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pao_input.F
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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
8MODULE pao_input
9 USE bibliography, ONLY: berghold2011,&
10 schuett2018,&
11 zhu2016
12 USE cp_log_handling, ONLY: cp_get_default_logger,&
13 cp_logger_type
14 USE cp_output_handling, ONLY: add_last_numeric,&
15 cp_print_key_section_create,&
16 cp_print_key_unit_nr,&
17 high_print_level,&
18 low_print_level
19 USE input_keyword_types, ONLY: keyword_create,&
20 keyword_release,&
21 keyword_type
22 USE input_section_types, ONLY: section_add_keyword,&
23 section_add_subsection,&
24 section_create,&
25 section_release,&
26 section_type,&
27 section_vals_get_subs_vals,&
28 section_vals_type,&
29 section_vals_val_get
30 USE input_val_types, ONLY: lchar_t,&
31 real_t
32 USE kinds, ONLY: dp
33 USE linesearch, ONLY: linesearch_create_section
34 USE pao_types, ONLY: pao_env_type
35 USE string_utilities, ONLY: s2a
36#include "./base/base_uses.f90"
37
38 IMPLICIT NONE
39 PRIVATE
40
41 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pao_input'
42
43 PUBLIC :: create_pao_section, parse_pao_section, id2str
44
45 INTEGER, PARAMETER, PUBLIC :: pao_rotinv_param = 101, &
46 pao_fock_param = 102, &
47 pao_exp_param = 103, &
48 pao_gth_param = 104, &
49 pao_equi_param = 105, &
50 pao_opt_cg = 301, &
51 pao_opt_bfgs = 302, &
52 pao_ml_gp = 401, &
53 pao_ml_nn = 402, &
54 pao_ml_lazy = 403, &
55 pao_ml_prior_zero = 501, &
56 pao_ml_prior_mean = 502, &
57 pao_ml_desc_pot = 601, &
58 pao_ml_desc_overlap = 602, &
59 pao_ml_desc_r12 = 603
60
61CONTAINS
62
63! **************************************************************************************************
64!> \brief Declare the PAO input section
65!> \param pao ...
66!> \param input ...
67! **************************************************************************************************
68 SUBROUTINE parse_pao_section(pao, input)
69 TYPE(pao_env_type), POINTER :: pao
70 TYPE(section_vals_type), POINTER :: input
71
72 INTEGER :: i, n_rep, ntrainfiles
73 TYPE(cp_logger_type), POINTER :: logger
74 TYPE(section_vals_type), POINTER :: pao_section, training_set_section
75
76 pao_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PAO")
77
78 ! open main logger
79 logger => cp_get_default_logger()
80 pao%iw = cp_print_key_unit_nr(logger, pao_section, "PRINT%RUN_INFO", extension=".paolog")
81 pao%iw_atoms = cp_print_key_unit_nr(logger, pao_section, "PRINT%ATOM_INFO", extension=".paolog")
82 pao%iw_gap = cp_print_key_unit_nr(logger, pao_section, "PRINT%FOCK_GAP", extension=".paolog")
83 pao%iw_fockev = cp_print_key_unit_nr(logger, pao_section, "PRINT%FOCK_EIGENVALUES", extension=".paolog")
84 pao%iw_opt = cp_print_key_unit_nr(logger, pao_section, "PRINT%OPT_INFO", extension=".paolog")
85 pao%iw_mlvar = cp_print_key_unit_nr(logger, pao_section, "PRINT%ML_VARIANCE", extension=".paolog")
86 pao%iw_mldata = cp_print_key_unit_nr(logger, pao_section, "PRINT%ML_TRAINING_DATA", extension=".paolog")
87
88 IF (pao%iw > 0) WRITE (pao%iw, *) "" ! an empty separator line
89
90 ! parse input and print
91
92 CALL section_vals_val_get(pao_section, "EPS_PAO", r_val=pao%eps_pao)
93 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "EPS_PAO", pao%eps_pao
94
95 CALL section_vals_val_get(pao_section, "MIXING", r_val=pao%mixing)
96 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MIXING", pao%mixing
97
98 CALL section_vals_val_get(pao_section, "MAX_PAO", i_val=pao%max_pao)
99 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "MAX_PAO", pao%max_pao
100
