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input_optimize_basis.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 ! **************************************************************************************************
9 !> \brief builds the input structure for optimize_basis
10 !> \par History
11 !> 03.2012 created [Florian Schiffmann]
12 !> \author Florian Schiffmann
13 ! **************************************************************************************************
14 MODULE input_optimize_basis
15 
16  USE input_constants, ONLY: do_opt_all,&
17  do_opt_coeff,&
18  do_opt_exps,&
19  do_opt_none
20  USE input_keyword_types, ONLY: keyword_create,&
21  keyword_release,&
22  keyword_type
23  USE input_section_types, ONLY: section_add_keyword,&
24  section_add_subsection,&
25  section_create,&
26  section_release,&
27  section_type
28  USE input_val_types, ONLY: char_t,&
29  integer_t,&
30  real_t
31  USE kinds, ONLY: dp
32  USE string_utilities, ONLY: s2a
33 #include "./base/base_uses.f90"
34 
35  IMPLICIT NONE
36  PRIVATE
37 
38  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_optimize_basis'
39  PUBLIC :: create_optimize_basis_section
40 
41 CONTAINS
42 
43 ! **************************************************************************************************
44 !> \brief creates the optimize_basis section
45 !> \param section ...
46 !> \author Florian Schiffmann
47 ! **************************************************************************************************
48  SUBROUTINE create_optimize_basis_section(section)
49  TYPE(section_type), POINTER :: section
50 
51  TYPE(keyword_type), POINTER :: keyword
52  TYPE(section_type), POINTER :: subsection
53 
54  cpassert(.NOT. ASSOCIATED(section))
55  CALL section_create(section, __location__, name="OPTIMIZE_BASIS", &
56  description="describes a basis optimization job, in which an ADMM like approach is used to"// &
57  " find the best exponents and/or coefficients to match a given training set.", &
58  repeats=.false.)
59  NULLIFY (keyword, subsection)
60 
61  CALL keyword_create(keyword, __location__, name="BASIS_TEMPLATE_FILE", &
62  description="Name of the basis set file, containing the structure of the new basis set", &
63  usage="BASIS_TEMPLATE_FILE <FILENAME>", &
64  type_of_var=char_t, repeats=.false., &
65  default_c_val="BASIS_SET", n_var=-1)
66  CALL section_add_keyword(section, keyword)
67  CALL keyword_release(keyword)
68 
69  CALL keyword_create(keyword, __location__, name="BASIS_WORK_FILE", &
70  description="Name of the basis set file which is created to be read as initial guess", &
71  usage="BASIS_WORK_FILE <FILENAME>", &
72  type_of_var=char_t, repeats=.false., &
73  default_c_val="BASIS_WORK_FILE", n_var=-1)
74  CALL section_add_keyword(section, keyword)
75  CALL keyword_release(keyword)
76 
77  CALL keyword_create(keyword, __location__, name="BASIS_OUTPUT_FILE", &
78  description="Name of the basis set file containing the optimized basis", &
79  usage="BASIS_OUTPUT_FILE <FILENAME>", &
80  type_of_var=char_t, repeats=.false., &
81  default_c_val="BASIS_OUTPUT_FILE", n_var=-1)
82  CALL section_add_keyword(section, keyword)
83  CALL keyword_release(keyword)
84 
85  CALL keyword_create(keyword, __location__, name="WRITE_FREQUENCY", &
86  description="Frequency at which the intermediate results should be written", &
87  usage="WRITE_FREQUENCY 1000", &
88  default_i_val=5000)
89  CALL section_add_keyword(section, keyword)
90  CALL keyword_release(keyword)
91 
92  CALL keyword_create(keyword, __location__, name="USE_CONDITION_NUMBER", &
93  description="Determines whether condition number should be part of optimization or not", &
94  usage="USE_CONDITION_NUMBER", &
95  default_l_val=.false., lone_keyword_l_val=.true.)
