(git:34ef472)
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 
8 MODULE 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 
61 CONTAINS
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 
575 END MODULE pao_input
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