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pao_input.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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, "PARAMETERIZATION", i_val=pao%parameterization)
105 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "PARAMETERIZATION", id2str(pao%parameterization)
106
107 CALL section_vals_val_get(pao_section, "PRECONDITION", l_val=pao%precondition)
108 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,L11)") " PAO|", "PRECONDITION", pao%precondition
109
110 CALL section_vals_val_get(pao_section, "REGULARIZATION", r_val=pao%regularization)
111 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "REGULARIZATION", pao%regularization
112 IF (pao%regularization < 0.0_dp) cpabort("PAO: REGULARIZATION < 0")
113
114 CALL section_vals_val_get(input, "DFT%QS%EPS_DEFAULT", r_val=pao%eps_pgf) ! default value
115 CALL section_vals_val_get(pao_section, "EPS_PGF", n_rep_val=n_rep)
116 IF (n_rep /= 0) CALL section_vals_val_get(pao_section, "EPS_PGF", r_val=pao%eps_pgf)
117 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "EPS_PGF", pao%eps_pgf
118 IF (pao%eps_pgf < 0.0_dp) cpabort("PAO: EPS_PGF < 0")
119
120 CALL section_vals_val_get(pao_section, "PENALTY_DISTANCE", r_val=pao%penalty_dist)
121 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "PENALTY_DISTANCE", pao%penalty_dist
122 IF (pao%penalty_dist < 0.0_dp) cpabort("PAO: PENALTY_DISTANCE < 0")
123
124 CALL section_vals_val_get(pao_section, "PENALTY_STRENGTH", r_val=pao%penalty_strength)
125 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "PENALTY_STRENGTH", pao%penalty_strength
126 IF (pao%penalty_strength < 0.0_dp) cpabort("PAO: PENALTY_STRENGTH < 0")
127
128 CALL section_vals_val_get(pao_section, "LINPOT_PRECONDITION_DELTA", r_val=pao%linpot_precon_delta)
129 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_PRECONDITION_DELTA", pao%linpot_precon_delta
130 IF (pao%linpot_precon_delta < 0.0_dp) cpabort("PAO: LINPOT_PRECONDITION_DELTA < 0")
131
132 CALL section_vals_val_get(pao_section, "LINPOT_INITGUESS_DELTA", r_val=pao%linpot_init_delta)
133 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_INITGUESS_DELT", pao%linpot_init_delta
134 IF (pao%linpot_init_delta < 0.0_dp) cpabort("PAO: LINPOT_INITGUESS_DELTA < 0")
135
136 CALL section_vals_val_get(pao_section, "LINPOT_REGULARIZATION_DELTA", r_val=pao%linpot_regu_delta)
137 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_REGULARIZATION_DELTA", pao%linpot_regu_delta
138 IF (pao%linpot_regu_delta < 0.0_dp) cpabort("PAO: LINPOT_REGULARIZATION_DELTA < 0")
139
140 CALL section_vals_val_get(pao_section, "LINPOT_REGULARIZATION_STRENGTH", r_val=pao%linpot_regu_strength)
141 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_REGULARIZATION_STRENGTH", pao%linpot_regu_strength
142 IF (pao%linpot_regu_strength < 0.0_dp) cpabort("PAO: LINPOT_REGULARIZATION_STRENGTH < 0")
143
144 CALL section_vals_val_get(pao_section, "OPTIMIZER", i_val=pao%optimizer)
145 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "OPTIMIZER", id2str(pao%optimizer)
146
147 CALL section_vals_val_get(pao_section, "CG_INIT_STEPS", i_val=pao%cg_init_steps)
148 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "CG_INIT_STEPS", pao%cg_init_steps
149 IF (pao%cg_init_steps < 1) cpabort("PAO: CG_INIT_STEPS < 1")
150
151 CALL section_vals_val_get(pao_section, "CG_RESET_LIMIT", r_val=pao%cg_reset_limit)
152 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CG_RESET_LIMIT", pao%cg_reset_limit
