Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Main module for the PAO method
10 : !> \author Ole Schuett
11 : ! **************************************************************************************************
12 : MODULE pao_main
13 : USE bibliography, ONLY: Schuett2018,&
14 : cite_reference
15 : USE cp_dbcsr_api, ONLY: dbcsr_add,&
16 : dbcsr_copy,&
17 : dbcsr_create,&
18 : dbcsr_p_type,&
19 : dbcsr_release,&
20 : dbcsr_reserve_diag_blocks,&
21 : dbcsr_set,&
22 : dbcsr_type
23 : USE cp_external_control, ONLY: external_control
24 : USE dm_ls_scf_types, ONLY: ls_mstruct_type,&
25 : ls_scf_env_type
26 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
27 : section_vals_type
28 : USE kinds, ONLY: dp
29 : USE linesearch, ONLY: linesearch_finalize,&
30 : linesearch_init,&
31 : linesearch_reset,&
32 : linesearch_step
33 : USE machine, ONLY: m_walltime
34 : USE pao_input, ONLY: parse_pao_section
35 : USE pao_io, ONLY: pao_read_restart,&
36 : pao_write_ks_matrix_csr,&
37 : pao_write_restart,&
38 : pao_write_s_matrix_csr
39 : USE pao_methods, ONLY: &
40 : pao_add_forces, pao_build_core_hamiltonian, pao_build_diag_distribution, &
41 : pao_build_matrix_X, pao_build_orthogonalizer, pao_build_selector, pao_calc_energy, &
42 : pao_check_grad, pao_check_trace_ps, pao_guess_initial_P, pao_init_kinds, &
43 : pao_print_atom_info, pao_store_P, pao_test_convergence
44 : USE pao_ml, ONLY: pao_ml_init,&
45 : pao_ml_predict
46 : USE pao_model, ONLY: pao_model_predict
47 : USE pao_optimizer, ONLY: pao_opt_finalize,&
48 : pao_opt_init,&
49 : pao_opt_new_dir
50 : USE pao_param, ONLY: pao_calc_AB,&
51 : pao_param_finalize,&
52 : pao_param_init,&
53 : pao_param_initial_guess
54 : USE pao_types, ONLY: pao_env_type
55 : USE qs_environment_types, ONLY: get_qs_env,&
56 : qs_environment_type
57 : #include "./base/base_uses.f90"
58 :
59 : IMPLICIT NONE
60 :
61 : PRIVATE
62 :
63 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pao_main'
64 :
65 : PUBLIC :: pao_init, pao_update, pao_post_scf, pao_optimization_start, pao_optimization_end
66 :
67 : CONTAINS
68 :
69 : ! **************************************************************************************************
70 : !> \brief Initialize the PAO environment
71 : !> \param qs_env ...
72 : !> \param ls_scf_env ...
73 : ! **************************************************************************************************
74 438 : SUBROUTINE pao_init(qs_env, ls_scf_env)
75 : TYPE(qs_environment_type), POINTER :: qs_env
76 : TYPE(ls_scf_env_type), TARGET :: ls_scf_env
77 :
78 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_init'
79 :
80 : INTEGER :: handle
81 342 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
82 : TYPE(pao_env_type), POINTER :: pao
83 : TYPE(section_vals_type), POINTER :: input
84 :
85 246 : IF (.NOT. ls_scf_env%do_pao) RETURN
86 :
87 96 : CALL timeset(routineN, handle)
88 96 : CALL cite_reference(Schuett2018)
89 96 : pao => ls_scf_env%pao_env
90 96 : CALL get_qs_env(qs_env=qs_env, input=input, matrix_s=matrix_s)
91 :
92 : ! parse input
93 96 : CALL parse_pao_section(pao, input)
94 :
95 96 : CALL pao_init_kinds(pao, qs_env)
96 :
97 : ! train machine learning
98 96 : CALL pao_ml_init(pao, qs_env)
99 :
100 96 : CALL timestop(handle)
101 342 : END SUBROUTINE pao_init
102 :
103 : ! **************************************************************************************************
104 : !> \brief Start a PAO optimization run.
105 : !> \param qs_env ...
106 : !> \param ls_scf_env ...