101 CALL section_vals_val_get(pao_section, "MAX_CYCLES", i_val=pao%max_cycles)
102 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "MAX_CYCLES", pao%max_cycles
103
104 CALL section_vals_val_get(pao_section, "IGNORE_CONVERGENCE_FAILURE", l_val=pao%ignore_convergence_failure)
105 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,L11)") " PAO|", "IGNORE_CONVERGENCE_FAILURE", pao%ignore_convergence_failure
106
107 CALL section_vals_val_get(pao_section, "PARAMETERIZATION", i_val=pao%parameterization)
108 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "PARAMETERIZATION", id2str(pao%parameterization)
109
110 CALL section_vals_val_get(pao_section, "PRECONDITION", l_val=pao%precondition)
111 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,L11)") " PAO|", "PRECONDITION", pao%precondition
112
113 CALL section_vals_val_get(pao_section, "REGULARIZATION", r_val=pao%regularization)
114 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "REGULARIZATION", pao%regularization
115 IF (pao%regularization < 0.0_dp) cpabort("PAO: REGULARIZATION < 0")
116
117 CALL section_vals_val_get(input, "DFT%QS%EPS_DEFAULT", r_val=pao%eps_pgf) ! default value
118 CALL section_vals_val_get(pao_section, "EPS_PGF", n_rep_val=n_rep)
119 IF (n_rep /= 0) CALL section_vals_val_get(pao_section, "EPS_PGF", r_val=pao%eps_pgf)
120 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "EPS_PGF", pao%eps_pgf
121 IF (pao%eps_pgf < 0.0_dp) cpabort("PAO: EPS_PGF < 0")
122
123 CALL section_vals_val_get(pao_section, "PENALTY_DISTANCE", r_val=pao%penalty_dist)
124 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "PENALTY_DISTANCE", pao%penalty_dist
125 IF (pao%penalty_dist < 0.0_dp) cpabort("PAO: PENALTY_DISTANCE < 0")
126
127 CALL section_vals_val_get(pao_section, "PENALTY_STRENGTH", r_val=pao%penalty_strength)
128 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "PENALTY_STRENGTH", pao%penalty_strength
129 IF (pao%penalty_strength < 0.0_dp) cpabort("PAO: PENALTY_STRENGTH < 0")
130
131 CALL section_vals_val_get(pao_section, "LINPOT_PRECONDITION_DELTA", r_val=pao%linpot_precon_delta)
132 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_PRECONDITION_DELTA", pao%linpot_precon_delta
133 IF (pao%linpot_precon_delta < 0.0_dp) cpabort("PAO: LINPOT_PRECONDITION_DELTA < 0")
134
135 CALL section_vals_val_get(pao_section, "LINPOT_INITGUESS_DELTA", r_val=pao%linpot_init_delta)
136 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_INITGUESS_DELT", pao%linpot_init_delta
137 IF (pao%linpot_init_delta < 0.0_dp) cpabort("PAO: LINPOT_INITGUESS_DELTA < 0")
138
139 CALL section_vals_val_get(pao_section, "LINPOT_REGULARIZATION_DELTA", r_val=pao%linpot_regu_delta)
140 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_REGULARIZATION_DELTA", pao%linpot_regu_delta
141 IF (pao%linpot_regu_delta < 0.0_dp) cpabort("PAO: LINPOT_REGULARIZATION_DELTA < 0")
142
143 CALL section_vals_val_get(pao_section, "LINPOT_REGULARIZATION_STRENGTH", r_val=pao%linpot_regu_strength)
144 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_REGULARIZATION_STRENGTH", pao%linpot_regu_strength
145 IF (pao%linpot_regu_strength < 0.0_dp) cpabort("PAO: LINPOT_REGULARIZATION_STRENGTH < 0")
146
147 CALL section_vals_val_get(pao_section, "OPTIMIZER", i_val=pao%optimizer)
148 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "OPTIMIZER", id2str(pao%optimizer)
149
150 CALL section_vals_val_get(pao_section, "CG_INIT_STEPS", i_val=pao%cg_init_steps)
151 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "CG_INIT_STEPS", pao%cg_init_steps
152 IF (pao%cg_init_steps < 1) cpabort("PAO: CG_INIT_STEPS < 1")
153
154 CALL section_vals_val_get(pao_section, "CG_RESET_LIMIT", r_val=pao%cg_reset_limit)
