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glbopt_history.F
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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 History of minima, calculates, stores and compares fingerprints of minima.
10!> Used by Minima Hopping and Minima Crawling.
11!> \author Ole Schuett
12! **************************************************************************************************
13MODULE glbopt_history
14 USE input_section_types, ONLY: section_vals_type,&
15 section_vals_val_get
16 USE kinds, ONLY: dp
17#include "../base/base_uses.f90"
18
19 IMPLICIT NONE
20 PRIVATE
21
22 TYPE history_fingerprint_type
23 PRIVATE
24 REAL(KIND=dp) :: epot = 0.0
25 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: goedecker
26 END TYPE history_fingerprint_type
27
28 TYPE history_entry_type
29 TYPE(history_fingerprint_type), POINTER :: p => null()
30 INTEGER :: id = -1
31 END TYPE history_entry_type
32
33 TYPE history_type
34 PRIVATE
35 TYPE(history_entry_type), DIMENSION(:), POINTER :: entries => null()
36 INTEGER :: length = 0
37 INTEGER :: iw = -1
38 REAL(kind=dp) :: e_precision = 0.0
39 REAL(kind=dp) :: fp_precision = 0.0
40 END TYPE history_type
41
42 PUBLIC :: history_type, history_fingerprint_type
43 PUBLIC :: history_init, history_finalize
44 PUBLIC :: history_add, history_lookup
45 PUBLIC :: history_fingerprint
46 PUBLIC :: history_fingerprint_match
47
48 LOGICAL, PARAMETER :: debug = .false.
49 INTEGER, PARAMETER :: history_grow_unit = 1000
50CONTAINS
51
52! **************************************************************************************************
53!> \brief Initializes a history.
54!> \param history ...
55!> \param history_section ...
56!> \param iw ...
57!> \author Ole Schuett
58! **************************************************************************************************
59 SUBROUTINE history_init(history, history_section, iw)
60 TYPE(history_type), INTENT(INOUT) :: history
61 TYPE(section_vals_type), POINTER :: history_section
62 INTEGER :: iw
63
64 ALLOCATE (history%entries(history_grow_unit))
65 history%iw = iw
66 CALL section_vals_val_get(history_section, "ENERGY_PRECISION", &
67 r_val=history%E_precision)
68 CALL section_vals_val_get(history_section, "FINGERPRINT_PRECISION", &
69 r_val=history%FP_precision)
70
71 IF (iw > 0) THEN
72 WRITE (iw, '(A,T66,E15.3)') &
73 " GLBOPT| History energy precision", history%E_precision
74 WRITE (iw, '(A,T66,E15.3)') &
75 " GLBOPT| History fingerprint precision", history%FP_precision
76 END IF
77 END SUBROUTINE history_init
78
79! **************************************************************************************************
80!> \brief Calculates a fingerprint for a given configuration.
81!> \param Epot ...
82!> \param pos ...
83!> \return ...
84!> \author Ole Schuett
85! **************************************************************************************************
86 FUNCTION history_fingerprint(Epot, pos) RESULT(fp)
87 REAL(kind=dp), INTENT(IN) :: epot
88 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: pos
89 TYPE(history_fingerprint_type) :: fp
90
91 INTEGER :: handle
92 REAL(kind=dp), DIMENSION(:), POINTER :: tmp
93
94 CALL timeset("glbopt_history_fingerprint", handle)
95
96 NULLIFY (tmp)
97 fp%Epot = epot
98 CALL goedecker_fingerprint(pos, tmp)
99
100 !copy pointer to allocatable
101 ALLOCATE (fp%goedecker(SIZE(tmp)))
102 fp%goedecker(:) = tmp
103 DEALLOCATE (tmp)
104
105 CALL timestop(handle)
106 END FUNCTION history_fingerprint
107
108! **************************************************************************************************
109!> \brief Helper routine for history_fingerprint.
110!> Calculates a fingerprint based on inter-atomic distances.
111!> \param pos ...