96  CALL section_add_keyword(section, keyword)
97  CALL keyword_release(keyword)
98 
99  CALL keyword_create( &
100  keyword, __location__, name="BASIS_COMBINATIONS", &
101  description="If multiple atomic kinds are fitted at the same time, this keyword "// &
102  "allows to specify which basis sets should be used together in optimization (underived set ID=0). "// &
103  "If skipped all combinations are used. The order is taken as the kinds and sets are specified in the input", &
104  repeats=.true., &
105  usage="BASIS_COMBINATIONS SET_ID(KIND1) SET_ID(KIND2) ... ", type_of_var=integer_t, n_var=-1)
106  CALL section_add_keyword(section, keyword)
107  CALL keyword_release(keyword)
108 
109  CALL keyword_create( &
110  keyword, __location__, name="RESIDUUM_WEIGHT", &
111  description="This keyword allows to give different weight factors to the "// &
112  "residuum of the different basis combinations. "// &
113  "The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// &
114  "in the order given for BASIS_COMBINATIONS.", &
115  repeats=.true., &
116  usage="RESIDUUM_WEIGHT REAL ", default_r_val=1.0_dp)
117  CALL section_add_keyword(section, keyword)
118  CALL keyword_release(keyword)
119 
120  CALL keyword_create( &
121  keyword, __location__, name="CONDITION_WEIGHT", &
122  description="This keyword allows to give different weight factors to the "// &
123  "condition number of different basis combinations (LOG(cond) is used). "// &
124  "The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// &
125  "in the order given for BASIS_COMBINATIONS.", &
126  repeats=.true., &
127  usage="CONTITION_WEIGHT REAL ", default_r_val=1.0_dp)
128  CALL section_add_keyword(section, keyword)
129  CALL keyword_release(keyword)
130 
131  CALL keyword_create(keyword, __location__, name="GROUP_PARTITION", &
132  description="Allows the specification of the group mpi group sizes in parallel "// &
133  "runs. If less Groups than tasks are speciefied, consecutive calculations "// &
134  "Will be assigned to one group (derived basis sets and then training sets) "// &
135  "If keyword is skipped, equal group sizes will be generated trying to fit all calculations.", &
136  repeats=.true., &
137  usage="GROUP_PARTITION INT INT ... ", type_of_var=integer_t, n_var=-1)
138  CALL section_add_keyword(section, keyword)
139  CALL keyword_release(keyword)
140 
141  CALL create_fit_kinds_section(subsection)
142  CALL section_add_subsection(section, subsection)
143  CALL section_release(subsection)
144 
145  CALL create_training_section(subsection)
146  CALL section_add_subsection(section, subsection)
147  CALL section_release(subsection)
148 
149  CALL create_powell_section(subsection)
150  CALL section_add_subsection(section, subsection)
151  CALL section_release(subsection)
152 
153  END SUBROUTINE create_optimize_basis_section
154 
155 ! **************************************************************************************************
156 !> \brief ...
157 !> \param section ...
158 ! **************************************************************************************************
159  SUBROUTINE create_fit_kinds_section(section)
160  TYPE(section_type), POINTER :: section
161 
162  TYPE(keyword_type), POINTER :: keyword
163  TYPE(section_type), POINTER :: subsection
164 
165  NULLIFY (keyword, subsection)
166  cpassert(.NOT. ASSOCIATED(section))
167  CALL section_create(section, __location__, name="FIT_KIND", &
168  description="specicifies the atomic kinds to be fitted and the basis"// &
169  " sets associated with the kind.", &
170  repeats=.true.)