155 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CG_RESET_LIMIT", pao%cg_reset_limit
156 IF (pao%cg_reset_limit < 0.0_dp) cpabort("PAO: CG_RESET_LIMIT < 0")
157
158 CALL section_vals_val_get(pao_section, "CHECK_UNITARY_TOL", r_val=pao%check_unitary_tol)
159 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CHECK_UNITARY_TOL", pao%check_unitary_tol
160
161 CALL section_vals_val_get(pao_section, "CHECK_GRADIENT_TOL", r_val=pao%check_grad_tol)
162 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CHECK_GRADIENT_TOL", pao%check_grad_tol
163
164 CALL section_vals_val_get(pao_section, "NUM_GRADIENT_ORDER", i_val=pao%num_grad_order)
165 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "NUM_GRADIENT_ORDER", pao%num_grad_order
166
167 CALL section_vals_val_get(pao_section, "NUM_GRADIENT_EPS", r_val=pao%num_grad_eps)
168 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "NUM_GRADIENT_EPS", pao%num_grad_eps
169 IF (pao%num_grad_eps < 0.0_dp) cpabort("PAO: NUM_GRADIENT_EPS < 0")
170
171 CALL section_vals_val_get(pao_section, "PRINT%RESTART%WRITE_CYCLES", i_val=pao%write_cycles)
172 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "PRINT%RESTART%WRITE_CYCLES", pao%write_cycles
173
174 CALL section_vals_val_get(pao_section, "RESTART_FILE", c_val=pao%restart_file)
175 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,A)") " PAO|", "RESTART_FILE ", trim(pao%restart_file)
176
177 CALL section_vals_val_get(pao_section, "PREOPT_DM_FILE", c_val=pao%preopt_dm_file)
178 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,A)") " PAO|", "PREOPT_DM_FILE ", trim(pao%preopt_dm_file)
179
180 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%METHOD", i_val=pao%ml_method)
181 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%METHOD", id2str(pao%ml_method)
182
183 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%PRIOR", i_val=pao%ml_prior)
184 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%PRIOR", id2str(pao%ml_prior)
185
186 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%DESCRIPTOR", i_val=pao%ml_descriptor)
187 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%DESCRIPTOR", id2str(pao%ml_descriptor)
188
189 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%TOLERANCE", r_val=pao%ml_tolerance)
190 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%TOLERANCE", pao%ml_tolerance
191
192 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%GP_NOISE_VAR", r_val=pao%gp_noise_var)
193 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%GP_NOISE_VAR", pao%gp_noise_var
194
195 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%GP_SCALE", r_val=pao%gp_scale)
196 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%GP_SCALE", pao%gp_scale
197
198 ! parse MACHINE_LEARNING%TRAINING_SET section
199 training_set_section => section_vals_get_subs_vals(pao_section, "MACHINE_LEARNING%TRAINING_SET")
200 CALL section_vals_val_get(training_set_section, "_DEFAULT_KEYWORD_", n_rep_val=ntrainfiles)
201 ALLOCATE (pao%ml_training_set(ntrainfiles))
202 DO i = 1, ntrainfiles
203 CALL section_vals_val_get(training_set_section, "_DEFAULT_KEYWORD_", &
204 i_rep_val=i, c_val=pao%ml_training_set(i)%fn)
205 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A)") " PAO|", "MACHINE_LEARNING%TRAINING_SET", &
206 trim(pao%ml_training_set(i)%fn)
207 END DO
208
209 IF (pao%iw > 0) WRITE (pao%iw, *) "" ! an empty separator line
210
211 END SUBROUTINE parse_pao_section
212
213! **************************************************************************************************
214!> \brief Helper routine
215!> \param id ...