112!> \param res ...
113!> \author Stefan Goedecker
114! **************************************************************************************************
115 SUBROUTINE goedecker_fingerprint(pos, res)
116 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: pos
117 REAL(kind=dp), DIMENSION(:), POINTER :: res
118
119 INTEGER :: i, info, j, n
120 REAL(kind=dp) :: d2, t
121 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: matrix, work
122 REAL(kind=dp), DIMENSION(3) :: d
123
124 IF (ASSOCIATED(res)) cpabort("goedecker_fingerprint: res already allocated")
125 n = SIZE(pos)/3 ! number of atoms
126
127 ALLOCATE (matrix(n, n), work(n, n))
128 DO i = 1, n
129 matrix(i, i) = 1.0
130 DO j = i + 1, n
131 d = pos(3*i - 2:3*i) - pos(3*j - 2:3*j)
132 d2 = sum(d**2)
133 t = exp(-0.5*d2)
134 matrix(i, j) = t
135 matrix(j, i) = t
136 END DO
137 END DO
138 ALLOCATE (res(n))
139 ! matrix values are garbage on exit because of jobz='N'
140 CALL dsyev('N', 'U', n, matrix, n, res, work, n**2, info)
141 IF (info /= 0) cpabort("goedecker_fingerprint: DSYEV failed")
142 END SUBROUTINE goedecker_fingerprint
143
144! **************************************************************************************************
145!> \brief Checks if two given fingerprints match.
146!> \param history ...
147!> \param fp1 ...
148!> \param fp2 ...
149!> \return ...
150!> \author Ole Schuett
151! **************************************************************************************************
152 FUNCTION history_fingerprint_match(history, fp1, fp2) RESULT(res)
153 TYPE(history_type), INTENT(IN) :: history
154 TYPE(history_fingerprint_type), INTENT(IN) :: fp1, fp2
155 LOGICAL :: res
156
157 res = (abs(fp1%Epot - fp2%Epot) < history%E_precision) .AND. &
158 (fingerprint_distance(fp1, fp2) < history%fp_precision)
159
160 END FUNCTION history_fingerprint_match
161
162! **************************************************************************************************
163!> \brief Helper routine for history_fingerprint_match
164!> Calculates the distance between two given fingerprints.
165!> \param fp1 ...
166!> \param fp2 ...
167!> \return ...
168!> \author Stefan Goedecker
169! **************************************************************************************************
170 PURE FUNCTION fingerprint_distance(fp1, fp2) RESULT(res)
171 TYPE(history_fingerprint_type), INTENT(IN) :: fp1, fp2
172 REAL(kind=dp) :: res
173
174 res = sqrt(sum((fp1%goedecker - fp2%goedecker)**2)/SIZE(fp1%goedecker))
175 END FUNCTION fingerprint_distance
176
177! **************************************************************************************************
178!> \brief Addes a new fingerprints to the history.
179!> Optionally, an abitrary id can be stored alongside the fingerprint.
180!> \param history ...
181!> \param fingerprint ...
182!> \param id ...
