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 Control parameters for optimizers that work with CDFT constraints
10 : !> \par History
11 : !> separated from scf_control_types [03.2018]
12 : !> \author Nico Holmberg [03.2018]
13 : ! **************************************************************************************************
14 : MODULE qs_cdft_opt_types
15 :
16 : USE input_constants, ONLY: &
17 : broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
18 : broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
19 : outer_scf_optimizer_broyden, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls
20 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
21 : section_vals_type,&
22 : section_vals_val_get
23 : USE kinds, ONLY: dp
24 : #include "./base/base_uses.f90"
25 :
26 : IMPLICIT NONE
27 :
28 : PRIVATE
29 :
30 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_cdft_opt_types'
31 :
32 : ! Public data types
33 :
34 : PUBLIC :: cdft_opt_type
35 :
36 : ! Public subroutines
37 :
38 : PUBLIC :: cdft_opt_type_create, &
39 : cdft_opt_type_release, &
40 : cdft_opt_type_read, &
41 : cdft_opt_type_write, &
42 : cdft_opt_type_copy
43 :
44 : ! **************************************************************************************************
45 : !> \brief contains the parameters needed by CDFT specific optimizers
46 : !> \param build_jacobian logical which determines if the inverse Jacobian should be computed
47 : !> \param jacobian_step the step size for calculating the finite difference Jacobian
48 : !> \param newton_step the step size used by the Newton optimizer with values between 0 and 1
49 : !> \param newton_step_save permanent copy of the above
50 : !> \param jacobian_type the finite difference scheme to compute the Jacobian
51 : !> \param broyden_type the variant of Broyden's method to use
52 : !> \param jacobian_freq control parameters defining how often the Jacobian is built
53 : !> \param ijacobian counter to track how many SCF iterations/energy evaluations have passed since
54 : !> the last Jacobian rebuild
55 : !> \param broyden_update logical which determines if a Broyden update is needed
56 : !> \param max_ls the maximum number of backtracking line search steps to perform
57 : !> \param continue_ls continue line search until max steps are reached or until the gradient
58 : !> no longer decreases
59 : !> \param factor_ls line search parameter used in generating a new step size
60 : !> \par History
61 : !> created [03.2018]
62 : !> \author Nico Holmberg [03.2018]
63 : ! **************************************************************************************************
64 :
65 : TYPE cdft_opt_type
66 : LOGICAL :: build_jacobian = .FALSE.
67 : LOGICAL :: broyden_update = .FALSE.
68 : LOGICAL :: continue_ls = .FALSE.
69 : LOGICAL :: jacobian_restart = .FALSE.
70 : REAL(KIND=dp) :: newton_step = 0.0_dp
71 : REAL(KIND=dp) :: newton_step_save = 0.0_dp
72 : REAL(KIND=dp) :: factor_ls = 0.0_dp
73 : REAL(KIND=dp), DIMENSION(:), &
74 : ALLOCATABLE :: jacobian_step
75 : REAL(KIND=dp), DIMENSION(:), &
76 : POINTER :: jacobian_vector => NULL()
77 : INTEGER :: jacobian_type = -1
78 : INTEGER :: broyden_type = -1
79 : INTEGER :: jacobian_freq(2) = -1
80 : INTEGER :: ijacobian(2) = -1
81 : INTEGER :: max_ls = -1
82 : END TYPE cdft_opt_type
83 :
84 : CONTAINS
85 :
86 : ! **************************************************************************************************
87 : !> \brief allocates and initializes the CDFT optimizer control object with default values
88 : !> \param cdft_opt_control the object to initialize
89 : !> \par History
90 : !> 03.2018 created [Nico Holmberg]
91 : !> \author Nico Holmberg
92 : ! **************************************************************************************************
93 484 : SUBROUTINE cdft_opt_type_create(cdft_opt_control)
94 :
95 : TYPE(cdft_opt_type), POINTER :: cdft_opt_control
96 :
97 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cdft_opt_type_create'
98 :
99 : INTEGER :: handle
100 :
101 484 : CALL timeset(routineN, handle)
102 :
103 484 : CPASSERT(.NOT. ASSOCIATED(cdft_opt_control))
104 3388 : ALLOCATE (cdft_opt_control)
105 :
106 : ! Load the default values
107 :
108 : cdft_opt_control%jacobian_type = -1
109 : cdft_opt_control%broyden_type = -1
110 1452 : cdft_opt_control%jacobian_freq(:) = 1
111 484 : cdft_opt_control%newton_step = 1.0_dp
112 484 : cdft_opt_control%newton_step_save = 1.0_dp
113 484 : cdft_opt_control%factor_ls = 0.5_dp
114 1452 : cdft_opt_control%ijacobian(:) = 0
115 484 : cdft_opt_control%max_ls = 0
116 : cdft_opt_control%build_jacobian = .FALSE.