216!> \return ...
217! **************************************************************************************************
218 FUNCTION id2str(id) RESULT(s)
219 INTEGER :: id
220 CHARACTER(LEN=20) :: s
221
222 SELECT CASE (id)
223 CASE (pao_gth_param)
224 s = "GTH"
225 CASE (pao_rotinv_param)
226 s = "ROTINV"
227 CASE (pao_fock_param)
228 s = "FOCK"
229 CASE (pao_exp_param)
230 s = "EXP"
231 CASE (pao_equi_param)
232 s = "EQUIVARIANT"
233 CASE (pao_opt_cg)
234 s = "CG"
235 CASE (pao_opt_bfgs)
236 s = "BFGS"
237 CASE (pao_ml_gp)
238 s = "GAUSSIAN_PROCESS"
239 CASE (pao_ml_nn)
240 s = "NEURAL_NETWORK"
241 CASE (pao_ml_lazy)
242 s = "LAZY"
243 CASE (pao_ml_prior_zero)
244 s = "ZERO"
245 CASE (pao_ml_prior_mean)
246 s = "MEAN"
247 CASE (pao_ml_desc_pot)
248 s = "POTENTIAL"
249 CASE (pao_ml_desc_overlap)
250 s = "OVERLAP"
251 CASE (pao_ml_desc_r12)
252 s = "R12"
253 CASE DEFAULT
254 cpabort("PAO: unknown id")
255 END SELECT
256 s = adjustr(s)
257 END FUNCTION id2str
258
259! **************************************************************************************************
260!> \brief Creates the PAO subsection of the linear scaling section.
261!> \param section ...
262!> \author Ole Schuett
263! **************************************************************************************************
264 SUBROUTINE create_pao_section(section)
265 TYPE(section_type), POINTER :: section
266
267 TYPE(keyword_type), POINTER :: keyword
268 TYPE(section_type), POINTER :: printkey, subsection, subsubsection
269
270 NULLIFY (keyword, subsection, subsubsection, printkey)
271
272 cpassert(.NOT. ASSOCIATED(section))
273 CALL section_create(section, __location__, name="PAO", repeats=.false., &
274 description="Polarized Atomic Orbital Method", &
275 citations=[schuett2018, berghold2011])
276
277 ! Convergence Criteria *****************************************************
278 CALL keyword_create(keyword, __location__, name="EPS_PAO", &
279 description="Convergence criteria for PAO optimization.", &
280 default_r_val=1.e-5_dp)
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, name="MIXING", &
285 description="Mixing fraction of new and old optimizied solutions.", &
286 default_r_val=0.5_dp)
287 CALL section_add_keyword(section, keyword)
288 CALL keyword_release(keyword)
289
290 CALL keyword_create(keyword, __location__, name="MAX_PAO", &
291 description="Maximum number of PAO basis optimization steps.", &
292 default_i_val=1000)
293 CALL section_add_keyword(section, keyword)
294 CALL keyword_release(keyword)
295
296 CALL keyword_create(keyword, __location__, name="MAX_CYCLES", &
297 description="Maximum number of PAO line search cycles for a given hamiltonian.", &
298 default_i_val=75)
299 CALL section_add_keyword(section, keyword)
300 CALL keyword_release(keyword)
301
302 CALL keyword_create(keyword, __location__, name="IGNORE_CONVERGENCE_FAILURE", &
303 description="If true, only a warning is issued if a PAO "// &
304 "optimization has not converged. By default, a run is aborted "// &
305 "if the required convergence criteria have not been achieved.", &
306 usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
307 default_l_val=.false., lone_keyword_l_val=.true.)