183!> \author Ole Schuett
184! **************************************************************************************************
185 SUBROUTINE history_add(history, fingerprint, id)
186 TYPE(history_type), INTENT(INOUT) :: history
187 TYPE(history_fingerprint_type), INTENT(IN) :: fingerprint
188 INTEGER, INTENT(IN), OPTIONAL :: id
189
190 INTEGER :: handle, i, k, n
191 TYPE(history_entry_type), DIMENSION(:), POINTER :: tmp
192
193 CALL timeset("glbopt_history_add", handle)
194
195 n = SIZE(history%entries)
196 IF (n == history%length) THEN
197 ! grow history%entries array
198 tmp => history%entries
199 ALLOCATE (history%entries(n + history_grow_unit))
200 history%entries(1:n) = tmp(:)
201 DEALLOCATE (tmp)
202 n = n + history_grow_unit
203 END IF
204
205 k = interpolation_search(history, fingerprint%Epot)
206
207 !history%entries(k+1:) = history%entries(k:n-1)
208 !Workaround for an XLF bug - pointer array copy does
209 !not work correctly
210 DO i = n, k + 1, -1
211 history%entries(i) = history%entries(i - 1)
212 END DO
213
214 ALLOCATE (history%entries(k)%p)
215 history%entries(k)%p = fingerprint
216 IF (PRESENT(id)) &
217 history%entries(k)%id = id
218 history%length = history%length + 1
219
220 IF (debug) THEN
221 ! check history for correct order
222 DO k = 1, history%length
223 !WRITE(*,*) "history: ", k, "Epot",history%entries(k)%p%Epot
224 IF (k > 1) THEN
225 IF (history%entries(k - 1)%p%Epot > history%entries(k)%p%Epot) &
226 cpabort("history_add: history in wrong order")
227 END IF
228 END DO
229 END IF
230
231 CALL timestop(handle)
232 END SUBROUTINE history_add
233
234! **************************************************************************************************
235!> \brief Checks if a given fingerprints is contained in the history.
236!> \param history ...
237!> \param fingerprint ...
238!> \param found ...
239!> \param id ...
240!> \author Ole Schuett
241! **************************************************************************************************
242 SUBROUTINE history_lookup(history, fingerprint, found, id)
243 TYPE(history_type), INTENT(IN) :: history
244 TYPE(history_fingerprint_type), INTENT(IN) :: fingerprint
245 LOGICAL, INTENT(OUT) :: found
246 INTEGER, INTENT(OUT), OPTIONAL :: id
247
248 INTEGER :: found_i, handle, i, k, k_max, k_min
249 REAL(kind=dp) :: best_match, dist, epot
250
251 CALL timeset("glbopt_history_lookup", handle)
252
253 found = .false.
254 IF (PRESENT(id)) id = -1
255 best_match = huge(1.0_dp)
256
257 IF (history%length > 0) THEN
258 epot = fingerprint%Epot
259 k = interpolation_search(history, fingerprint%Epot)
260
261 DO k_min = k - 1, 1, -1
262 IF (history%entries(k_min)%p%Epot < epot - history%E_precision) EXIT
263 END DO
264
265 DO k_max = k, history%length
266 IF (history%entries(k_max)%p%Epot > epot + history%E_precision) EXIT
267 END DO
268
269 k_min = max(k_min + 1, 1)
270 k_max = min(k_max - 1, history%length)
271
272 IF (debug) found_i = -1
273
274 DO i = k_min, k_max
275 dist = fingerprint_distance(fingerprint, history%entries(i)%p)
276 !WRITE(*,*) "entry ", i, " dist: ",dist
277 IF (dist < history%fp_precision .AND. dist < best_match) THEN
278 best_match = dist
279 found = .true.
280 IF (PRESENT(id)) id = history%entries(i)%id
281 IF (debug) found_i = i
282 END IF
283 END DO
284
285 IF (debug) CALL verify_history_lookup(history, fingerprint, found_i)
286 END IF
287
288 CALL timestop(handle)
289
290 END SUBROUTINE history_lookup
291
292! **************************************************************************************************
293!> \brief Helper routine for history_lookup
294!> \param history ...
295!> \param Efind ...
296!> \return ...
297!> \author Ole Schuett
298! **************************************************************************************************
299 FUNCTION interpolation_search(history, Efind) RESULT(res)
300 TYPE(history_type), INTENT(IN) :: history
301 REAL(kind=dp), INTENT(IN) :: efind
302 INTEGER :: res
303
304 INTEGER :: high, low, mid
305 REAL(kind=dp) :: slope
306
307 low = 1
308 high = history%length
309
310 DO WHILE (low < high)
311 !linear interpolation
312 slope = real(high - low, kind=dp)/(history%entries(high)%p%Epot - history%entries(low)%p%Epot)
313 mid = low + int(slope*(efind - history%entries(low)%p%Epot))
314 mid = min(max(mid, low), high)
315
316 IF (history%entries(mid)%p%Epot < efind) THEN
317 low = mid + 1
318 ELSE
319 high = mid - 1
320 END IF
321 END DO
322
323 IF (0 < low .AND. low <= history%length) THEN
324 IF (efind > history%entries(low)%p%Epot) low = low + 1
325 END IF
326
327 res = low
328 END FUNCTION interpolation_search
329
330! **************************************************************************************************
331!> \brief Debugging routine, performs a slow (but robust) linear search.
