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input_optimize_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! **************************************************************************************************
9!> \brief builds the input structure for optimize_input
10!> \par History
11!> 09.2010 created [Joost VandeVondele]
12!> \author Joost VandeVondele
13! **************************************************************************************************
14MODULE input_optimize_input
15 USE cp_output_handling, ONLY: cp_print_key_section_create, &
16 low_print_level
17 USE input_constants, ONLY: opt_force_matching
18 USE input_keyword_types, ONLY: keyword_create, &
19 keyword_release, &
20 keyword_type
21 USE input_section_types, ONLY: section_add_keyword, &
22 section_add_subsection, &
23 section_create, &
24 section_release, &
25 section_type
26 USE input_val_types, ONLY: char_t, &
27 real_t
28 USE kinds, ONLY: dp
29 USE string_utilities, ONLY: s2a
30#include "./base/base_uses.f90"
31
32 IMPLICIT NONE
33 PRIVATE
34
35 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_optimize_input'
36 PUBLIC :: create_optimize_input_section
37
38CONTAINS
39
40! **************************************************************************************************
41!> \brief creates the optimize_input section
42!> \param section ...
43!> \author Joost VandeVondele
44! **************************************************************************************************
45 SUBROUTINE create_optimize_input_section(section)
46 TYPE(section_type), POINTER :: section
47
48 TYPE(keyword_type), POINTER :: keyword
49 TYPE(section_type), POINTER :: sub_section, subsubsection
50
51 cpassert(.NOT. ASSOCIATED(section))
52 CALL section_create(section, __location__, name="OPTIMIZE_INPUT", &
53 description="describes an input optimization job, in which parameters in input files get optimized.", &
54 repeats=.false.)
55 NULLIFY (keyword)
56
57 CALL keyword_create(keyword, __location__, name="METHOD", &
58 description="What kind of input optimization to perform.", &
59 usage="METHOD FORCE_MATCHING", &
60 enum_c_vals=s2a("FORCE_MATCHING"), &
61 enum_desc=s2a("Perform a force matching minimization."), &
62 enum_i_vals=(/opt_force_matching/), &
63 default_i_val=opt_force_matching)
64 CALL section_add_keyword(section, keyword)
65 CALL keyword_release(keyword)
66
67 CALL keyword_create(keyword, __location__, name="ACCURACY", &
68 description="Final accuracy requested in optimization (RHOEND)", &
69 usage="ACCURACY 0.00001", &
70 default_r_val=1.e-5_dp)
71 CALL section_add_keyword(section, keyword)
72 CALL keyword_release(keyword)
73
74 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
75 description="Initial step size for search algorithm (RHOBEG)", &
76 usage="STEP_SIZE 0.005", &
77 default_r_val=0.05_dp)
78 CALL section_add_keyword(section, keyword)
79 CALL keyword_release(keyword)
80
81 CALL keyword_create(keyword, __location__, name="MAX_FUN", &
82 description="Maximum number of function evaluations", &
83 usage="MAX_FUN 1000", &
84 default_i_val=5000)
85 CALL section_add_keyword(section, keyword)
86 CALL keyword_release(keyword)
87
88 CALL keyword_create(keyword, __location__, name="ITER_START_VAL", &
89 description="Used for restarting, starting value of the iteration", &
90 usage="ITER_START_VAL 0", &
91 default_i_val=0)
92 CALL section_add_keyword(section, keyword)
93 CALL keyword_release(keyword)
94
95 CALL keyword_create(keyword, __location__, name="RANDOMIZE_VARIABLES", &
96 description="Percentage randomization of the free variables applied initially", &
97 usage="RANDOMIZE_VARIABLES 20", &
98 default_r_val=0.00_dp)
99 CALL section_add_keyword(section, keyword)
100 CALL keyword_release(keyword)
101
102 !
103 ! variables section
104 !
105
106 NULLIFY (sub_section)
107 CALL section_create(sub_section, __location__, name="VARIABLE", &
108 description="Defines initial values for variables and their labels", &
109 n_subsections=0, repeats=.true.)