153 IF (pao%cg_reset_limit < 0.0_dp) cpabort("PAO: CG_RESET_LIMIT < 0")
154
155 CALL section_vals_val_get(pao_section, "CHECK_UNITARY_TOL", r_val=pao%check_unitary_tol)
156 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CHECK_UNITARY_TOL", pao%check_unitary_tol
157
158 CALL section_vals_val_get(pao_section, "CHECK_GRADIENT_TOL", r_val=pao%check_grad_tol)
159 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CHECK_GRADIENT_TOL", pao%check_grad_tol
160
161 CALL section_vals_val_get(pao_section, "NUM_GRADIENT_ORDER", i_val=pao%num_grad_order)
162 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "NUM_GRADIENT_ORDER", pao%num_grad_order
163
164 CALL section_vals_val_get(pao_section, "NUM_GRADIENT_EPS", r_val=pao%num_grad_eps)
165 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "NUM_GRADIENT_EPS", pao%num_grad_eps
166 IF (pao%num_grad_eps < 0.0_dp) cpabort("PAO: NUM_GRADIENT_EPS < 0")
167
168 CALL section_vals_val_get(pao_section, "PRINT%RESTART%WRITE_CYCLES", i_val=pao%write_cycles)
169 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "PRINT%RESTART%WRITE_CYCLES", pao%write_cycles
170
171 CALL section_vals_val_get(pao_section, "RESTART_FILE", c_val=pao%restart_file)
172 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,A)") " PAO|", "RESTART_FILE ", trim(pao%restart_file)
173
174 CALL section_vals_val_get(pao_section, "PREOPT_DM_FILE", c_val=pao%preopt_dm_file)
175 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,A)") " PAO|", "PREOPT_DM_FILE ", trim(pao%preopt_dm_file)
176
177 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%METHOD", i_val=pao%ml_method)
178 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%METHOD", id2str(pao%ml_method)
179
180 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%PRIOR", i_val=pao%ml_prior)
181 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%PRIOR", id2str(pao%ml_prior)
182
183 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%DESCRIPTOR", i_val=pao%ml_descriptor)
184 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%DESCRIPTOR", id2str(pao%ml_descriptor)
185
186 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%TOLERANCE", r_val=pao%ml_tolerance)
187 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%TOLERANCE", pao%ml_tolerance
188
189 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%GP_NOISE_VAR", r_val=pao%gp_noise_var)
190 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%GP_NOISE_VAR", pao%gp_noise_var
191
192 CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%GP_SCALE", r_val=pao%gp_scale)
193 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%GP_SCALE", pao%gp_scale
194
195 ! parse MACHINE_LEARNING%TRAINING_SET section
196 training_set_section => section_vals_get_subs_vals(pao_section, "MACHINE_LEARNING%TRAINING_SET")
197 CALL section_vals_val_get(training_set_section, "_DEFAULT_KEYWORD_", n_rep_val=ntrainfiles)
198 ALLOCATE (pao%ml_training_set(ntrainfiles))
199 DO i = 1, ntrainfiles
200 CALL section_vals_val_get(training_set_section, "_DEFAULT_KEYWORD_", &
201 i_rep_val=i, c_val=pao%ml_training_set(i)%fn)
202 IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A)") " PAO|", "MACHINE_LEARNING%TRAINING_SET", &
203 trim(pao%ml_training_set(i)%fn)
204 END DO
205
206 IF (pao%iw > 0) WRITE (pao%iw, *) "" ! an empty separator line
207
208 END SUBROUTINE parse_pao_section
209
210! **************************************************************************************************
211!> \brief Helper routine
212!> \param id ...
213!> \return ...