308 CALL section_add_keyword(section, keyword)
309 CALL keyword_release(keyword)
310
311 ! Parametrization **********************************************************
312 CALL keyword_create(keyword, __location__, name="PARAMETERIZATION", &
313 description="Parametrization of the mapping between the primary and the PAO basis.", &
314 enum_c_vals=s2a("ROTINV", "FOCK", "GTH", "EXP", "EQUIVARIANT"), &
315 enum_i_vals=[pao_rotinv_param, pao_fock_param, pao_gth_param, pao_exp_param, pao_equi_param], &
316 enum_desc=s2a("Rotational invariant parametrization (machine learnable)", &
317 "Fock matrix parametrization", &
318 "Parametrization based on GTH pseudo potentials", &
319 "Original matrix exponential parametrization", &
320 "Equivariant parametrization"), &
321 default_i_val=pao_rotinv_param)
322 CALL section_add_keyword(section, keyword)
323 CALL keyword_release(keyword)
324
325 CALL keyword_create(keyword, __location__, name="REGULARIZATION", &
326 description="Strength of regularization term which ensures parameters remain small.", &
327 default_r_val=0.0_dp)
328 CALL section_add_keyword(section, keyword)
329 CALL keyword_release(keyword)
330
331 CALL keyword_create(keyword, __location__, name="PENALTY_DISTANCE", &
332 description="Distance at which approaching eigenvalues are penalized to prevent degeneration.", &
333 default_r_val=0.1_dp)
334 CALL section_add_keyword(section, keyword)
335 CALL keyword_release(keyword)
336
337 CALL keyword_create(keyword, __location__, name="PENALTY_STRENGTH", &
338 description="Strength of the penalty term which prevents degenerate eigenvalues.", &
339 default_r_val=0.005_dp)
340 CALL section_add_keyword(section, keyword)
341 CALL keyword_release(keyword)
342
343 CALL keyword_create(keyword, __location__, name="PRECONDITION", &
344 description="Apply a preconditioner to the parametrization.", &
345 default_l_val=.false., lone_keyword_l_val=.true.)
346 CALL section_add_keyword(section, keyword)
347 CALL keyword_release(keyword)
348
349 CALL keyword_create(keyword, __location__, name="EPS_PGF", &
350 description="Sets precision for potential and descriptor matrix elements. "// &
351 "Overrides DFT/QS/EPS_DEFAULT value.", type_of_var=real_t)
352 CALL section_add_keyword(section, keyword)
353 CALL keyword_release(keyword)
354
355 ! Preopt ******************************************************************
356 CALL keyword_create(keyword, __location__, name="PREOPT_DM_FILE", &
357 description="Read pre-optimized density matrix from given file.", &
358 repeats=.false., default_c_val="")
359 CALL section_add_keyword(section, keyword)
360 CALL keyword_release(keyword)
361
362 ! Misc ********************************************************************
363 CALL keyword_create(keyword, __location__, name="RESTART_FILE", &
364 description="Reads given files as restart for PAO basis", &
365 repeats=.false., default_c_val="")
366 CALL section_add_keyword(section, keyword)
367 CALL keyword_release(keyword)
368
369 CALL keyword_create(keyword, __location__, name="CHECK_GRADIENT_TOL", &
370 description="Tolerance for check of full analytic gradient against the numeric one."// &
371 " Negative values mean don't check at all.", &
372 default_r_val=-1.0_dp)
373 CALL section_add_keyword(section, keyword)
374 CALL keyword_release(keyword)
375
376 CALL keyword_create(keyword, __location__, name="NUM_GRADIENT_EPS", &
377 description="Step length used for the numeric derivative when checking the gradient.", &
378 default_r_val=1e-8_dp)
379 CALL section_add_keyword(section, keyword)
380 CALL keyword_release(keyword)
381
382 CALL keyword_create(keyword, __location__, name="NUM_GRADIENT_ORDER", &
383 description="Order of the numeric derivative when checking the gradient. "// &
384 "Possible values are 2, 4, and 6.", &
385 default_i_val=2)
386 CALL section_add_keyword(section, keyword)
387 CALL keyword_release(keyword)
388
389 CALL keyword_create(keyword, __location__, name="CHECK_UNITARY_TOL", &
390 description="Check if rotation matrix is unitary."// &
391 " Negative values mean don't check at all.", &
392 default_r_val=-1.0_dp)
393 CALL section_add_keyword(section, keyword)
394 CALL keyword_release(keyword)
395
396 ! Linpot settings *********************************************************