171 
172  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
173  description="The name of the kind described in this section.", &
174  usage="H", default_c_val="DEFAULT")
175  CALL section_add_keyword(section, keyword)
176  CALL keyword_release(keyword)
177 
178  CALL keyword_create(keyword, __location__, name="BASIS_SET", &
179  description="The name of the basis set for the kind. Has to be specified in BASIS_TEMPLATE_FILE.", &
180  usage="H", default_c_val="DEFAULT")
181  CALL section_add_keyword(section, keyword)
182  CALL keyword_release(keyword)
183 
184  CALL keyword_create(keyword, __location__, name="INITIAL_DEGREES_OF_FREEDOM", &
185  description="Specifies the initial degrees of freedom in the basis optimization. "// &
186  "This can be used to make further specifications easier", &
187  usage="INITIAL_DEGREES_OF_FREEDOM ALL", &
188  enum_c_vals=s2a("ALL", "NONE", "COEFFICIENTS", "EXPONENTS"), &
189  enum_desc=s2a("Set all parameters in the basis to be variable.", &
190  "Set all parameters in the basis to be fixed.", &
191  "Set all coefficients in the basis set to be variable.", &
192  "Set all exponents in the basis to be variable."), &
193  enum_i_vals=(/do_opt_all, do_opt_none, do_opt_coeff, do_opt_exps/), &
194  default_i_val=do_opt_coeff)
195  CALL section_add_keyword(section, keyword)
196  CALL keyword_release(keyword)
197 
198  CALL keyword_create(keyword, __location__, name="SWITCH_COEFF_STATE", &
199  description="Allows to switch the state of a given coefficient from current state "// &
200  "(varibale/fixed)) to the opposite state. The three integers indicate "// &
201  "the set number, the angular momentum i'th contraction and i'th coefficient", repeats=.true., &
202  usage="SWITCH_COEFF_STATE SET L CONTRACTION IPGF", type_of_var=integer_t, n_var=4)
203  CALL section_add_keyword(section, keyword)
204  CALL keyword_release(keyword)
205 
206  CALL keyword_create(keyword, __location__, name="SWITCH_CONTRACTION_STATE", &
207  description="Allows to switch the state of a given contraction from current state "// &
208  "(varibale/fixed)) to the opposite state. The three integers indicate "// &
209  "the set number, the angular momentum and i'th contraction ", repeats=.true., &
210  usage="SWITCH_CONTRACTION_STATE SET L CONTRACTION ", type_of_var=integer_t, n_var=3)
211  CALL section_add_keyword(section, keyword)
212  CALL keyword_release(keyword)
213 
214  CALL keyword_create(keyword, __location__, name="SWITCH_EXP_STATE", &
215  description="Allows to switch the state of a given exponent from current state "// &
216  "(varibale/fixed)) to the opposite state. The two integers indicate "// &
217  "the set number and i'th exponent", repeats=.true., &
218  usage="SWITCH_EXP_STATE SET IEXP", type_of_var=integer_t, n_var=2)
219  CALL section_add_keyword(section, keyword)
220  CALL keyword_release(keyword)
221 
222  CALL keyword_create(keyword, __location__, name="SWITCH_SET_STATE", &
223  description="Allows to switch the states of in a set from current state "// &
224  "(varibale/fixed)) to the opposite state. The two integers indicate "// &
225  "the affected part (0=ALL,1=EXPS,2=COEFF) and i'th set", repeats=.true., &
226  usage="SWITCH_SET_STATE SET IEXP", type_of_var=integer_t, n_var=2)
227  CALL section_add_keyword(section, keyword)
228  CALL keyword_release(keyword)
229 
230  CALL create_constrain_exp_section(subsection)
231  CALL section_add_subsection(section, subsection)
232  CALL section_release(subsection)
233 
234  CALL create_derived_sets_section(subsection)
235  CALL section_add_subsection(section, subsection)
236  CALL section_release(subsection)
237 
238  END SUBROUTINE create_fit_kinds_section
239 
240 ! **************************************************************************************************
241 !> \brief ...
242 !> \param section ...