214! **************************************************************************************************
215 FUNCTION id2str(id) RESULT(s)
216 INTEGER :: id
217 CHARACTER(LEN=11) :: s
218
219 SELECT CASE (id)
220 CASE (pao_gth_param)
221 s = "GTH"
222 CASE (pao_rotinv_param)
223 s = "ROTINV"
224 CASE (pao_fock_param)
225 s = "FOCK"
226 CASE (pao_exp_param)
227 s = "EXP"
228 CASE (pao_equi_param)
229 s = "EQUIVARIANT"
230 CASE (pao_opt_cg)
231 s = "CG"
232 CASE (pao_opt_bfgs)
233 s = "BFGS"
234 CASE (pao_ml_gp)
235 s = "GAUSSIAN_PROCESS"
236 CASE (pao_ml_nn)
237 s = "NEURAL_NETWORK"
238 CASE (pao_ml_lazy)
239 s = "LAZY"
240 CASE (pao_ml_prior_zero)
241 s = "ZERO"
242 CASE (pao_ml_prior_mean)
243 s = "MEAN"
244 CASE (pao_ml_desc_pot)
245 s = "POTENTIAL"
246 CASE (pao_ml_desc_overlap)
247 s = "OVERLAP"
248 CASE (pao_ml_desc_r12)
249 s = "R12"
250 CASE DEFAULT
251 cpabort("PAO: unknown id")
252 END SELECT
253 s = adjustr(s)
254 END FUNCTION id2str
255
256! **************************************************************************************************
257!> \brief Creates the PAO subsection of the linear scaling section.
258!> \param section ...
259!> \author Ole Schuett
260! **************************************************************************************************
261 SUBROUTINE create_pao_section(section)
262 TYPE(section_type), POINTER :: section
263
264 TYPE(keyword_type), POINTER :: keyword
265 TYPE(section_type), POINTER :: printkey, subsection, subsubsection
266
267 NULLIFY (keyword, subsection, subsubsection, printkey)
268
269 cpassert(.NOT. ASSOCIATED(section))
270 CALL section_create(section, __location__, name="PAO", repeats=.false., &
271 description="Polarized Atomic Orbital Method", &
272 citations=(/schuett2018, berghold2011/))
273
274 ! Convergence Criteria *****************************************************
275 CALL keyword_create(keyword, __location__, name="EPS_PAO", &
276 description="Convergence criteria for PAO optimization.", &
277 default_r_val=1.e-5_dp)
278 CALL section_add_keyword(section, keyword)
279 CALL keyword_release(keyword)
280
281 CALL keyword_create(keyword, __location__, name="MIXING", &
282 description="Mixing fraction of new and old optimizied solutions.", &
283 default_r_val=0.5_dp)
284 CALL section_add_keyword(section, keyword)
285 CALL keyword_release(keyword)
286
287 CALL keyword_create(keyword, __location__, name="MAX_PAO", &
288 description="Maximum number of PAO basis optimization steps.", &
289 default_i_val=1000)
290 CALL section_add_keyword(section, keyword)
291 CALL keyword_release(keyword)
292
293 CALL keyword_create(keyword, __location__, name="MAX_CYCLES", &
294 description="Maximum number of PAO line search cycles for a given hamiltonian.", &
295 default_i_val=1000)
296 CALL section_add_keyword(section, keyword)
297 CALL keyword_release(keyword)
298
299 ! Parametrization **********************************************************
300 CALL keyword_create(keyword, __location__, name="PARAMETERIZATION", &
301 description="Parametrization of the mapping between the primary and the PAO basis.", &
302 enum_c_vals=s2a("ROTINV", "FOCK", "GTH", "EXP", "EQUIVARIANT"), &
303 enum_i_vals=(/pao_rotinv_param, pao_fock_param, pao_gth_param, pao_exp_param, pao_equi_param/), &
304 enum_desc=s2a("Rotational invariant parametrization (machine learnable)", &
305 "Fock matrix parametrization", &
306 "Parametrization based on GTH pseudo potentials", &
307 "Original matrix exponential parametrization", &
308 "Equivariant parametrization"), &
309 default_i_val=pao_rotinv_param)
310 CALL section_add_keyword(section, keyword)
311 CALL keyword_release(keyword)
312
313 CALL keyword_create(keyword, __location__, name="REGULARIZATION", &
314 description="Strength of regularization term which ensures parameters remain small.", &
315 default_r_val=0.0_dp)
316 CALL section_add_keyword(section, keyword)
317 CALL keyword_release(keyword)
318
319 CALL keyword_create(keyword, __location__, name="PENALTY_DISTANCE", &
320 description="Distance at which approaching eigenvalues are penalized to prevent degeneration.", &
321 default_r_val=0.1_dp)
322 CALL section_add_keyword(section, keyword)
323 CALL keyword_release(keyword)
324
325 CALL keyword_create(keyword, __location__, name="PENALTY_STRENGTH", &
326 description="Strength of the penalty term which prevents degenerate eigenvalues.", &
327 default_r_val=0.005_dp)
328 CALL section_add_keyword(section, keyword)
329 CALL keyword_release(keyword)
330
331 CALL keyword_create(keyword, __location__, name="PRECONDITION", &
332 description="Apply a preconditioner to the parametrization.", &
333 default_l_val=.false., lone_keyword_l_val=.true.)