117 : cdft_opt_control%broyden_update = .FALSE.
118 : cdft_opt_control%continue_ls = .FALSE.
119 : cdft_opt_control%jacobian_restart = .FALSE.
120 : NULLIFY (cdft_opt_control%jacobian_vector)
121 :
122 484 : CALL timestop(handle)
123 :
124 484 : END SUBROUTINE cdft_opt_type_create
125 :
126 : ! **************************************************************************************************
127 : !> \brief releases the CDFT optimizer control object
128 : !> \param cdft_opt_control the object to release
129 : !> \par History
130 : !> 03.2018 created [Nico Holmberg]
131 : !> \author Nico Holmberg
132 : ! **************************************************************************************************
133 15266 : SUBROUTINE cdft_opt_type_release(cdft_opt_control)
134 :
135 : TYPE(cdft_opt_type), POINTER :: cdft_opt_control
136 :
137 15266 : IF (ASSOCIATED(cdft_opt_control)) THEN
138 484 : IF (ASSOCIATED(cdft_opt_control%jacobian_vector)) &
139 4 : DEALLOCATE (cdft_opt_control%jacobian_vector)
140 484 : IF (ALLOCATED(cdft_opt_control%jacobian_step)) &
141 484 : DEALLOCATE (cdft_opt_control%jacobian_step)
142 :
143 484 : DEALLOCATE (cdft_opt_control)
144 : END IF
145 :
146 15266 : NULLIFY (cdft_opt_control)
147 :
148 15266 : END SUBROUTINE cdft_opt_type_release
149 :
150 : ! **************************************************************************************************
151 : !> \brief reads the parameters of the CDFT optimizer type
152 : !> \param cdft_opt_control the object that will contain the values read
153 : !> \param inp_section the input section that contains the values that are read
154 : !> \par History
155 : !> 03.2018 created [Nico Holmberg]
156 : !> \author Nico Holmberg
157 : ! **************************************************************************************************
158 70 : SUBROUTINE cdft_opt_type_read(cdft_opt_control, inp_section)
159 :
160 : TYPE(cdft_opt_type), POINTER :: cdft_opt_control
161 : TYPE(section_vals_type), POINTER :: inp_section
162 :
163 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cdft_opt_type_read'
164 :
165 : INTEGER :: handle
166 70 : INTEGER, DIMENSION(:), POINTER :: tmplist
167 : LOGICAL :: exists
168 70 : REAL(KIND=dp), DIMENSION(:), POINTER :: rtmplist
169 : TYPE(section_vals_type), POINTER :: cdft_opt_section
170 :
171 70 : CALL timeset(routineN, handle)
172 :
173 70 : CPASSERT(ASSOCIATED(cdft_opt_control))
174 70 : cdft_opt_section => section_vals_get_subs_vals(inp_section, "CDFT_OPT")
175 :
176 : CALL section_vals_val_get(cdft_opt_section, "MAX_LS", &
177 70 : i_val=cdft_opt_control%max_ls)
178 : CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_TYPE", &
179 70 : i_val=cdft_opt_control%jacobian_type)
180 : CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_STEP", &
181 70 : r_vals=rtmplist)
182 210 : ALLOCATE (cdft_opt_control%jacobian_step(SIZE(rtmplist)))
183 284 : cdft_opt_control%jacobian_step(:) = rtmplist
184 : CALL section_vals_val_get(cdft_opt_section, "BROYDEN_TYPE", &
185 70 : i_val=cdft_opt_control%broyden_type)
186 : CALL section_vals_val_get(cdft_opt_section, "CONTINUE_LS", &
187 70 : l_val=cdft_opt_control%continue_ls)
188 : CALL section_vals_val_get(cdft_opt_section, "FACTOR_LS", &
189 70 : r_val=cdft_opt_control%factor_ls)
190 70 : IF (cdft_opt_control%factor_ls .LE. 0.0_dp .OR. &
191 : cdft_opt_control%factor_ls .GE. 1.0_dp) &
192 : CALL cp_abort(__LOCATION__, &
193 0 : "Keyword FACTOR_LS must be between 0.0 and 1.0.")
