Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Routines for the Minima Hopping global optimization scheme
10 : !> \author Ole Schuett
11 : ! **************************************************************************************************
12 : MODULE glbopt_minhop
13 : USE bibliography, ONLY: Goedecker2004,&
14 : cite_reference
15 : USE glbopt_history, ONLY: history_add,&
16 : history_finalize,&
17 : history_fingerprint,&
18 : history_fingerprint_match,&
19 : history_fingerprint_type,&
20 : history_init,&
21 : history_lookup,&
22 : history_type
23 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
24 : section_vals_type,&
25 : section_vals_val_get
26 : USE kinds, ONLY: default_string_length,&
27 : dp
28 : USE physcon, ONLY: kelvin
29 : USE swarm_message, ONLY: swarm_message_add,&
30 : swarm_message_get,&
31 : swarm_message_type
32 : #include "../base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 : PRIVATE
36 :
37 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'glbopt_minhop'
38 :
39 : PUBLIC :: minhop_type
40 : PUBLIC :: minhop_init, minhop_finalize
41 : PUBLIC :: minhop_steer
42 :
43 : TYPE worker_state_type
44 : REAL(KIND=dp) :: Eaccept = -1.0
45 : REAL(KIND=dp) :: temp = -1.0
46 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: pos
47 : REAL(KIND=dp) :: Epot = -1.0
48 : TYPE(history_fingerprint_type) :: fp
49 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: pos_hop
50 : REAL(KIND=dp) :: Epot_hop = HUGE(1.0)
51 : TYPE(history_fingerprint_type) :: fp_hop
52 : INTEGER :: minima_id = -1
53 : INTEGER :: iframe = 1
54 : END TYPE worker_state_type
55 :
56 : TYPE minima_state_type
57 : REAL(KIND=dp) :: Eaccept = -1.0
58 : REAL(KIND=dp) :: temp = -1.0
59 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: pos
60 : REAL(KIND=dp) :: Epot = -1.0
61 : TYPE(history_fingerprint_type) :: fp
62 : LOGICAL :: disabled = .FALSE.
63 : INTEGER :: n_active = 0
64 : INTEGER :: n_sampled = 0
65 : END TYPE minima_state_type
66 :
67 : TYPE minhop_type
68 : PRIVATE
69 : TYPE(history_type), DIMENSION(:), ALLOCATABLE :: history
70 : TYPE(worker_state_type), DIMENSION(:), ALLOCATABLE :: worker_state
71 : TYPE(minima_state_type), DIMENSION(:), ALLOCATABLE :: minima_state
72 : INTEGER :: n_minima = 0
73 : REAL(KIND=dp) :: beta1 = 0
74 : REAL(KIND=dp) :: beta2 = 0
75 : REAL(KIND=dp) :: beta3 = 0
76 : REAL(KIND=dp) :: Eaccept0 = 0
77 : REAL(KIND=dp) :: temp_init = 0
78 : REAL(KIND=dp) :: temp_max = 0
79 : REAL(KIND=dp) :: temp_min = 0
80 : REAL(KIND=dp) :: alpha1 = 0
81 : REAL(KIND=dp) :: alpha2 = 0
82 : INTEGER :: n_accepted = 0
83 : INTEGER :: n_rejected = 0
84 : INTEGER :: iw = 0
85 : INTEGER :: n_workers = 0
86 : LOGICAL :: share_history = .FALSE.
87 : END TYPE minhop_type
88 :
89 : CONTAINS
90 :
91 : ! **************************************************************************************************
92 : !> \brief Initializes master for Minima Hopping
93 : !> \param this ...
94 : !> \param glbopt_section ...
95 : !> \param n_workers ...
96 : !> \param iw ...
