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qs_cdft_opt_types.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 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! **************************************************************************************************
14MODULE 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
84CONTAINS
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 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 CALL timeset(routinen, handle)
102
103 cpassert(.NOT. ASSOCIATED(cdft_opt_control))
104 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 cdft_opt_control%jacobian_freq(:) = 1
111 cdft_opt_control%newton_step = 1.0_dp
112 cdft_opt_control%newton_step_save = 1.0_dp
113 cdft_opt_control%factor_ls = 0.5_dp
114 cdft_opt_control%ijacobian(:) = 0
115 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 CALL timestop(handle)
123
124 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 SUBROUTINE cdft_opt_type_release(cdft_opt_control)
134
135 TYPE(cdft_opt_type), POINTER :: cdft_opt_control
136
137 IF (ASSOCIATED(cdft_opt_control)) THEN
138 IF (ASSOCIATED(cdft_opt_control%jacobian_vector)) &
139 DEALLOCATE (cdft_opt_control%jacobian_vector)
140 IF (ALLOCATED(cdft_opt_control%jacobian_step)) &
141 DEALLOCATE (cdft_opt_control%jacobian_step)
142
143 DEALLOCATE (cdft_opt_control)
144 END IF
145
146 NULLIFY (cdft_opt_control)
147
148 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 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 INTEGER, DIMENSION(:), POINTER :: tmplist
167 LOGICAL :: exists
168 REAL(kind=dp), DIMENSION(:), POINTER :: rtmplist
169 TYPE(section_vals_type), POINTER :: cdft_opt_section
170
171 CALL timeset(routinen, handle)
172
173 cpassert(ASSOCIATED(cdft_opt_control))
174 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 i_val=cdft_opt_control%max_ls)
178 CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_TYPE", &
179 i_val=cdft_opt_control%jacobian_type)
180 CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_STEP", &
181 r_vals=rtmplist)
182 ALLOCATE (cdft_opt_control%jacobian_step(SIZE(rtmplist)))
183 cdft_opt_control%jacobian_step(:) = rtmplist
184 CALL section_vals_val_get(cdft_opt_section, "BROYDEN_TYPE", &
185 i_val=cdft_opt_control%broyden_type)
186 CALL section_vals_val_get(cdft_opt_section, "CONTINUE_LS", &
187 l_val=cdft_opt_control%continue_ls)
188 CALL section_vals_val_get(cdft_opt_section, "FACTOR_LS", &
189 r_val=cdft_opt_control%factor_ls)
190 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 "Keyword FACTOR_LS must be between 0.0 and 1.0.")
194 CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_FREQ", explicit=exists)
195 IF (exists) THEN
196 CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_FREQ", &
197 i_vals=tmplist)
198 IF (SIZE(tmplist) /= 2) &
199 CALL cp_abort(__location__, &
200 "Keyword JACOBIAN_FREQ takes exactly two input values.")
201 IF (any(tmplist .LT. 0)) &
202 CALL cp_abort(__location__, &
203 "Keyword JACOBIAN_FREQ takes only positive values.")
204 IF (all(tmplist .EQ. 0)) &
205 CALL cp_abort(__location__, &
206 "Both values to keyword JACOBIAN_FREQ cannot be zero.")
207 cdft_opt_control%jacobian_freq(:) = tmplist(1:2)
208 END IF
209 CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_RESTART", &
210 l_val=cdft_opt_control%jacobian_restart)
211 IF (cdft_opt_control%jacobian_restart) THEN
212 CALL section_vals_val_get(cdft_opt_section, "JACOBIAN_VECTOR", &
213 r_vals=rtmplist)
214 ALLOCATE (cdft_opt_control%jacobian_vector(SIZE(rtmplist)))
215 cdft_opt_control%jacobian_vector = rtmplist
216 END IF
217
218 CALL timestop(handle)
219
220 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 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 cpassert(ASSOCIATED(cdft_opt_control))
236
237 SELECT CASE (optimizer)
238 CASE DEFAULT
239 ! Do nothing
240 CASE (outer_scf_optimizer_broyden)
241 WRITE (output_unit, '(T3,A)') "Optimization with Broyden's method"
242 SELECT CASE (cdft_opt_control%broyden_type)
243 CASE (broyden_type_1)
244 WRITE (output_unit, '(A)') " variant : 1st method"
245 CASE (broyden_type_1_explicit)
246 WRITE (output_unit, '(A)') " variant : 1st method with explicit initial Jacobian"
247 CASE (broyden_type_1_ls)
248 WRITE (output_unit, '(A)') " variant : 1st method with backtracking line search"
249 CASE (broyden_type_1_explicit_ls)
250 WRITE (output_unit, '(A)') &
251 " variant : 1st method with explicit initial Jacobian"
252 WRITE (output_unit, '(A)') &
253 " and backtracking line search"
254 CASE (broyden_type_2)
255 WRITE (output_unit, '(A)') " variant : 2nd method"
256 CASE (broyden_type_2_explicit)
257 WRITE (output_unit, '(A)') " variant : 2nd method with explicit initial Jacobian"