194 70 : CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_FREQ", explicit=exists)
195 70 : IF (exists) THEN
196 : CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_FREQ", &
197 64 : i_vals=tmplist)
198 64 : IF (SIZE(tmplist) /= 2) &
199 : CALL cp_abort(__LOCATION__, &
200 0 : "Keyword JACOBIAN_FREQ takes exactly two input values.")
201 192 : IF (ANY(tmplist .LT. 0)) &
202 : CALL cp_abort(__LOCATION__, &
203 0 : "Keyword JACOBIAN_FREQ takes only positive values.")
204 64 : IF (ALL(tmplist .EQ. 0)) &
205 : CALL cp_abort(__LOCATION__, &
206 0 : "Both values to keyword JACOBIAN_FREQ cannot be zero.")
207 384 : cdft_opt_control%jacobian_freq(:) = tmplist(1:2)
208 : END IF
209 : CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_RESTART", &
210 70 : l_val=cdft_opt_control%jacobian_restart)
211 70 : IF (cdft_opt_control%jacobian_restart) THEN
212 : CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_VECTOR", &
213 10 : r_vals=rtmplist)
214 30 : ALLOCATE (cdft_opt_control%jacobian_vector(SIZE(rtmplist)))
215 88 : cdft_opt_control%jacobian_vector = rtmplist
216 : END IF
217 :
218 70 : CALL timestop(handle)
219 :
220 140 : END SUBROUTINE cdft_opt_type_read
221 :
222 : ! **************************************************************************************************
223 : !> \brief writes information about the CDFT optimizer object
224 : !> \param cdft_opt_control the CDFT optimizer object
225 : !> \param optimizer the type of optimizer to use
226 : !> \param output_unit the output unit handle
227 : !> \par History
228 : !> 03.2018 created [Nico Holmberg]
229 : !> \author Nico Holmberg
230 : ! **************************************************************************************************
231 60 : SUBROUTINE cdft_opt_type_write(cdft_opt_control, optimizer, output_unit)
232 : TYPE(cdft_opt_type), POINTER :: cdft_opt_control
233 : INTEGER :: optimizer, output_unit
234 :
235 60 : CPASSERT(ASSOCIATED(cdft_opt_control))
236 :
237 73 : SELECT CASE (optimizer)
238 : CASE DEFAULT
239 : ! Do nothing
240 : CASE (outer_scf_optimizer_broyden)
241 13 : WRITE (output_unit, '(T3,A)') "Optimization with Broyden's method"
242 68 : SELECT CASE (cdft_opt_control%broyden_type)
243 : CASE (broyden_type_1)
244 11 : WRITE (output_unit, '(A)') " variant : 1st method"
245 : CASE (broyden_type_1_explicit)
246 1 : WRITE (output_unit, '(A)') " variant : 1st method with explicit initial Jacobian"
247 : CASE (broyden_type_1_ls)
248 0 : WRITE (output_unit, '(A)') " variant : 1st method with backtracking line search"
249 : CASE (broyden_type_1_explicit_ls)
250 : WRITE (output_unit, '(A)') &
251 0 : " variant : 1st method with explicit initial Jacobian"
252 : WRITE (output_unit, '(A)') &
253 0 : " and backtracking line search"
254 : CASE (broyden_type_2)
255 1 : WRITE (output_unit, '(A)') " variant : 2nd method"
256 : CASE (broyden_type_2_explicit)
257 0 : WRITE (output_unit, '(A)') " variant : 2nd method with explicit initial Jacobian"
258 : CASE (broyden_type_2_ls)
259 0 : WRITE (output_unit, '(A)') " variant : 2nd method with backtracking line search"
260 : CASE (broyden_type_2_explicit_ls)
261 : WRITE (output_unit, '(A)') &
262 0 : " variant : 2nd method with explicit initial Jacobian"
263 : WRITE (output_unit, '(A)') &
264 13 : " and backtracking line search"
265 : END SELECT
266 : CASE (outer_scf_optimizer_newton)
267 44 : WRITE (output_unit, '(T3,A)') "Optimization with Newton's method"