97 : !> \author Ole Schuett
98 : ! **************************************************************************************************
99 2 : SUBROUTINE minhop_init(this, glbopt_section, n_workers, iw)
100 : TYPE(minhop_type) :: this
101 : TYPE(section_vals_type), POINTER :: glbopt_section
102 : INTEGER, INTENT(IN) :: n_workers, iw
103 :
104 : INTEGER :: i, n_histories
105 : REAL(kind=dp) :: temp_in_kelvin
106 : TYPE(section_vals_type), POINTER :: history_section, minhop_section
107 :
108 2 : CALL cite_reference(Goedecker2004)
109 :
110 : ! read input
111 2 : minhop_section => section_vals_get_subs_vals(glbopt_section, "MINIMA_HOPPING")
112 2 : CALL section_vals_val_get(minhop_section, "BETA_1", r_val=this%beta1)
113 2 : CALL section_vals_val_get(minhop_section, "BETA_2", r_val=this%beta2)
114 2 : CALL section_vals_val_get(minhop_section, "BETA_3", r_val=this%beta3)
115 2 : CALL section_vals_val_get(minhop_section, "ALPHA_1", r_val=this%alpha1)
116 2 : CALL section_vals_val_get(minhop_section, "ALPHA_2", r_val=this%alpha2)
117 2 : CALL section_vals_val_get(minhop_section, "E_ACCEPT_INIT", r_val=this%Eaccept0)
118 2 : CALL section_vals_val_get(minhop_section, "TEMPERATURE_INIT", r_val=temp_in_kelvin)
119 2 : this%temp_init = temp_in_kelvin/kelvin
120 2 : CALL section_vals_val_get(minhop_section, "SHARE_HISTORY", l_val=this%share_history)
121 :
122 : ! allocate history / histories
123 2 : history_section => section_vals_get_subs_vals(glbopt_section, "HISTORY")
124 2 : n_histories = n_workers
125 2 : IF (this%share_history) n_histories = 1
126 8 : ALLOCATE (this%history(n_histories))
127 :
128 : !only the first history shall write to iw
129 2 : CALL history_init(this%history(1), history_section, iw=iw)
130 2 : DO i = 2, n_histories
131 2 : CALL history_init(this%history(i), history_section, iw=-1)
132 : END DO
133 :
134 8 : ALLOCATE (this%worker_state(n_workers))
135 2 : this%n_workers = n_workers
136 2 : this%iw = iw
137 :
138 2 : IF (this%iw > 0) THEN
139 2 : WRITE (this%iw, '(A,T71,F10.3)') " MINHOP| beta_1", this%beta1
140 2 : WRITE (this%iw, '(A,T71,F10.3)') " MINHOP| beta_2", this%beta2
141 2 : WRITE (this%iw, '(A,T71,F10.3)') " MINHOP| beta_3", this%beta3
142 2 : WRITE (this%iw, '(A,T71,F10.3)') " MINHOP| alpha_1", this%alpha1
143 2 : WRITE (this%iw, '(A,T71,F10.3)') " MINHOP| alpha_2", this%alpha2
144 2 : WRITE (this%iw, '(A,T71,F10.3)') " MINHOP| Initial acceptance energy [Hartree]", this%Eaccept0
145 2 : WRITE (this%iw, '(A,T71,F10.3)') " MINHOP| Initial temperature [Kelvin]", this%temp_init*kelvin
146 2 : WRITE (this%iw, '(A,T71,L10)') " MINHOP| All workers share a single history", this%share_history
147 : END IF
148 2 : END SUBROUTINE minhop_init
149 :
150 : ! **************************************************************************************************
151 : !> \brief Central steering routine of Minima Hopping
152 : !> \param this ...
153 : !> \param report ...
154 : !> \param cmd ...
155 : !> \author Ole Schuett
156 : ! **************************************************************************************************
157 13 : SUBROUTINE minhop_steer(this, report, cmd)
158 : TYPE(minhop_type) :: this
159 : TYPE(swarm_message_type) :: report, cmd
160 :
161 : CHARACTER(len=default_string_length) :: status
162 : INTEGER :: hid, iframe, wid
163 : LOGICAL :: minima_known
164 : REAL(KIND=dp) :: report_Epot
165 13 : REAL(KIND=dp), DIMENSION(:), POINTER :: report_positions
166 13 : TYPE(history_fingerprint_type) :: report_fp
167 :
168 13 : NULLIFY (report_positions)
169 13 : CALL swarm_message_get(report, "worker_id", wid)
170 13 : CALL swarm_message_get(report, "status", status)
171 :
172 13 : IF (TRIM(status) == "initial_hello") THEN
173 2 : this%worker_state(wid)%temp = this%temp_init
174 2 : this%worker_state(wid)%Eaccept = this%Eaccept0
175 2 : CALL swarm_message_add(cmd, "command", "md_and_gopt")
176 2 : CALL swarm_message_add(cmd, "iframe", 1)
177 2 : CALL swarm_message_add(cmd, "temperature", this%worker_state(wid)%temp)
178 2 : IF (this%iw > 0) WRITE (this%iw, '(1X,A,1X,I10,1X,A,7X,F10.3)') &
179 2 : "MINHOP| Sending worker", wid, &
180 4 : "initial temperature [Kelvin]", this%worker_state(wid)%temp*kelvin
181 : RETURN
182 : END IF
183 :
184 11 : hid = wid ! history_id = worker_id unless ....
185 11 : IF (this%share_history) hid = 1 !...there is ONE shared history.
