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glbopt_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 Declares the input for global optimization
10!> \author Ole Schuett
11! **************************************************************************************************
12MODULE glbopt_input
13 USE bibliography, ONLY: goedecker2004
14 USE cp_output_handling, ONLY: cp_print_key_section_create,&
15 low_print_level
16 USE input_constants, ONLY: glbopt_do_mincrawl,&
17 glbopt_do_minhop
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: integer_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 = 'glbopt_input'
36
37 PUBLIC :: glbopt_declare_input
38
39CONTAINS
40
41! **************************************************************************************************
42!> \brief Declares the SWARM%GLOBAL_OPT input section
43!> \param swarm_section ...
44!> \author Ole Schuett
45! **************************************************************************************************
46 SUBROUTINE glbopt_declare_input(swarm_section)
47 TYPE(section_type), POINTER :: swarm_section
48
49 TYPE(keyword_type), POINTER :: keyword
50 TYPE(section_type), POINTER :: glbopt_section, printkey
51
52 NULLIFY (glbopt_section, keyword, printkey)
53
54 CALL section_create(glbopt_section, __location__, name="GLOBAL_OPT", &
55 description="Section to control global geometry optimizations.", &
56 repeats=.false.)
57
58 CALL keyword_create(keyword, __location__, name="METHOD", &
59 description="Methods to use for optimization.", &
60 default_i_val=glbopt_do_minhop, &
61 enum_c_vals=s2a("MINIMA_HOPPING", "MINIMA_CRAWLING"), &
62 enum_desc=s2a("Runs Minima-Hopping algorithm.", &
63 "Runs Minima-Crawling algorithm."), &
64 enum_i_vals=(/glbopt_do_minhop, glbopt_do_mincrawl/))
65 CALL section_add_keyword(glbopt_section, keyword)
66 CALL keyword_release(keyword)
67
68 CALL keyword_create(keyword, __location__, name="E_TARGET", &
69 description="Target Energy, the optimization will quit once a lower potential energy is reached.", &
70 default_r_val=-1*huge(1.0_dp), type_of_var=real_t, unit_str="hartree")
71 CALL section_add_keyword(glbopt_section, keyword)
72 CALL keyword_release(keyword)
73
74 CALL keyword_create(keyword, __location__, name="MD_BUMPS_MAX", &
75 description="Number of bumps in potential energy after which MD runs ends.", &
76 type_of_var=integer_t, default_i_val=3)
77 CALL section_add_keyword(glbopt_section, keyword)
78 CALL keyword_release(keyword)
79
80 CALL keyword_create(keyword, __location__, name="BUMP_STEPS_UPWARDS", &
81 description="Number of MD steps with potential energy increases required for a bump.", &
82 type_of_var=integer_t, default_i_val=2)
83 CALL section_add_keyword(glbopt_section, keyword)
84 CALL keyword_release(keyword)
85
86 CALL keyword_create(keyword, __location__, name="BUMP_STEPS_DOWNWARDS", &
87 description="Number of MD steps with potential energy decreases required for a bump.", &
88 type_of_var=integer_t, default_i_val=2)
89 CALL section_add_keyword(glbopt_section, keyword)
90 CALL keyword_release(keyword)
91
92 CALL keyword_create(keyword, __location__, name="FRAGMENTATION_THRESHOLD", &
93 description="Threshold for atom distance used for detecting fragmentation of clusters.", &
94 default_r_val=2.0_dp, unit_str="angstrom", type_of_var=real_t)
95 CALL section_add_keyword(glbopt_section, keyword)
96 CALL keyword_release(keyword)
97
98 !CALL keyword_create(keyword, __LOCATION__, name="MD_ADAPTIVE_TIMESTEP",&
99 ! description="Make MD timesteps longer for lower temperatures.", &
100 ! default_r_val=0.0_dp, type_of_var=real_t)
101 !CALL section_add_keyword(glbopt_section, keyword)
102 !CALL keyword_release(keyword)
103
104 CALL cp_print_key_section_create( &
105 printkey, __location__, "PROGRESS_TRAJECTORY", &
106 description="Printkey to control the writting of the progress trajectory. "// &
107 "This trajectory contains the minima, which are lower in energy than the by then lowerest.", &
108 print_level=low_print_level, common_iter_levels=1, &
109 filename="", unit_str="angstrom")
110 CALL section_add_subsection(glbopt_section, printkey)
111 CALL section_release(printkey)
112
113 CALL history_declare_input(glbopt_section)
114 CALL minhop_declare_input(glbopt_section)
115 CALL mincrawl_declare_input(glbopt_section)
116
117 CALL section_add_subsection(swarm_section, glbopt_section)
118 CALL section_release(glbopt_section)
119 END SUBROUTINE glbopt_declare_input
120
121! **************************************************************************************************
122!> \brief Declares the SWARM%GLOBAL_OPT%HISTORY input section
123!> \param glbopt_section ...