268 : CASE (outer_scf_optimizer_newton_ls)
269 60 : WRITE (output_unit, '(T3,A)') "Optimization with Newton's method using backtracking line search"
270 : END SELECT
271 120 : SELECT CASE (optimizer)
272 : CASE DEFAULT
273 : ! Do nothing
274 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls)
275 60 : IF (cdft_opt_control%jacobian_freq(2) > 0) THEN
276 : WRITE (output_unit, '(T6,A,I4,A)') &
277 56 : "The Jacobian is restarted every ", cdft_opt_control%jacobian_freq(2), " energy evaluation"
278 56 : IF (cdft_opt_control%jacobian_freq(1) > 0) &
279 : WRITE (output_unit, '(T29,A,I4,A)') &
280 56 : "or every ", cdft_opt_control%jacobian_freq(1), " CDFT SCF iteration"
281 : ELSE
282 : WRITE (output_unit, '(T6,A,I4,A)') &
283 4 : "The Jacobian is restarted every ", cdft_opt_control%jacobian_freq(1), " CDFT SCF iteration"
284 : END IF
285 : WRITE (output_unit, '(T3,A,F8.4)') &
286 120 : "Optimizer step size: ", cdft_opt_control%newton_step_save
287 : END SELECT
288 :
289 60 : END SUBROUTINE cdft_opt_type_write
290 :
291 : ! **************************************************************************************************
292 : !> \brief copies settings between two CDFT optimizer control objects retaining both
293 : !> \param new the object where to copy the settings
294 : !> \param old the object from where to copy the settings
295 : !> \par History
296 : !> 03.2018 created [Nico Holmberg]
297 : !> \author Nico Holmberg
298 : ! **************************************************************************************************
299 1498 : SUBROUTINE cdft_opt_type_copy(new, old)
300 :
301 : TYPE(cdft_opt_type), POINTER :: new, old
302 :
303 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cdft_opt_type_copy'
304 :
305 : INTEGER :: handle
306 :
307 : ! Do nothing if cdft_opt_type is not allocated
308 : ! this happens if CDFT is performed with an optimizer other than Broyden/Newton
309 1498 : IF (.NOT. ASSOCIATED(old)) RETURN
310 :
311 758 : CALL timeset(routineN, handle)
312 :
313 758 : IF (.NOT. ASSOCIATED(new)) CALL cdft_opt_type_create(new)
314 758 : new%max_ls = old%max_ls
315 758 : new%continue_ls = old%continue_ls
316 758 : new%factor_ls = old%factor_ls
317 758 : new%jacobian_type = old%jacobian_type
318 3790 : new%jacobian_freq(:) = old%jacobian_freq(:)
319 758 : new%newton_step = old%newton_step
320 758 : new%newton_step_save = old%newton_step_save
321 3790 : new%ijacobian(:) = old%ijacobian(:)
322 758 : new%build_jacobian = old%build_jacobian
323 758 : new%broyden_type = old%broyden_type
324 758 : new%broyden_update = old%broyden_update
325 758 : IF (ALLOCATED(new%jacobian_step)) DEALLOCATE (new%jacobian_step)
326 2274 : ALLOCATE (new%jacobian_step(SIZE(old%jacobian_step)))
327 2334 : new%jacobian_step(:) = old%jacobian_step
328 758 : IF (old%jacobian_restart) THEN
329 : ! Transfer restart vector for inverse Jacobian matrix
330 : ! (qs_calculate_inverse_jacobian handles deallocation of transferred vector)
331 30 : new%jacobian_restart = .TRUE.
332 90 : ALLOCATE (new%jacobian_vector(SIZE(old%jacobian_vector)))
333 234 : new%jacobian_vector = old%jacobian_vector
334 30 : DEALLOCATE (old%jacobian_vector)
335 30 : old%jacobian_restart = .FALSE.
336 : END IF
337 :
338 758 : CALL timestop(handle)
339 :
340 758 : END SUBROUTINE cdft_opt_type_copy
341 :
342 0 : END MODULE qs_cdft_opt_types
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