334 CALL section_add_keyword(section, keyword)
335 CALL keyword_release(keyword)
336
337 CALL keyword_create(keyword, __location__, name="EPS_PGF", &
338 description="Sets precision for potential and descriptor matrix elements. "// &
339 "Overrides DFT/QS/EPS_DEFAULT value.", type_of_var=real_t)
340 CALL section_add_keyword(section, keyword)
341 CALL keyword_release(keyword)
342
343 ! Preopt ******************************************************************
344 CALL keyword_create(keyword, __location__, name="PREOPT_DM_FILE", &
345 description="Read pre-optimized density matrix from given file.", &
346 repeats=.false., default_c_val="")
347 CALL section_add_keyword(section, keyword)
348 CALL keyword_release(keyword)
349
350 ! Misc ********************************************************************
351 CALL keyword_create(keyword, __location__, name="RESTART_FILE", &
352 description="Reads given files as restart for PAO basis", &
353 repeats=.false., default_c_val="")
354 CALL section_add_keyword(section, keyword)
355 CALL keyword_release(keyword)
356
357 CALL keyword_create(keyword, __location__, name="CHECK_GRADIENT_TOL", &
358 description="Tolerance for check of full analytic gradient against the numeric one."// &
359 " Negative values mean don't check at all.", &
360 default_r_val=-1.0_dp)
361 CALL section_add_keyword(section, keyword)
362 CALL keyword_release(keyword)
363
364 CALL keyword_create(keyword, __location__, name="NUM_GRADIENT_EPS", &
365 description="Step length used for the numeric derivative when checking the gradient.", &
366 default_r_val=1e-8_dp)
367 CALL section_add_keyword(section, keyword)
368 CALL keyword_release(keyword)
369
370 CALL keyword_create(keyword, __location__, name="NUM_GRADIENT_ORDER", &
371 description="Order of the numeric derivative when checking the gradient. "// &
372 "Possible values are 2, 4, and 6.", &
373 default_i_val=2)
374 CALL section_add_keyword(section, keyword)
375 CALL keyword_release(keyword)
376
377 CALL keyword_create(keyword, __location__, name="CHECK_UNITARY_TOL", &
378 description="Check if rotation matrix is unitary."// &
379 " Negative values mean don't check at all.", &
380 default_r_val=-1.0_dp)
381 CALL section_add_keyword(section, keyword)
382 CALL keyword_release(keyword)
383
384 ! Linpot settings *********************************************************
385 CALL keyword_create(keyword, __location__, name="LINPOT_PRECONDITION_DELTA", &
386 description="Eigenvalue threshold used for preconditioning.", &
387 default_r_val=0.0_dp)
388 CALL section_add_keyword(section, keyword)
389 CALL keyword_release(keyword)
390
391 CALL keyword_create(keyword, __location__, name="LINPOT_INITGUESS_DELTA", &
392 description="Eigenvalue threshold used for calculating initial guess.", &
393 default_r_val=0.0_dp)
394 CALL section_add_keyword(section, keyword)
395 CALL keyword_release(keyword)
396
397 CALL keyword_create(keyword, __location__, name="LINPOT_REGULARIZATION_DELTA", &
398 description="Eigenvalue threshold used for regularization.", &
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_REGULARIZATION_STRENGTH", &
404 description="Strength of regularization on linpot layer.", &
405 default_r_val=0.0_dp)
406 CALL section_add_keyword(section, keyword)
407 CALL keyword_release(keyword)