258 CASE (broyden_type_2_ls)
259 WRITE (output_unit, '(A)') " variant : 2nd method with backtracking line search"
260 CASE (broyden_type_2_explicit_ls)
261 WRITE (output_unit, '(A)') &
262 " variant : 2nd method with explicit initial Jacobian"
263 WRITE (output_unit, '(A)') &
264 " and backtracking line search"
265 END SELECT
266 CASE (outer_scf_optimizer_newton)
267 WRITE (output_unit, '(T3,A)') "Optimization with Newton's method"
268 CASE (outer_scf_optimizer_newton_ls)
269 WRITE (output_unit, '(T3,A)') "Optimization with Newton's method using backtracking line search"
270 END SELECT
271 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 IF (cdft_opt_control%jacobian_freq(2) > 0) THEN
276 WRITE (output_unit, '(T6,A,I4,A)') &
277 "The Jacobian is restarted every ", cdft_opt_control%jacobian_freq(2), " energy evaluation"
278 IF (cdft_opt_control%jacobian_freq(1) > 0) &
279 WRITE (output_unit, '(T29,A,I4,A)') &
280 "or every ", cdft_opt_control%jacobian_freq(1), " CDFT SCF iteration"
281 ELSE
282 WRITE (output_unit, '(T6,A,I4,A)') &
283 "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 "Optimizer step size: ", cdft_opt_control%newton_step_save
287 END SELECT
288
289 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 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 IF (.NOT. ASSOCIATED(old)) RETURN
310
311 CALL timeset(routinen, handle)
312
313 IF (.NOT. ASSOCIATED(new)) CALL cdft_opt_type_create(new)
314 new%max_ls = old%max_ls
315 new%continue_ls = old%continue_ls
316 new%factor_ls = old%factor_ls
317 new%jacobian_type = old%jacobian_type
318 new%jacobian_freq(:) = old%jacobian_freq(:)
319 new%newton_step = old%newton_step
320 new%newton_step_save = old%newton_step_save
321 new%ijacobian(:) = old%ijacobian(:)
322 new%build_jacobian = old%build_jacobian
323 new%broyden_type = old%broyden_type
324 new%broyden_update = old%broyden_update
325 IF (ALLOCATED(new%jacobian_step)) DEALLOCATE (new%jacobian_step)
326 ALLOCATE (new%jacobian_step(SIZE(old%jacobian_step)))
327 new%jacobian_step(:) = old%jacobian_step
328 IF (old%jacobian_restart) THEN
329 ! Transfer restart vector for inverse Jacobian matrix
330 ! (qs_calculate_inverse_jacobian handles deallocation of transferred vector)
331 new%jacobian_restart = .true.
332 ALLOCATE (new%jacobian_vector(SIZE(old%jacobian_vector)))
333 new%jacobian_vector = old%jacobian_vector
334 DEALLOCATE (old%jacobian_vector)
335 old%jacobian_restart = .false.
336 END IF
337
338 CALL timestop(handle)
339
340 END SUBROUTINE cdft_opt_type_copy
341
342END MODULE qs_cdft_opt_types
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:743
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:743
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:743
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:743
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:733
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:743
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:743
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:743
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:733
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:733
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:743
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_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
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
qs_cdft_opt_types
Control parameters for optimizers that work with CDFT constraints.
Definition qs_cdft_opt_types.F:14
qs_cdft_opt_types::cdft_opt_type_create
subroutine, public cdft_opt_type_create(cdft_opt_control)
allocates and initializes the CDFT optimizer control object with default values
Definition qs_cdft_opt_types.F:94
qs_cdft_opt_types::cdft_opt_type_release
subroutine, public cdft_opt_type_release(cdft_opt_control)
releases the CDFT optimizer control object
Definition qs_cdft_opt_types.F:134
qs_cdft_opt_types::cdft_opt_type_copy
subroutine, public cdft_opt_type_copy(new, old)
copies settings between two CDFT optimizer control objects retaining both
Definition qs_cdft_opt_types.F:300
qs_cdft_opt_types::cdft_opt_type_read
subroutine, public cdft_opt_type_read(cdft_opt_control, inp_section)
reads the parameters of the CDFT optimizer type
Definition qs_cdft_opt_types.F:159
qs_cdft_opt_types::cdft_opt_type_write
subroutine, public cdft_opt_type_write(cdft_opt_control, optimizer, output_unit)
writes information about the CDFT optimizer object
Definition qs_cdft_opt_types.F:232
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
qs_cdft_opt_types::cdft_opt_type
contains the parameters needed by CDFT specific optimizers
Definition qs_cdft_opt_types.F:65