186 :
187 11 : CALL swarm_message_get(report, "Epot", report_Epot)
188 11 : CALL swarm_message_get(report, "positions", report_positions)
189 :
190 11 : report_fp = history_fingerprint(report_Epot, report_positions)
191 :
192 11 : IF (.NOT. ALLOCATED(this%worker_state(wid)%pos)) THEN
193 : !init (first real report)
194 2 : this%worker_state(wid)%Epot = report_Epot
195 6 : ALLOCATE (this%worker_state(wid)%pos(SIZE(report_positions)))
196 62 : this%worker_state(wid)%pos(:) = report_positions
197 2 : this%worker_state(wid)%fp = report_fp
198 : END IF
199 :
200 11 : IF (history_fingerprint_match(this%history(hid), this%worker_state(wid)%fp, report_fp)) THEN
201 : ! not escaped
202 3 : IF (this%iw > 0) WRITE (this%iw, '(A)') " MINHOP| Not escaped"
203 3 : this%worker_state(wid)%temp = this%worker_state(wid)%temp*this%beta1 !increasing temperature
204 : ELSE
205 : ! escaped
206 8 : CALL history_lookup(this%history(hid), report_fp, minima_known)
207 8 : IF (minima_known) THEN
208 1 : IF (this%iw > 0) WRITE (this%iw, '(A)') " MINHOP| Escaped, old minima"
209 1 : this%worker_state(wid)%temp = this%worker_state(wid)%temp*this%beta2 !increasing temperature
210 : ELSE
211 7 : IF (this%iw > 0) WRITE (this%iw, '(A)') " MINHOP| Escaped, new minima"
212 7 : this%worker_state(wid)%temp = this%worker_state(wid)%temp*this%beta3 !decreasing temperature
213 7 : CALL history_add(this%history(hid), report_fp)
214 : END IF
215 :
216 8 : IF (report_Epot < this%worker_state(wid)%Epot_hop) THEN
217 : ! new locally lowest
218 8 : IF (this%iw > 0) WRITE (this%iw, '(A)') " MINHOP| New locally lowest"
219 8 : this%worker_state(wid)%Epot_hop = report_Epot
220 8 : IF (.NOT. ALLOCATED(this%worker_state(wid)%pos_hop)) &
221 6 : ALLOCATE (this%worker_state(wid)%pos_hop(SIZE(report_positions)))
222 248 : this%worker_state(wid)%pos_hop(:) = report_positions
223 8 : this%worker_state(wid)%fp_hop = report_fp
224 : END IF
225 :
226 8 : IF (this%worker_state(wid)%Epot_hop - this%worker_state(wid)%Epot < this%worker_state(wid)%Eaccept) THEN
227 : ! accept
228 8 : IF (this%iw > 0) WRITE (this%iw, '(A)') " MINHOP| Accept"
229 8 : this%worker_state(wid)%Epot = this%worker_state(wid)%Epot_hop
230 248 : this%worker_state(wid)%pos(:) = this%worker_state(wid)%pos_hop
231 8 : this%worker_state(wid)%fp = this%worker_state(wid)%fp_hop
232 8 : this%worker_state(wid)%Epot_hop = HUGE(1.0)
233 :
234 8 : this%worker_state(wid)%Eaccept = this%worker_state(wid)%Eaccept*this%alpha1 !decreasing Eaccept
235 8 : this%n_accepted = this%n_accepted + 1
236 : ELSE
237 : ! not accept
238 0 : IF (this%iw > 0) WRITE (this%iw, '(A)') " MINHOP| Reject"
239 0 : this%worker_state(wid)%Eaccept = this%worker_state(wid)%Eaccept*this%alpha2 !increasing Eaccept
240 0 : this%n_rejected = this%n_rejected + 1
241 : END IF
242 : END IF
243 :
244 11 : IF (this%iw > 0) THEN
245 : WRITE (this%iw, '(A,15X,E20.10)') &
246 11 : " MINHOP| Worker's acceptance Energy [Hartree]", this%worker_state(wid)%Eaccept
247 : WRITE (this%iw, '(A,22X,F20.3)') &
248 11 : " MINHOP| Worker's temperature [Kelvin]", this%worker_state(wid)%temp*kelvin
249 : END IF
250 :
251 11 : CALL swarm_message_get(report, "iframe", iframe)
252 11 : CALL swarm_message_add(cmd, "iframe", iframe)
253 11 : CALL swarm_message_add(cmd, "command", "md_and_gopt")
254 11 : CALL swarm_message_add(cmd, "positions", this%worker_state(wid)%pos)
255 11 : CALL swarm_message_add(cmd, "temperature", this%worker_state(wid)%temp)
256 :
257 11 : IF (this%iw > 0) THEN
258 : WRITE (this%iw, '(A,30X,I10)') &
259 11 : " MINHOP| Total number of accepted minima", this%n_accepted
260 : WRITE (this%iw, '(A,30X,I10)') &
261 11 : " MINHOP| Total number of rejected minima", this%n_rejected
262 : END IF
263 :
264 11 : DEALLOCATE (report_positions)
265 24 : END SUBROUTINE minhop_steer
266 :
267 : ! **************************************************************************************************
268 : !> \brief Finalizes master for Minima Hopping
269 : !> \param this ...
270 : !> \author Ole Schuett
271 : ! **************************************************************************************************
272 2 : SUBROUTINE minhop_finalize(this)
273 : TYPE(minhop_type) :: this
274 :
275 : INTEGER :: i
276 :
277 4 : DO i = 1, SIZE(this%history)
278 4 : CALL history_finalize(this%history(i))
279 : END DO
280 2 : END SUBROUTINE minhop_finalize
281 :
282 0 : END MODULE glbopt_minhop
283 :
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