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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 ! **************************************************************************************************
12 MODULE 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 
39 CONTAINS
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 
309 END MODULE glbopt_input
310 
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