107 : ! **************************************************************************************************
108 878 : SUBROUTINE pao_optimization_start(qs_env, ls_scf_env)
109 : TYPE(qs_environment_type), POINTER :: qs_env
110 : TYPE(ls_scf_env_type), TARGET :: ls_scf_env
111 :
112 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_optimization_start'
113 :
114 : INTEGER :: handle
115 : TYPE(ls_mstruct_type), POINTER :: ls_mstruct
116 : TYPE(pao_env_type), POINTER :: pao
117 : TYPE(section_vals_type), POINTER :: input, section
118 :
119 598 : IF (.NOT. ls_scf_env%do_pao) RETURN
120 :
121 280 : CALL timeset(routineN, handle)
122 280 : CALL get_qs_env(qs_env, input=input)
123 280 : pao => ls_scf_env%pao_env
124 280 : ls_mstruct => ls_scf_env%ls_mstruct
125 :
126 : ! reset state
127 280 : pao%step_start_time = m_walltime()
128 280 : pao%istep = 0
129 280 : pao%matrix_P_ready = .FALSE.
130 :
131 : ! ready stuff that does not depend on atom positions
132 280 : IF (.NOT. pao%constants_ready) THEN
133 96 : CALL pao_build_diag_distribution(pao, qs_env)
134 96 : CALL pao_build_orthogonalizer(pao, qs_env)
135 96 : CALL pao_build_selector(pao, qs_env)
136 96 : CALL pao_build_core_hamiltonian(pao, qs_env)
137 96 : pao%constants_ready = .TRUE.
138 : END IF
139 :
140 280 : CALL pao_param_init(pao, qs_env)
141 :
142 : ! ready PAO parameter matrix_X
143 280 : IF (.NOT. pao%matrix_X_ready) THEN
144 96 : CALL pao_build_matrix_X(pao, qs_env)
145 96 : CALL pao_print_atom_info(pao)
146 96 : IF (LEN_TRIM(pao%restart_file) > 0) THEN
147 8 : CALL pao_read_restart(pao, qs_env)
148 88 : ELSE IF (SIZE(pao%ml_training_set) > 0) THEN
149 18 : CALL pao_ml_predict(pao, qs_env)
150 70 : ELSE IF (ALLOCATED(pao%models)) THEN
151 2 : CALL pao_model_predict(pao, qs_env)
152 : ELSE
153 68 : CALL pao_param_initial_guess(pao, qs_env)
154 : END IF
155 96 : pao%matrix_X_ready = .TRUE.
156 184 : ELSE IF (SIZE(pao%ml_training_set) > 0) THEN
157 120 : CALL pao_ml_predict(pao, qs_env)
158 64 : ELSE IF (ALLOCATED(pao%models)) THEN
159 0 : CALL pao_model_predict(pao, qs_env)
160 : ELSE
161 64 : IF (pao%iw > 0) WRITE (pao%iw, *) "PAO| reusing matrix_X from previous optimization"
162 : END IF
163 :
164 : ! init line-search
165 280 : section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PAO%LINE_SEARCH")
166 280 : CALL linesearch_init(pao%linesearch, section, "PAO|")
167 :
168 : ! create some more matrices
169 280 : CALL dbcsr_copy(pao%matrix_G, pao%matrix_X)
170 280 : CALL dbcsr_set(pao%matrix_G, 0.0_dp)
171 :
172 280 : CALL dbcsr_create(ls_mstruct%matrix_A, template=pao%matrix_Y)
173 280 : CALL dbcsr_reserve_diag_blocks(ls_mstruct%matrix_A)
174 280 : CALL dbcsr_create(ls_mstruct%matrix_B, template=pao%matrix_Y)
175 280 : CALL dbcsr_reserve_diag_blocks(ls_mstruct%matrix_B)
176 :
177 : ! fill PAO transformation matrices
178 280 : CALL pao_calc_AB(pao, qs_env, ls_scf_env, gradient=.FALSE.)
179 :
180 280 : CALL timestop(handle)
181 : END SUBROUTINE pao_optimization_start
182 :
183 : ! **************************************************************************************************
184 : !> \brief Called after the SCF optimization, updates the PAO basis.
185 : !> \param qs_env ...
186 : !> \param ls_scf_env ...
187 : !> \param pao_is_done ...
188 : ! **************************************************************************************************
189 1062 : SUBROUTINE pao_update(qs_env, ls_scf_env, pao_is_done)
190 : TYPE(qs_environment_type), POINTER :: qs_env
191 : TYPE(ls_scf_env_type), TARGET :: ls_scf_env
192 : LOGICAL, INTENT(OUT) :: pao_is_done
193 :
194 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_update'
195 :
196 : INTEGER :: handle, icycle
197 : LOGICAL :: cycle_converged, do_mixing, should_stop
198 : REAL(KIND=dp) :: energy, penalty
199 : TYPE(dbcsr_type) :: matrix_X_mixing
200 : TYPE(ls_mstruct_type), POINTER :: ls_mstruct
201 : TYPE(pao_env_type), POINTER :: pao
202 :
203 816 : IF (.NOT. ls_scf_env%do_pao) THEN
204 318 : pao_is_done = .TRUE.