332!> \param history ...
333!> \param fingerprint ...
334!> \param found_i_ref ...
335!> \author Ole Schuett
336! **************************************************************************************************
337 SUBROUTINE verify_history_lookup(history, fingerprint, found_i_ref)
338 TYPE(history_type), INTENT(IN) :: history
339 TYPE(history_fingerprint_type), INTENT(IN) :: fingerprint
340 INTEGER, INTENT(IN) :: found_i_ref
341
342 INTEGER :: found_i, i
343 REAL(kind=dp) :: best_fp_match, epot_dist, fp_dist
344
345 found_i = -1
346 best_fp_match = huge(1.0_dp)
347
348 DO i = 1, history%length
349 epot_dist = abs(fingerprint%Epot - history%entries(i)%p%Epot)
350 IF (epot_dist > history%E_precision) cycle
351 fp_dist = fingerprint_distance(fingerprint, history%entries(i)%p)
352 !WRITE(*,*) "entry ", i, " dist: ",dist
353 IF (fp_dist < history%fp_precision .AND. fp_dist < best_fp_match) THEN
354 best_fp_match = fp_dist
355 found_i = i
356 END IF
357 END DO
358
359 IF (found_i /= found_i_ref) THEN
360 WRITE (*, *) found_i, found_i_ref
361 cpabort("verify_history_lookup failed")
362 END IF
363
364 END SUBROUTINE verify_history_lookup
365
366! **************************************************************************************************
367!> \brief Finalizes a history.
368!> \param history ...
369!> \author Ole Schuett
370! **************************************************************************************************
371 SUBROUTINE history_finalize(history)
372 TYPE(history_type) :: history
373
374 INTEGER :: i
375
376 DO i = 1, history%length
377 IF (ASSOCIATED(history%entries(i)%p)) &
378 DEALLOCATE (history%entries(i)%p)
379 END DO
380
381 DEALLOCATE (history%entries)
382
383 END SUBROUTINE history_finalize
384
385END MODULE glbopt_history
glbopt_history
History of minima, calculates, stores and compares fingerprints of minima. Used by Minima Hopping and...
Definition glbopt_history.F:13
glbopt_history::history_init
subroutine, public history_init(history, history_section, iw)
Initializes a history.
Definition glbopt_history.F:60
glbopt_history::history_fingerprint
type(history_fingerprint_type) function, public history_fingerprint(epot, pos)
Calculates a fingerprint for a given configuration.
Definition glbopt_history.F:87
glbopt_history::history_lookup
subroutine, public history_lookup(history, fingerprint, found, id)
Checks if a given fingerprints is contained in the history.
Definition glbopt_history.F:243
glbopt_history::debug
logical, parameter debug
Definition glbopt_history.F:48
glbopt_history::history_finalize
subroutine, public history_finalize(history)
Finalizes a history.
Definition glbopt_history.F:372
glbopt_history::history_add
subroutine, public history_add(history, fingerprint, id)
Addes a new fingerprints to the history. Optionally, an abitrary id can be stored alongside the finge...
Definition glbopt_history.F:186
glbopt_history::history_fingerprint_match
logical function, public history_fingerprint_match(history, fp1, fp2)
Checks if two given fingerprints match.
Definition glbopt_history.F:153
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_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
glbopt_history::history_fingerprint_type
Definition glbopt_history.F:22
glbopt_history::history_type
Definition glbopt_history.F:33
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127