110
111 CALL keyword_create(keyword, __location__, name="VALUE", &
112 description="Initial value of the variable", &
113 usage="VALUE 0.0", &
114 type_of_var=real_t, unit_str="internal_cp2k")
115 CALL section_add_keyword(sub_section, keyword)
116 CALL keyword_release(keyword)
117
118 CALL keyword_create(keyword, __location__, name="FIXED", &
119 description="Is this variable fixed or should it be optimized.", &
120 usage="FIXED", &
121 default_l_val=.false., lone_keyword_l_val=.true.)
122 CALL section_add_keyword(sub_section, keyword)
123 CALL keyword_release(keyword)
124
125 CALL keyword_create(keyword, __location__, name="LABEL", &
126 description="The label used in the input file, i.e. ${LABEL} will be replaced by the VALUE specified.", &
127 usage="LABEL PRM01", &
128 type_of_var=char_t)
129 CALL section_add_keyword(sub_section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL section_add_subsection(section, sub_section)
133 CALL section_release(sub_section)
134
135 !
136 ! force matching sub sectiong
137 !
138
139 NULLIFY (sub_section)
140 CALL section_create(sub_section, __location__, name="FORCE_MATCHING", &
141 description="Specify the force matching input.", &
142 repeats=.true.)
143
144 CALL keyword_create(keyword, __location__, name="OPTIMIZE_FILE_NAME", &
145 description="the filename of the input file which contains the parameters to be optimized", &
146 usage="OPTIMIZE_FILE_NAME my_input.inp", &
147 default_lc_val="")
148 CALL section_add_keyword(sub_section, keyword)
149 CALL keyword_release(keyword)
150
151 CALL keyword_create(keyword, __location__, name="REF_TRAJ_FILE_NAME", &
152 description="the filename of the reference coordinates.", &
153 usage="REF_TRAJ_FILE_NAME pos.xyz", &
154 default_lc_val="")
155 CALL section_add_keyword(sub_section, keyword)
156 CALL keyword_release(keyword)
157
158 CALL keyword_create(keyword, __location__, name="REF_FORCE_FILE_NAME", &
159 description="the filename of the reference forces, should also contain the energy", &
160 usage="REF_FORCE_FILE_NAME frc.xyz", &
161 default_lc_val="")
162 CALL section_add_keyword(sub_section, keyword)
163 CALL keyword_release(keyword)
164
165 CALL keyword_create(keyword, __location__, name="REF_CELL_FILE_NAME", &
166 description="the filename of the reference cell", &
167 usage="REF_CELL_FILE_NAME project.cell", &
168 default_lc_val="")
169 CALL section_add_keyword(sub_section, keyword)
170 CALL keyword_release(keyword)
171
172 CALL keyword_create(keyword, __location__, name="GROUP_SIZE", &
173 description="Gives the preferred size of a working group, "// &
174 "groups will always be equal or larger than this size. "// &
175 "Usually this should take the number of cores per socket into account for good performance.", &
176 usage="group_size 2", default_i_val=6)
177 CALL section_add_keyword(sub_section, keyword)
178 CALL keyword_release(keyword)
179
180 CALL keyword_create(keyword, __location__, name="FRAME_START", &
181 description="starting frame to be used from the reference trajectory", &
182 usage="FRAME_START 1", default_i_val=1)
183 CALL section_add_keyword(sub_section, keyword)
184 CALL keyword_release(keyword)
185
186 CALL keyword_create(keyword, __location__, name="FRAME_STOP", &
187 description="final frame to be used from the reference trajectory (all=-1)", &
188 usage="FRAME_STOP -1", default_i_val=-1)
189 CALL section_add_keyword(sub_section, keyword)
190 CALL keyword_release(keyword)
191
192 CALL keyword_create(keyword, __location__, name="FRAME_STRIDE", &
193 description="stride when using the reference trajectory", &
194 usage="FRAME_STRIDE 1", default_i_val=1)
195 CALL section_add_keyword(sub_section, keyword)
196 CALL keyword_release(keyword)
197
198 CALL keyword_create(keyword, __location__, name="FRAME_COUNT", &
199 description="Use at most FRAME_COUNT frames from the reference trajectory, "// &
200 "adjusting the stride to have them as fas apart as possible (all=-1).", &
201 usage="FRAME_COUNT 100", default_i_val=-1)
202 CALL section_add_keyword(sub_section, keyword)
203 CALL keyword_release(keyword)
204
205 CALL keyword_create(keyword, __location__, name="ENERGY_WEIGHT", &
206 description="Relative weight of the energy RMSD vs the force RMSD", &
207 usage="ENERGY_WEIGHT 0.1", default_r_val=0.1_dp)
208 CALL section_add_keyword(sub_section, keyword)
209 CALL keyword_release(keyword)
210
211 CALL keyword_create(keyword, __location__, name="SHIFT_AVERAGE", &
212 description="Shift averages of the energies before computing energy RMSD.", &
213 usage="SHIFT_AVERAGE", default_l_val=.false., lone_keyword_l_val=.true.)