408
409 ! Machine Learning *********************************************************
410 CALL section_create(subsection, __location__, name="MACHINE_LEARNING", description="Machine learning section")
411
412 CALL keyword_create(keyword, __location__, name="METHOD", &
413 description="Machine learning scheme used to predict PAO basis sets.", &
414 enum_c_vals=s2a("GAUSSIAN_PROCESS", "NEURAL_NETWORK", "LAZY"), &
415 enum_i_vals=(/pao_ml_gp, pao_ml_nn, pao_ml_lazy/), &
416 enum_desc=s2a("Gaussian Process", "Neural Network", "Just rely on prior"), &
417 default_i_val=pao_ml_gp)
418 CALL section_add_keyword(subsection, keyword)
419 CALL keyword_release(keyword)
420
421 CALL keyword_create(keyword, __location__, name="PRIOR", &
422 description="Prior used for predictions.", &
423 enum_c_vals=s2a("ZERO", "MEAN"), &
424 enum_i_vals=(/pao_ml_prior_zero, pao_ml_prior_mean/), &
425 enum_desc=s2a("Simply use zero", "Use average of training-set"), &
426 default_i_val=pao_ml_prior_zero)
427 CALL section_add_keyword(subsection, keyword)
428 CALL keyword_release(keyword)
429
430 CALL keyword_create(keyword, __location__, name="DESCRIPTOR", &
431 description="Descriptor used as input for machine learning.", &
432 enum_c_vals=s2a("POTENTIAL", "OVERLAP", "R12"), &
433 enum_i_vals=(/pao_ml_desc_pot, pao_ml_desc_overlap, pao_ml_desc_r12/), &
434 enum_desc=s2a("Eigenvalues of local potential matrix", &
435 "Eigenvalues of local overlap matrix", &
436 "Distance between two atoms (just for testing)"), &
437 citations=(/zhu2016/), &
438 default_i_val=pao_ml_desc_pot)
439 CALL section_add_keyword(subsection, keyword)
440 CALL keyword_release(keyword)
441
442 CALL keyword_create(keyword, __location__, name="TOLERANCE", &
443 description="Maximum variance tolerated when making predictions.", &
444 default_r_val=1.0e-2_dp)
445 CALL section_add_keyword(subsection, keyword)
446 CALL keyword_release(keyword)
447
448 CALL keyword_create(keyword, __location__, name="GP_NOISE_VAR", &
449 description="Variance of noise used for Gaussian Process machine learning.", &
450 default_r_val=0.1_dp)
451 CALL section_add_keyword(subsection, keyword)
452 CALL keyword_release(keyword)
453
454 CALL keyword_create(keyword, __location__, name="GP_SCALE", &
455 description="Length scale used for Gaussian Process machine learning.", &
456 default_r_val=0.05_dp)
457 CALL section_add_keyword(subsection, keyword)
458 CALL keyword_release(keyword)
459
460 ! special free-text section similar to SUBSYS%COORD
461 CALL section_create(subsubsection, __location__, name="TRAINING_SET", &
462 description="Lists PAO-restart file used for training")
463 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
464 description="One file name per line.", &
465 repeats=.true., type_of_var=lchar_t)
466 CALL section_add_keyword(subsubsection, keyword)
467 CALL keyword_release(keyword)
468 CALL section_add_subsection(subsection, subsubsection)
469 CALL section_release(subsubsection)
470
471 CALL section_add_subsection(section, subsection)
472 CALL section_release(subsection)
473
474 ! Output *******************************************************************
475 CALL section_create(subsection, __location__, name="PRINT", &
476 description="Printkey section", &
477 n_keywords=0, n_subsections=1, repeats=.true.)