205 570 : RETURN
206 : END IF
207 :
208 498 : ls_mstruct => ls_scf_env%ls_mstruct
209 498 : pao => ls_scf_env%pao_env
210 :
211 498 : IF (.NOT. pao%matrix_P_ready) THEN
212 280 : CALL pao_guess_initial_P(pao, qs_env, ls_scf_env)
213 280 : pao%matrix_P_ready = .TRUE.
214 : END IF
215 :
216 498 : IF (pao%max_pao == 0) THEN
217 204 : pao_is_done = .TRUE.
218 204 : RETURN
219 : END IF
220 :
221 294 : IF (pao%need_initial_scf) THEN
222 48 : pao_is_done = .FALSE.
223 48 : pao%need_initial_scf = .FALSE.
224 48 : IF (pao%iw > 0) WRITE (pao%iw, *) "PAO| Performing initial SCF optimization."
225 48 : RETURN
226 : END IF
227 :
228 246 : CALL timeset(routineN, handle)
229 :
230 : ! perform mixing once we are well into the optimization
231 246 : do_mixing = pao%mixing /= 1.0_dp .AND. pao%istep > 1
232 : IF (do_mixing) THEN
233 128 : CALL dbcsr_copy(matrix_X_mixing, pao%matrix_X)
234 : END IF
235 :
236 246 : cycle_converged = .FALSE.
237 246 : icycle = 0
238 246 : CALL linesearch_reset(pao%linesearch)
239 246 : CALL pao_opt_init(pao)
240 :
241 20056 : DO WHILE (.TRUE.)
242 10142 : pao%istep = pao%istep + 1
243 :
244 15213 : IF (pao%iw > 0) WRITE (pao%iw, "(A,I9,A)") " PAO| ======================= Iteration: ", &
245 10142 : pao%istep, " ============================="
246 :
247 : ! calc energy and check trace_PS
248 10142 : CALL pao_calc_energy(pao, qs_env, ls_scf_env, energy)
249 10142 : CALL pao_check_trace_PS(ls_scf_env)
250 :
251 10142 : IF (pao%linesearch%starts) THEN
252 2620 : icycle = icycle + 1
253 : ! calc new gradient including penalty terms
254 2620 : CALL pao_calc_AB(pao, qs_env, ls_scf_env, gradient=.TRUE., penalty=penalty)
255 2620 : CALL pao_check_grad(pao, qs_env, ls_scf_env)
256 :
257 : ! calculate new direction for line-search
258 2620 : CALL pao_opt_new_dir(pao, icycle)
259 :
260 : !backup X
261 2620 : CALL dbcsr_copy(pao%matrix_X_orig, pao%matrix_X)
262 :
263 : ! print info and convergence test
264 2620 : CALL pao_test_convergence(pao, ls_scf_env, energy, cycle_converged)
265 2620 : IF (cycle_converged) THEN
266 212 : pao_is_done = icycle < 3
267 212 : IF (pao_is_done .AND. pao%iw > 0) WRITE (pao%iw, *) "PAO| converged after ", pao%istep, " steps :-)"
268 : EXIT
269 : END IF
270 :
271 : ! if we have reached the maximum number of cycles exit in order
272 : ! to restart with a fresh hamiltonian
273 2408 : IF (icycle >= pao%max_cycles) THEN
274 16 : IF (pao%iw > 0) WRITE (pao%iw, *) "PAO| CG not yet converged after ", icycle, " cylces."
275 16 : pao_is_done = .FALSE.
276 16 : EXIT
277 : END IF
278 :
279 2392 : IF (MOD(icycle, pao%write_cycles) == 0) &
280 8 : CALL pao_write_restart(pao, qs_env, energy) ! write an intermediate restart file
281 : END IF
282 :
283 : ! check for early abort without convergence?
284 9914 : CALL external_control(should_stop, "PAO", start_time=qs_env%start_time, target_time=qs_env%target_time)
285 9914 : IF (should_stop .OR. pao%istep >= pao%max_pao) THEN
286 18 : CPWARN("PAO not converged!")
287 18 : pao_is_done = .TRUE.