243 ! **************************************************************************************************
244  SUBROUTINE create_derived_sets_section(section)
245  TYPE(section_type), POINTER :: section
246 
247  TYPE(keyword_type), POINTER :: keyword
248 
249  NULLIFY (keyword)
250  cpassert(.NOT. ASSOCIATED(section))
251  CALL section_create(section, __location__, name="DERIVED_BASIS_SETS", &
252  description="This section can be used to create subsets of a basis"// &
253  " which will be fitted at the same time. This is especially useful if connected"// &
254  " bsis sets e.g. TZVP, DZVP, SZV should be fitted.", &
255  repeats=.true.)
256 
257  CALL keyword_create(keyword, __location__, name="BASIS_SET_NAME", &
258  description="Defines the name of the derived basis set, which will be "// &
259  "automatically generated otherwise.", &
260  usage="BASIS_SET_NAME {word}", &
261  type_of_var=char_t, &
262  repeats=.false., &
263  default_c_val="")
264  CALL section_add_keyword(section, keyword)
265  CALL keyword_release(keyword)
266 
267  CALL keyword_create(keyword, __location__, name="REFERENCE_SET", &
268  description="Specifies the reference basis ID which is used as template to create the new set. "// &
269  "The original basis has ID 0. All following sets are counted in order as specified in the Input."// &
270  " The descriptors always assume the structure of the input basis set.", &
271  repeats=.false., usage="REFERNCE_SET INTEGER", default_i_val=0)
272  CALL section_add_keyword(section, keyword)
273  CALL keyword_release(keyword)
274 
275  CALL keyword_create(keyword, __location__, name="REMOVE_CONTRACTION", &
276  description="Can be used to remove a contraction from the reference basis set. "// &
277  "The contraction is speciefied by set number, angular momentum and number of contraction."// &
278  " The descriptors always assume the structure of the input basis set.", &
279  repeats=.true., usage="REMOVE_CONTRACTION SET L ICONTRACTION", type_of_var=integer_t, n_var=3)
280  CALL section_add_keyword(section, keyword)
281  CALL keyword_release(keyword)
282 
283  CALL keyword_create(keyword, __location__, name="REMOVE_SET", &
284  description="Can be used to remove a set from the reference basis set. ", &
285  repeats=.true., usage="REMOVE_SET SET", type_of_var=integer_t, n_var=1)
286  CALL section_add_keyword(section, keyword)
287  CALL keyword_release(keyword)
288 
289  END SUBROUTINE create_derived_sets_section
290 
291 ! **************************************************************************************************
292 !> \brief ...
293 !> \param section ...
294 ! **************************************************************************************************
295  SUBROUTINE create_constrain_exp_section(section)
296  TYPE(section_type), POINTER :: section
297 
298  TYPE(keyword_type), POINTER :: keyword
299 
300  NULLIFY (keyword)
301  cpassert(.NOT. ASSOCIATED(section))
302  CALL section_create(section, __location__, name="CONSTRAIN_EXPONENTS", &
303  description="specicifies constraints for the exponents to be fitted."// &
304  " Only a single constraint can be applied to an exponent", &
305  repeats=.true.)
306 
307  CALL keyword_create(keyword, __location__, name="USE_EXP", &
308  description="Defines the exponent to be constraint. The two integers indicate "// &
309  "the set number and i'th exponent. The value -1 can be used to mark all sets/exponents in a set.", &
310  repeats=.false., usage="USE_EXP SET IEXP", type_of_var=integer_t, n_var=2)
311  CALL section_add_keyword(section, keyword)
312  CALL keyword_release(keyword)
313 
314  CALL keyword_create(keyword, __location__, name="BOUNDARIES", &
315  description="Defines the boundaries to which the optimization is restricted."// &
316  " First value is the lower bound, second value is the upper bound.", &
317  repeats=.false., usage="BOUNDARIES LOWER UPPER", type_of_var=real_t, n_var=2)
318  CALL section_add_keyword(section, keyword)
319  CALL keyword_release(keyword)
320 
321  CALL keyword_create(keyword, __location__, name="MAX_VAR_FRACTION", &
322  description="Defines the maximum fractionr by which the exponent is allowed to vary."// &
323  " e.g. 0.5 allows the exp to vary by 0.5*exp in both directions.", &
324  repeats=.false., usage="MAX_VAR_FRACTION REAL", type_of_var=real_t, n_var=1)
325  CALL section_add_keyword(section, keyword)
326  CALL keyword_release(keyword)
327 
328  END SUBROUTINE create_constrain_exp_section
329 
330 ! **************************************************************************************************
331 !> \brief ...