478
479 CALL cp_print_key_section_create(printkey, __location__, "RUN_INFO", &
480 description="Normal output by PAO", &
481 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
482 CALL section_add_subsection(subsection, printkey)
483 CALL section_release(printkey)
484
485 CALL cp_print_key_section_create(printkey, __location__, "ATOM_INFO", &
486 description="One line summary for each atom", &
487 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
488 CALL section_add_subsection(subsection, printkey)
489 CALL section_release(printkey)
490
491 CALL cp_print_key_section_create(printkey, __location__, "FOCK_GAP", &
492 description="Gap of the fock matrix for each atom", &
493 print_level=high_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__, "FOCK_EIGENVALUES", &
498 description="Eigenvalues of the fock matrix 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__, "ML_VARIANCE", &
504 description="Variances of machine learning predictions 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__, "ML_TRAINING_DATA", &
510 description="Dumps training data used for machine learning", &
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__, "OPT_INFO", &
516 description="Output by the optimizer", &
517 print_level=low_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__, "RESTART", &
522 description="Restart file of PAO basis", &
523 print_level=high_print_level, add_last=add_last_numeric, filename="")
524
525 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
526 description="Specifies the maximum number of backup copies.", &
527 usage="BACKUP_COPIES {int}", &
528 default_i_val=1)
529 CALL section_add_keyword(printkey, keyword)
530 CALL keyword_release(keyword)
531
532 CALL keyword_create(keyword, __location__, name="WRITE_CYCLES", &
533 description="Maximum number of PAO line search cycles until a restart is written.", &
534 default_i_val=100)
535 CALL section_add_keyword(printkey, keyword)
536 CALL keyword_release(keyword)
537
538 CALL section_add_subsection(subsection, printkey)
539 CALL section_release(printkey)
540
541 CALL section_add_subsection(section, subsection)
542 CALL section_release(subsection)
543
544 ! OPT stuff ****************************************************************
545 CALL keyword_create(keyword, __location__, name="OPTIMIZER", &
546 description="Optimizer used to find PAO basis.", &
547 enum_c_vals=s2a("CG", "BFGS"), &
548 enum_i_vals=(/pao_opt_cg, pao_opt_bfgs/), &
549 enum_desc=s2a("Conjugate gradient algorithm", &
550 "Broyden-Fletcher-Goldfarb-Shanno algorithm"), &
551 default_i_val=pao_opt_cg)
552 CALL section_add_keyword(section, keyword)
553 CALL keyword_release(keyword)
554
555 CALL keyword_create(keyword, __location__, name="CG_INIT_STEPS", &
556 description="Number of steepest descent steps before starting the"// &
557 " conjugate gradients optimization.", &
558 default_i_val=2)
559 CALL section_add_keyword(section, keyword)
560 CALL keyword_release(keyword)
561
562 CALL keyword_create(keyword, __location__, name="CG_RESET_LIMIT", &
563 description="The CG is reseted if the cosine of the angle between the last "// &
564 "search direction and the new gradient is larger that the limit.", &
565 default_r_val=0.1_dp)
566 CALL section_add_keyword(section, keyword)
567 CALL keyword_release(keyword)
568
569 CALL linesearch_create_section(subsection)
570 CALL section_add_subsection(section, subsection)
571
572 CALL section_release(subsection)
573 END SUBROUTINE create_pao_section
574
575END MODULE pao_input
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::schuett2018
integer, save, public schuett2018
Definition bibliography.F:43
bibliography::berghold2011
integer, save, public berghold2011
Definition bibliography.F:43
bibliography::zhu2016
integer, save, public zhu2016
Definition bibliography.F:43
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:803
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:426
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:155
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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:724
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:231
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:1040
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::id2str
character(len=11) function, public id2str(id)
Helper routine.
Definition pao_input.F:216
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::create_pao_section
subroutine, public create_pao_section(section)
Creates the PAO subsection of the linear scaling section.
Definition pao_input.F:262
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:88
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:126
pao_types::pao_env_type
Definition pao_types.F:126