288 18 : EXIT
289 : END IF
290 :
291 : ! perform line-search step
292 9896 : CALL linesearch_step(pao%linesearch, energy=energy, slope=pao%norm_G**2)
293 :
294 9896 : IF (pao%linesearch%step_size < 1e-9_dp) CPABORT("PAO gradient is wrong.")
295 :
296 9896 : CALL dbcsr_copy(pao%matrix_X, pao%matrix_X_orig) !restore X
297 9896 : CALL dbcsr_add(pao%matrix_X, pao%matrix_D, 1.0_dp, pao%linesearch%step_size)
298 : END DO
299 :
300 : ! perform mixing of matrix_X
301 246 : IF (do_mixing) THEN
302 128 : CALL dbcsr_add(pao%matrix_X, matrix_X_mixing, pao%mixing, 1.0_dp - pao%mixing)
303 128 : CALL dbcsr_release(matrix_X_mixing)
304 128 : IF (pao%iw > 0) WRITE (pao%iw, *) "PAO| Recalculating energy after mixing."
305 128 : CALL pao_calc_energy(pao, qs_env, ls_scf_env, energy)
306 : END IF
307 :
308 246 : CALL pao_write_restart(pao, qs_env, energy)
309 246 : CALL pao_opt_finalize(pao)
310 :
311 246 : CALL timestop(handle)
312 816 : END SUBROUTINE pao_update
313 :
314 : ! **************************************************************************************************
315 : !> \brief Calculate PAO forces and store density matrix for future ASPC extrapolations
316 : !> \param qs_env ...
317 : !> \param ls_scf_env ...
318 : !> \param pao_is_done ...
319 : ! **************************************************************************************************
320 1096 : SUBROUTINE pao_post_scf(qs_env, ls_scf_env, pao_is_done)
321 : TYPE(qs_environment_type), POINTER :: qs_env
322 : TYPE(ls_scf_env_type), TARGET :: ls_scf_env
323 : LOGICAL, INTENT(IN) :: pao_is_done
324 :
325 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_post_scf'
326 :
327 : INTEGER :: handle
328 :
329 1034 : IF (.NOT. ls_scf_env%do_pao) RETURN
330 498 : IF (.NOT. pao_is_done) RETURN
331 :
332 280 : CALL timeset(routineN, handle)
333 :
334 : ! print out the matrices here before pao_store_P converts them back into matrices in
335 : ! terms of the primary basis
336 280 : CALL pao_write_ks_matrix_csr(qs_env, ls_scf_env)
337 280 : CALL pao_write_s_matrix_csr(qs_env, ls_scf_env)
338 :
339 280 : CALL pao_store_P(qs_env, ls_scf_env)
340 280 : IF (ls_scf_env%calculate_forces) CALL pao_add_forces(qs_env, ls_scf_env)
341 :
342 280 : CALL timestop(handle)
343 : END SUBROUTINE
344 :
345 : ! **************************************************************************************************
346 : !> \brief Finish a PAO optimization run.
347 : !> \param ls_scf_env ...
348 : ! **************************************************************************************************
349 878 : SUBROUTINE pao_optimization_end(ls_scf_env)
350 : TYPE(ls_scf_env_type), TARGET :: ls_scf_env
351 :
352 : CHARACTER(len=*), PARAMETER :: routineN = 'pao_optimization_end'
353 :
354 : INTEGER :: handle
355 : TYPE(ls_mstruct_type), POINTER :: ls_mstruct
356 : TYPE(pao_env_type), POINTER :: pao
357 :
358 598 : IF (.NOT. ls_scf_env%do_pao) RETURN
359 :
360 280 : pao => ls_scf_env%pao_env
361 280 : ls_mstruct => ls_scf_env%ls_mstruct
362 :
363 280 : CALL timeset(routineN, handle)
364 :
365 280 : CALL pao_param_finalize(pao)
366 :
367 : ! We keep pao%matrix_X for next scf-run, e.g. during MD or GEO-OPT
368 280 : CALL dbcsr_release(pao%matrix_X_orig)
369 280 : CALL dbcsr_release(pao%matrix_G)
370 280 : CALL dbcsr_release(ls_mstruct%matrix_A)
371 280 : CALL dbcsr_release(ls_mstruct%matrix_B)
372 :
373 280 : CALL linesearch_finalize(pao%linesearch)
374 :
375 280 : CALL timestop(handle)
376 : END SUBROUTINE pao_optimization_end
377 :
378 : END MODULE pao_main
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