CALL dbcsr_release_p(preconditioner_env%dbcsr_matrix)
232 : END IF
233 7709 : IF (ASSOCIATED(preconditioner_env%base_dbcsr_matrix)) THEN
234 4 : CALL dbcsr_release_p(preconditioner_env%base_dbcsr_matrix)
235 : END IF
236 7709 : IF (ASSOCIATED(preconditioner_env%occ_rotation_dbcsr)) THEN
237 6 : CALL dbcsr_release_p(preconditioner_env%occ_rotation_dbcsr)
238 : END IF
239 7709 : IF (ASSOCIATED(preconditioner_env%occ_rotation)) THEN
240 10 : CALL cp_fm_release(preconditioner_env%occ_rotation)
241 10 : DEALLOCATE (preconditioner_env%occ_rotation)
242 : NULLIFY (preconditioner_env%occ_rotation)
243 : END IF
244 7709 : IF (ASSOCIATED(preconditioner_env%max_ev_vector)) THEN
245 2075 : CALL dbcsr_release_p(preconditioner_env%max_ev_vector)
246 : END IF
247 7709 : IF (ASSOCIATED(preconditioner_env%min_ev_vector)) THEN
248 2075 : CALL dbcsr_release_p(preconditioner_env%min_ev_vector)
249 : END IF
250 7709 : IF (ASSOCIATED(preconditioner_env%occ_evals)) THEN
251 4053 : DEALLOCATE (preconditioner_env%occ_evals)
252 : END IF
253 7709 : IF (ASSOCIATED(preconditioner_env%full_evals)) THEN
254 4053 : DEALLOCATE (preconditioner_env%full_evals)
255 : END IF
256 7709 : IF (ALLOCATED(preconditioner_env%lattice_inverse_k)) THEN
257 12 : DEALLOCATE (preconditioner_env%lattice_inverse_k)
258 : END IF
259 7709 : IF (ALLOCATED(preconditioner_env%lattice_state_inverse_k)) THEN
260 2 : DEALLOCATE (preconditioner_env%lattice_state_inverse_k)
261 : END IF
262 7709 : IF (ALLOCATED(preconditioner_env%lattice_occ_vectors)) THEN
263 2 : DEALLOCATE (preconditioner_env%lattice_occ_vectors)
264 : END IF
265 7709 : IF (ALLOCATED(preconditioner_env%lattice_occ_dual)) THEN
266 2 : DEALLOCATE (preconditioner_env%lattice_occ_dual)
267 : END IF
268 7709 : IF (ALLOCATED(preconditioner_env%lattice_local_indices)) THEN
269 2 : DEALLOCATE (preconditioner_env%lattice_local_indices)
270 : END IF
271 7709 : IF (ALLOCATED(preconditioner_env%lattice_local_operator)) THEN
272 2 : DEALLOCATE (preconditioner_env%lattice_local_operator)
273 : END IF
274 7709 : IF (ALLOCATED(preconditioner_env%lattice_local_coarse_inverse)) THEN
275 2 : DEALLOCATE (preconditioner_env%lattice_local_coarse_inverse)
276 : END IF
277 7709 : IF (ALLOCATED(preconditioner_env%lattice_state_local_indices)) THEN
278 2 : DEALLOCATE (preconditioner_env%lattice_state_local_indices)
279 : END IF
280 7709 : IF (ALLOCATED(preconditioner_env%lattice_state_local_operator)) THEN
281 2 : DEALLOCATE (preconditioner_env%lattice_state_local_operator)
282 : END IF
283 7709 : IF (ALLOCATED(preconditioner_env%lattice_state_local_coarse_inverse)) THEN
284 2 : DEALLOCATE (preconditioner_env%lattice_state_local_coarse_inverse)
285 : END IF
286 7709 : CALL release_lattice_rhs_distribution(preconditioner_env%lattice_rhs_distribution)
287 7709 : IF (ASSOCIATED(preconditioner_env%inverse_history)) THEN
288 0 : DO i = 1, SIZE(preconditioner_env%inverse_history)
289 0 : CALL dbcsr_release_p(preconditioner_env%inverse_history(i)%matrix)
290 : END DO
291 0 : DEALLOCATE (preconditioner_env%inverse_history)
292 : END IF
293 7709 : CALL mp_para_env_release(preconditioner_env%para_env)
294 7709 : CALL cp_blacs_env_release(preconditioner_env%ctxt)
295 :
296 7709 : preconditioner_env%in_use = 0
297 7709 : preconditioner_env%cholesky_use = cholesky_reduce
298 :
299 7709 : CALL timestop(handle)
300 :
301 7709 : END SUBROUTINE destroy_preconditioner
302 :
303 : ! **************************************************************************************************
304 : !> \brief Release a cached lattice right-hand-side communication map.
305 : !> \param distribution ...
306 : ! **************************************************************************************************
307 7723 : SUBROUTINE release_lattice_rhs_distribution(distribution)
308 :
309 : TYPE(lattice_rhs_distribution_type), INTENT(INOUT) :: distribution
310 :
311 7723 : IF (ALLOCATED(distribution%global_columns)) DEALLOCATE (distribution%global_columns)
312 7723 : IF (ALLOCATED(distribution%local_rows)) DEALLOCATE (distribution%local_rows)
313 7723 : IF (ALLOCATED(distribution%local_columns)) DEALLOCATE (distribution%local_columns)
314 7723 : IF (ALLOCATED(distribution%send_counts)) DEALLOCATE (distribution%send_counts)
315 7723 : IF (ALLOCATED(distribution%send_displacements)) DEALLOCATE (distribution%send_displacements)
316 7723 : IF (ALLOCATED(distribution%recv_counts)) DEALLOCATE (distribution%recv_counts)
317 7723 : IF (ALLOCATED(distribution%recv_displacements)) DEALLOCATE (distribution%recv_displacements)
318 7723 : IF (ALLOCATED(distribution%send_local_rows)) DEALLOCATE (distribution%send_local_rows)
319 7723 : IF (ALLOCATED(distribution%send_local_columns)) DEALLOCATE (distribution%send_local_columns)
320 7723 : IF (ALLOCATED(distribution%recv_global_rows)) DEALLOCATE (distribution%recv_global_rows)
321 7723 : IF (ALLOCATED(distribution%recv_global_columns)) DEALLOCATE (distribution%recv_global_columns)
322 7723 : distribution%nrow_global = 0
323 7723 : distribution%ncol_global = 0
324 7723 : distribution%nrow_local = 0
325 7723 : distribution%ncol_local = 0
326 7723 : distribution%num_pe = 0
327 :
328 7723 : END SUBROUTINE release_lattice_rhs_distribution
329 :
330 0 : END MODULE preconditioner_types
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