214 CALL section_add_keyword(sub_section, keyword)
215 CALL keyword_release(keyword)
216
217 CALL keyword_create(keyword, __location__, name="SHIFT_QM", &
218 description="Shift of the reference energies applied before computing energy RMSD.", &
219 usage="SHIFT_QM -17.0", default_r_val=0.0_dp)
220 CALL section_add_keyword(sub_section, keyword)
221 CALL keyword_release(keyword)
222
223 CALL keyword_create(keyword, __location__, name="SHIFT_MM", &
224 description="Shift of the fit energies applied before computing energy RMSD.", &
225 usage="SHIFT_MM 0.0", default_r_val=0.0_dp)
226 CALL section_add_keyword(sub_section, keyword)
227 CALL keyword_release(keyword)
228
229 NULLIFY (subsubsection)
230 CALL cp_print_key_section_create(subsubsection, __location__, "COMPARE_ENERGIES", &
231 description="A comparison of energies between fit and reference", &
232 print_level=low_print_level, filename="compare_energies", common_iter_levels=1)
233 CALL section_add_subsection(sub_section, subsubsection)
234 CALL section_release(subsubsection)
235
236 NULLIFY (subsubsection)
237 CALL cp_print_key_section_create(subsubsection, __location__, "COMPARE_FORCES", &
238 description="A comparison of forces between fit and reference", &
239 print_level=low_print_level, filename="compare_forces", common_iter_levels=1)
240 CALL section_add_subsection(sub_section, subsubsection)
241 CALL section_release(subsubsection)
242
243 CALL section_add_subsection(section, sub_section)
244 CALL section_release(sub_section)
245
246 NULLIFY (subsubsection)
247 CALL cp_print_key_section_create(subsubsection, __location__, "HISTORY", &
248 description="writes a history of the function value and parameters", &
249 print_level=low_print_level, filename="history", common_iter_levels=1)
250 CALL section_add_subsection(section, subsubsection)
251 CALL section_release(subsubsection)
252
253 CALL cp_print_key_section_create(subsubsection, __location__, "RESTART", &
254 description="writes an input file that can be used to restart ", &
255 print_level=low_print_level, filename="optimize", common_iter_levels=1)
256 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
257 description="Specifies the maximum number of backup copies.", &
258 usage="BACKUP_COPIES {int}", &
259 default_i_val=1)
260 CALL section_add_keyword(subsubsection, keyword)
261 CALL keyword_release(keyword)
262 CALL section_add_subsection(section, subsubsection)
263 CALL section_release(subsubsection)
264
265 END SUBROUTINE create_optimize_input_section
266
267END MODULE input_optimize_input
268
string_utilities::s2a
Definition string_utilities.F:48
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::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
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_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::opt_force_matching
integer, parameter, public opt_force_matching
Definition input_constants.F:40
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_input
builds the input structure for optimize_input
Definition input_optimize_input.F:14
input_optimize_input::create_optimize_input_section
subroutine, public create_optimize_input_section(section)
creates the optimize_input section
Definition input_optimize_input.F:46
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
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
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