397 CALL keyword_create(keyword, __location__, name="LINPOT_PRECONDITION_DELTA", &
398 description="Eigenvalue threshold used for preconditioning.", &
399 default_r_val=0.0_dp)
400 CALL section_add_keyword(section, keyword)
401 CALL keyword_release(keyword)
402
403 CALL keyword_create(keyword, __location__, name="LINPOT_INITGUESS_DELTA", &
404 description="Eigenvalue threshold used for calculating initial guess.", &
405 default_r_val=0.0_dp)
406 CALL section_add_keyword(section, keyword)
407 CALL keyword_release(keyword)
408
409 CALL keyword_create(keyword, __location__, name="LINPOT_REGULARIZATION_DELTA", &
410 description="Eigenvalue threshold used for regularization.", &
411 default_r_val=0.0_dp)
412 CALL section_add_keyword(section, keyword)
413 CALL keyword_release(keyword)
414
415 CALL keyword_create(keyword, __location__, name="LINPOT_REGULARIZATION_STRENGTH", &
416 description="Strength of regularization on linpot layer.", &
417 default_r_val=0.0_dp)
418 CALL section_add_keyword(section, keyword)
419 CALL keyword_release(keyword)
420
421 ! Machine Learning *********************************************************
422 CALL section_create(subsection, __location__, name="MACHINE_LEARNING", description="Machine learning section")
423
424 CALL keyword_create(keyword, __location__, name="METHOD", &
425 description="Machine learning scheme used to predict PAO basis sets.", &
426 enum_c_vals=s2a("GAUSSIAN_PROCESS", "NEURAL_NETWORK", "LAZY"), &
427 enum_i_vals=[pao_ml_gp, pao_ml_nn, pao_ml_lazy], &
428 enum_desc=s2a("Gaussian Process", "Neural Network", "Just rely on prior"), &
429 default_i_val=pao_ml_gp)
430 CALL section_add_keyword(subsection, keyword)
431 CALL keyword_release(keyword)
432
433 CALL keyword_create(keyword, __location__, name="PRIOR", &
434 description="Prior used for predictions.", &
435 enum_c_vals=s2a("ZERO", "MEAN"), &
436 enum_i_vals=[pao_ml_prior_zero, pao_ml_prior_mean], &
437 enum_desc=s2a("Simply use zero", "Use average of training-set"), &
438 default_i_val=pao_ml_prior_zero)
439 CALL section_add_keyword(subsection, keyword)
440 CALL keyword_release(keyword)
441
442 CALL keyword_create(keyword, __location__, name="DESCRIPTOR", &
443 description="Descriptor used as input for machine learning.", &
444 enum_c_vals=s2a("POTENTIAL", "OVERLAP", "R12"), &
445 enum_i_vals=[pao_ml_desc_pot, pao_ml_desc_overlap, pao_ml_desc_r12], &
446 enum_desc=s2a("Eigenvalues of local potential matrix", &
447 "Eigenvalues of local overlap matrix", &
448 "Distance between two atoms (just for testing)"), &
449 citations=[zhu2016], &
450 default_i_val=pao_ml_desc_pot)
451 CALL section_add_keyword(subsection, keyword)
452 CALL keyword_release(keyword)
453
454 CALL keyword_create(keyword, __location__, name="TOLERANCE", &
455 description="Maximum variance tolerated when making predictions.", &
456 default_r_val=1.0e-2_dp)
457 CALL section_add_keyword(subsection, keyword)
458 CALL keyword_release(keyword)
459
460 CALL keyword_create(keyword, __location__, name="GP_NOISE_VAR", &
461 description="Variance of noise used for Gaussian Process machine learning.", &
462 default_r_val=0.1_dp)
463 CALL section_add_keyword(subsection, keyword)
464 CALL keyword_release(keyword)
465
466 CALL keyword_create(keyword, __location__, name="GP_SCALE", &
467 description="Length scale used for Gaussian Process machine learning.", &
468 default_r_val=0.05_dp)
469 CALL section_add_keyword(subsection, keyword)
470 CALL keyword_release(keyword)
471
472 ! special free-text section similar to SUBSYS%COORD
473 CALL section_create(subsubsection, __location__, name="TRAINING_SET", &
474 description="Lists PAO-restart file used for training")
475 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
476 description="One file name per line.", &
477 repeats=.true., type_of_var=lchar_t)
478 CALL section_add_keyword(subsubsection, keyword)
479 CALL keyword_release(keyword)
480 CALL section_add_subsection(subsection, subsubsection)
481 CALL section_release(subsubsection)
482
483 CALL section_add_subsection(section, subsection)
484 CALL section_release(subsection)
485
486 ! Output *******************************************************************
487 CALL section_create(subsection, __location__, name="PRINT", &
488 description="Printkey section", &
489 n_keywords=0, n_subsections=1, repeats=.true.)