332 !> \param section ...
333 ! **************************************************************************************************
334  SUBROUTINE create_training_section(section)
335  TYPE(section_type), POINTER :: section
336 
337  TYPE(keyword_type), POINTER :: keyword
338 
339  NULLIFY (keyword)
340  cpassert(.NOT. ASSOCIATED(section))
341  CALL section_create(section, __location__, name="TRAINING_FILES", &
342  description="specicifies the location in which the files necessary for"// &
343  " fitting procedure are located. Each Training set needs a repetition of this section.", &
344  repeats=.true.)
345 
346  CALL keyword_create(keyword, __location__, name="DIRECTORY", &
347  description="the directory in which the files are placed", &
348  usage="DIRECTORY /my/path", &
349  default_lc_val=".")
350  CALL section_add_keyword(section, keyword)
351  CALL keyword_release(keyword)
352 
353  CALL keyword_create(keyword, __location__, name="INPUT_FILE_NAME", &
354  description="the filename of the input file used to run the original calculation", &
355  usage="INPUT_FILE_NAME my_input.inp", &
356  default_lc_val="input.inp")
357  CALL section_add_keyword(section, keyword)
358  CALL keyword_release(keyword)
359 
360  END SUBROUTINE create_training_section
361 
362 ! **************************************************************************************************
363 !> \brief ...
364 !> \param section ...
365 ! **************************************************************************************************
366  SUBROUTINE create_powell_section(section)
367  TYPE(section_type), POINTER :: section
368 
369  TYPE(keyword_type), POINTER :: keyword
370 
371  NULLIFY (keyword)
372  cpassert(.NOT. ASSOCIATED(section))
373  CALL section_create(section, __location__, name="OPTIMIZATION", &
374  description="sets the parameters for optimizition, output frequency and restarts", &
375  repeats=.false.)
376 
377  CALL keyword_create(keyword, __location__, name="ACCURACY", &
378  description="Final accuracy requested in optimization (RHOEND)", &
379  usage="ACCURACY 0.00001", &
380  default_r_val=1.e-5_dp)
381  CALL section_add_keyword(section, keyword)
382  CALL keyword_release(keyword)
383 
384  CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
385  description="Initial step size for search algorithm (RHOBEG)", &
386  usage="STEP_SIZE 0.005", &
387  default_r_val=0.1_dp)
388  CALL section_add_keyword(section, keyword)
389  CALL keyword_release(keyword)
390 
391  CALL keyword_create(keyword, __location__, name="MAX_FUN", &
392  description="Maximum number of function evaluations", &
393  usage="MAX_FUN 1000", &
394  default_i_val=5000)
395  CALL section_add_keyword(section, keyword)
396  CALL keyword_release(keyword)
397 
398  END SUBROUTINE create_powell_section
399 
400 END MODULE input_optimize_basis
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::do_opt_coeff
integer, parameter, public do_opt_coeff
Definition: input_constants.F:1096
input_constants::do_opt_all
integer, parameter, public do_opt_all
Definition: input_constants.F:1096
input_constants::do_opt_exps
integer, parameter, public do_opt_exps
Definition: input_constants.F:1096
input_constants::do_opt_none
integer, parameter, public do_opt_none
Definition: input_constants.F:1096
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_optimize_basis
builds the input structure for optimize_basis
Definition: input_optimize_basis.F:14
input_optimize_basis::create_optimize_basis_section
subroutine, public create_optimize_basis_section(section)
creates the optimize_basis section
Definition: input_optimize_basis.F:49
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_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
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::char_t
integer, parameter, public char_t
Definition: input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_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
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16