124!> \author Ole Schuett
125! **************************************************************************************************
126 SUBROUTINE history_declare_input(glbopt_section)
127 TYPE(section_type), POINTER :: glbopt_section
128
129 TYPE(keyword_type), POINTER :: keyword
130 TYPE(section_type), POINTER :: history_section
131
132 NULLIFY (history_section, keyword)
133
134 CALL section_create(history_section, __location__, name="HISTORY", &
135 description="Section controlling the history of visited minima and "// &
136 "how minima are recognized at a later point.", &
137 repeats=.false.)
138
139 CALL keyword_create(keyword, __location__, name="ENERGY_PRECISION", &
140 description="If the difference of two energies is below this threshold "// &
141 "they are considert equal.", &
142 default_r_val=1.0e-5_dp, type_of_var=real_t)
143 CALL section_add_keyword(history_section, keyword)
144 CALL keyword_release(keyword)
145
146 CALL keyword_create(keyword, __location__, name="FINGERPRINT_PRECISION", &
147 description="If the euclidean distance of two fingerprints is below "// &
148 "this threshold, they are considert equal.", &
149 default_r_val=1.0e-2_dp, type_of_var=real_t)
150 CALL section_add_keyword(history_section, keyword)
151 CALL keyword_release(keyword)
152
153 CALL section_add_subsection(glbopt_section, history_section)
154 CALL section_release(history_section)
155 END SUBROUTINE history_declare_input
156
157! **************************************************************************************************
158!> \brief Declares the SWARM%GLOBAL_OPT%MINIMA_HOPPING input section
159!> \param glbopt_section ...
160!> \author Ole Schuett
161! **************************************************************************************************
162 SUBROUTINE minhop_declare_input(glbopt_section)
163 TYPE(section_type), POINTER :: glbopt_section
164
165 TYPE(keyword_type), POINTER :: keyword
166 TYPE(section_type), POINTER :: minhop_section
167
168 NULLIFY (minhop_section, keyword)
169
170 CALL section_create(minhop_section, __location__, name="MINIMA_HOPPING", &
171 description="Section controlling the Minima Hopping method.", &
172 citations=(/goedecker2004/), &
173 repeats=.false.)
174
175 CALL keyword_create(keyword, __location__, name="BETA_1", &
176 description="Factor used to increase temperature when escape failed, "// &
177 "should be larger than 1.", &
178 default_r_val=1.1_dp, type_of_var=real_t)
179 CALL section_add_keyword(minhop_section, keyword)
180 CALL keyword_release(keyword)
181
182 CALL keyword_create(keyword, __location__, name="BETA_2", &
183 description="Factor used to increase temperature when escape found "// &
184 "known minima, should be larger than 1.", &
185 default_r_val=1.1_dp, type_of_var=real_t)
186 CALL section_add_keyword(minhop_section, keyword)
187 CALL keyword_release(keyword)
188
189 CALL keyword_create(keyword, __location__, name="BETA_3", &
190 description="Factor used to decrease temperature when escape succeeded, "// &
191 "should be smaller than 1.", &
192 default_r_val=1.0/1.1_dp, type_of_var=real_t)
193 CALL section_add_keyword(minhop_section, keyword)
194 CALL keyword_release(keyword)
195
196 CALL keyword_create(keyword, __location__, name="ALPHA_1", &
197 description="Factor used to decrease acceptance energy, when minima was accepted, "// &
198 "should be smaller than 1.", &
199 default_r_val=0.98_dp, type_of_var=real_t)
200 CALL section_add_keyword(minhop_section, keyword)
201 CALL keyword_release(keyword)
202
203 CALL keyword_create(keyword, __location__, name="ALPHA_2", &
204 description="Factor used to increase acceptance energy, when minima was rejected, "// &
205 "should be larger than 1.", &
206 default_r_val=1.0/0.98_dp, type_of_var=real_t)
207 CALL section_add_keyword(minhop_section, keyword)
208 CALL keyword_release(keyword)
209
210 CALL keyword_create(keyword, __location__, name="E_ACCEPT_INIT", &
211 description="Initial value of acceptance energy", &
212 default_r_val=0.005_dp, type_of_var=real_t, unit_str="hartree")
213 CALL section_add_keyword(minhop_section, keyword)
214 CALL keyword_release(keyword)
215
216 CALL keyword_create(keyword, __location__, name="TEMPERATURE_INIT", &
217 description="Initially temperature in Kelvin", &
218 default_r_val=100.0_dp, type_of_var=real_t)
219 CALL section_add_keyword(minhop_section, keyword)
220 CALL keyword_release(keyword)
221
222 CALL keyword_create(keyword, __location__, name="SHARE_HISTORY", &
223 description="If set all worker will use a single share history of visited minima.", &
224 default_l_val=.false., lone_keyword_l_val=.true.)