490
491 CALL cp_print_key_section_create(printkey, __location__, "RUN_INFO", &
492 description="Normal output by PAO", &
493 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
494 CALL section_add_subsection(subsection, printkey)
495 CALL section_release(printkey)
496
497 CALL cp_print_key_section_create(printkey, __location__, "ATOM_INFO", &
498 description="One line summary for each atom", &
499 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
500 CALL section_add_subsection(subsection, printkey)
501 CALL section_release(printkey)
502
503 CALL cp_print_key_section_create(printkey, __location__, "FOCK_GAP", &
504 description="Gap of the fock matrix for each atom", &
505 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
506 CALL section_add_subsection(subsection, printkey)
507 CALL section_release(printkey)
508
509 CALL cp_print_key_section_create(printkey, __location__, "FOCK_EIGENVALUES", &
510 description="Eigenvalues of the fock matrix for each atom", &
511 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
512 CALL section_add_subsection(subsection, printkey)
513 CALL section_release(printkey)
514
515 CALL cp_print_key_section_create(printkey, __location__, "ML_VARIANCE", &
516 description="Variances of machine learning predictions for each atom", &
517 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
518 CALL section_add_subsection(subsection, printkey)
519 CALL section_release(printkey)
520
521 CALL cp_print_key_section_create(printkey, __location__, "ML_TRAINING_DATA", &
522 description="Dumps training data used for machine learning", &
523 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
524 CALL section_add_subsection(subsection, printkey)
525 CALL section_release(printkey)
526
527 CALL cp_print_key_section_create(printkey, __location__, "OPT_INFO", &
528 description="Output by the optimizer", &
529 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
530 CALL section_add_subsection(subsection, printkey)
531 CALL section_release(printkey)
532
533 CALL cp_print_key_section_create(printkey, __location__, "RESTART", &
534 description="Restart file of PAO basis", &
535 print_level=high_print_level, add_last=add_last_numeric, filename="")
536
537 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
538 description="Specifies the maximum number of backup copies.", &
539 usage="BACKUP_COPIES {int}", &
540 default_i_val=1)
541 CALL section_add_keyword(printkey, keyword)
542 CALL keyword_release(keyword)
543
544 CALL keyword_create(keyword, __location__, name="WRITE_CYCLES", &
545 description="Maximum number of PAO line search cycles until a restart is written.", &
546 default_i_val=100)
547 CALL section_add_keyword(printkey, keyword)
548 CALL keyword_release(keyword)
549
550 CALL section_add_subsection(subsection, printkey)
551 CALL section_release(printkey)
552
553 CALL section_add_subsection(section, subsection)
554 CALL section_release(subsection)
555
556 ! OPT stuff ****************************************************************
557 CALL keyword_create(keyword, __location__, name="OPTIMIZER", &
558 description="Optimizer used to find PAO basis.", &
559 enum_c_vals=s2a("CG", "BFGS"), &
560 enum_i_vals=[pao_opt_cg, pao_opt_bfgs], &
561 enum_desc=s2a("Conjugate gradient algorithm", &
562 "Broyden-Fletcher-Goldfarb-Shanno algorithm"), &
563 default_i_val=pao_opt_cg)
564 CALL section_add_keyword(section, keyword)
565 CALL keyword_release(keyword)
566
567 CALL keyword_create(keyword, __location__, name="CG_INIT_STEPS", &
568 description="Number of steepest descent steps before starting the"// &
569 " conjugate gradients optimization.", &
570 default_i_val=2)
571 CALL section_add_keyword(section, keyword)
572 CALL keyword_release(keyword)
573
574 CALL keyword_create(keyword, __location__, name="CG_RESET_LIMIT", &
575 description="The CG is reseted if the cosine of the angle between the last "// &
576 "search direction and the new gradient is larger that the limit.", &
577 default_r_val=0.1_dp)
578 CALL section_add_keyword(section, keyword)
579 CALL keyword_release(keyword)
580
581 CALL linesearch_create_section(subsection)
582 CALL section_add_subsection(section, subsection)
583
584 CALL section_release(subsection)
585 END SUBROUTINE create_pao_section
586
587END MODULE pao_input
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::schuett2018
integer, save, public schuett2018
Definition bibliography.F:36
bibliography::berghold2011
integer, save, public berghold2011
Definition bibliography.F:36
bibliography::zhu2016
integer, save, public zhu2016
Definition bibliography.F:36
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
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:440
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:156
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_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
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
input_val_types::lchar_t
integer, parameter, public lchar_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
linesearch
A generic framework to calculate step lengths for 1D line search.
Definition linesearch.F:12
linesearch::linesearch_create_section
subroutine, public linesearch_create_section(section)
Declare the line search input section.
Definition linesearch.F:122
pao_input
Definition pao_input.F:8
pao_input::pao_equi_param
integer, parameter, public pao_equi_param
Definition pao_input.F:45
pao_input::pao_ml_desc_pot
integer, parameter, public pao_ml_desc_pot
Definition pao_input.F:45
pao_input::pao_opt_cg
integer, parameter, public pao_opt_cg
Definition pao_input.F:45
pao_input::pao_opt_bfgs
integer, parameter, public pao_opt_bfgs
Definition pao_input.F:45
pao_input::pao_ml_desc_r12
integer, parameter, public pao_ml_desc_r12
Definition pao_input.F:45
pao_input::pao_ml_gp
integer, parameter, public pao_ml_gp
Definition pao_input.F:45
pao_input::pao_ml_prior_mean
integer, parameter, public pao_ml_prior_mean
Definition pao_input.F:45
pao_input::pao_ml_lazy
integer, parameter, public pao_ml_lazy
Definition pao_input.F:45
pao_input::pao_fock_param
integer, parameter, public pao_fock_param
Definition pao_input.F:45
pao_input::pao_rotinv_param
integer, parameter, public pao_rotinv_param
Definition pao_input.F:45
pao_input::pao_gth_param
integer, parameter, public pao_gth_param
Definition pao_input.F:45
pao_input::pao_ml_desc_overlap
integer, parameter, public pao_ml_desc_overlap
Definition pao_input.F:45
pao_input::parse_pao_section
subroutine, public parse_pao_section(pao, input)
Declare the PAO input section.
Definition pao_input.F:69
pao_input::pao_ml_prior_zero
integer, parameter, public pao_ml_prior_zero
Definition pao_input.F:45
pao_input::pao_ml_nn
integer, parameter, public pao_ml_nn
Definition pao_input.F:45
pao_input::id2str
character(len=20) function, public id2str(id)
Helper routine.
Definition pao_input.F:219
pao_input::create_pao_section
subroutine, public create_pao_section(section)
Creates the PAO subsection of the linear scaling section.
Definition pao_input.F:265
pao_input::pao_exp_param
integer, parameter, public pao_exp_param
Definition pao_input.F:45
pao_types
Types used by the PAO machinery.
Definition pao_types.F:12
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
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
pao_types::pao_env_type
Definition pao_types.F:147