225 CALL section_add_keyword(minhop_section, keyword)
226 CALL keyword_release(keyword)
227
228 CALL section_add_subsection(glbopt_section, minhop_section)
229 CALL section_release(minhop_section)
230 END SUBROUTINE minhop_declare_input
231
232! **************************************************************************************************
233!> \brief Declares the SWARM%GLOBAL_OPT%MINIMA_CRAWLING input section
234!> \param glbopt_section ...
235!> \author Ole Schuett
236! **************************************************************************************************
237 SUBROUTINE mincrawl_declare_input(glbopt_section)
238 TYPE(section_type), POINTER :: glbopt_section
239
240 TYPE(keyword_type), POINTER :: keyword
241 TYPE(section_type), POINTER :: mincrawl_section, printkey
242
243 NULLIFY (mincrawl_section, keyword, printkey)
244
245 CALL section_create(mincrawl_section, __location__, name="MINIMA_CRAWLING", &
246 description="Section controls Minima Crawling run.", &
247 repeats=.false.)
248
249 CALL keyword_create(keyword, __location__, name="TEMPSTEP_BASE", &
250 description="Base used to calculate temperature steps base**n", &
251 default_r_val=1.1_dp, type_of_var=real_t)
252 CALL section_add_keyword(mincrawl_section, keyword)
253 CALL keyword_release(keyword)
254
255 CALL keyword_create(keyword, __location__, name="TEMPSTEP_MAX", &
256 description="Maximum number of temperature steps.", &
257 default_i_val=100, type_of_var=integer_t)
258 CALL section_add_keyword(mincrawl_section, keyword)
259 CALL keyword_release(keyword)
260
261 CALL keyword_create(keyword, __location__, name="TEMPDIST_UPDATE_WIDTH", &
262 description="Width of gaussian used to update temperature distribution.", &
263 default_r_val=2.0_dp, type_of_var=real_t)
264 CALL section_add_keyword(mincrawl_section, keyword)
265 CALL keyword_release(keyword)
266
267 CALL keyword_create(keyword, __location__, name="TEMPDIST_UPDATE_HEIGHT", &
268 description="Height of gaussian used to update temperature distribution.", &
269 default_r_val=0.1_dp, type_of_var=real_t)
270 CALL section_add_keyword(mincrawl_section, keyword)
271 CALL keyword_release(keyword)
272
273 CALL keyword_create(keyword, __location__, name="TEMPERATURE_INIT", &
274 description="Initial temperature in Kelvin", &
275 default_r_val=100.0_dp, type_of_var=real_t)
276 CALL section_add_keyword(mincrawl_section, keyword)
277 CALL keyword_release(keyword)
278
279 CALL keyword_create(keyword, __location__, name="TEMPDIST_INIT_WIDTH", &
280 description="Initial width of temperature distribution.", &
281 default_r_val=5.0_dp, type_of_var=real_t)
282 CALL section_add_keyword(mincrawl_section, keyword)
283 CALL keyword_release(keyword)
284
285 CALL keyword_create(keyword, __location__, name="WORKER_PER_MINIMA", &
286 description="Maximum number of active workers per Minima.", &
287 default_i_val=3, type_of_var=integer_t)
288 CALL section_add_keyword(mincrawl_section, keyword)
289 CALL keyword_release(keyword)
290
291 CALL keyword_create(keyword, __location__, name="ESCAPE_HISTORY_LENGTH", &
292 description="Number of escapes averaged for scoring of minima.", &
293 default_i_val=10, type_of_var=integer_t)
294 CALL section_add_keyword(mincrawl_section, keyword)
295 CALL keyword_release(keyword)
296
297 CALL cp_print_key_section_create(printkey, __location__, "MINIMA_TRAJECTORY", &
298 description="Printkey to control the writting of the minima trajectory. "// &
299 "This trajectory contains all encountered local minima.", &
300 print_level=low_print_level, common_iter_levels=1, &
301 filename="", unit_str="angstrom")
302 CALL section_add_subsection(mincrawl_section, printkey)
303 CALL section_release(printkey)
304
305 CALL section_add_subsection(glbopt_section, mincrawl_section)
306 CALL section_release(mincrawl_section)
307 END SUBROUTINE mincrawl_declare_input
308
309END MODULE glbopt_input
310
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::goedecker2004
integer, save, public goedecker2004
Definition bibliography.F:43
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
glbopt_input
Declares the input for global optimization.
Definition glbopt_input.F:12
glbopt_input::glbopt_declare_input
subroutine, public glbopt_declare_input(swarm_section)
Declares the SWARMGLOBAL_OPT input section.
Definition glbopt_input.F:47
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::glbopt_do_minhop
integer, parameter, public glbopt_do_minhop
Definition input_constants.F:1161
input_constants::glbopt_do_mincrawl
integer, parameter, public glbopt_do_mincrawl
Definition input_constants.F:1161
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_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::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
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