Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
10 : !> \par History
11 : !> - Separated some routines from qs_scf (03.2018) [Nico Holmberg]
12 : !> \author Nico Holmberg (03.2018)
13 : ! **************************************************************************************************
14 : MODULE qs_cdft_scf_utils
15 : USE cp_control_types, ONLY: dft_control_type
16 : USE cp_files, ONLY: close_file,&
17 : open_file
18 : USE cp_log_handling, ONLY: cp_logger_create,&
19 : cp_logger_type,&
20 : cp_to_string
21 : USE input_constants, ONLY: &
22 : broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
23 : broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
24 : jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, jacobian_fd2, &
25 : jacobian_fd2_backward, outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
26 : outer_scf_optimizer_newton_ls
27 : USE kinds, ONLY: default_path_length,&
28 : dp
29 : USE mathlib, ONLY: invert_matrix
30 : USE message_passing, ONLY: mp_para_env_type
31 : USE qs_environment_types, ONLY: get_qs_env,&
32 : qs_environment_type
33 : USE qs_scf_types, ONLY: qs_scf_env_type
34 : USE scf_control_types, ONLY: scf_control_type
35 : #include "./base/base_uses.f90"
36 :
37 : IMPLICIT NONE
38 :
39 : PRIVATE
40 :
41 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_cdft_scf_utils'
42 :
43 : PUBLIC :: prepare_jacobian_stencil, build_diagonal_jacobian, &
44 : restart_inverse_jacobian, print_inverse_jacobian, &
45 : create_tmp_logger, initialize_inverse_jacobian
46 :
47 : CONTAINS
48 :
49 : ! **************************************************************************************************
50 : !> \brief Prepares the finite difference stencil for computing the Jacobian. The constraints
51 : !> are re-evaluated by perturbing each constraint.
52 : !> \param qs_env the qs_env where to build the Jacobian
53 : !> \param output_unit the output unit number
54 : !> \param nwork the number of perturbations to take in the negative direction
55 : !> \param pwork the number of perturbations to take in the positive direction
56 : !> \param coeff list of coefficients that determine how to sum up the various perturbations
57 : !> \param step_multiplier list of values that determine how large steps to take for each perturbatio
58 : !> \param dh total length of the interval to use for computing the finite difference derivatives
59 : !> \par History
60 : !> 03.2018 created [Nico Holmberg]
61 : ! **************************************************************************************************
62 62 : SUBROUTINE prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, &
63 : coeff, step_multiplier, dh)
64 : TYPE(qs_environment_type), POINTER :: qs_env
65 : INTEGER :: output_unit, nwork, pwork
66 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, step_multiplier, dh
67 :
68 : CHARACTER(len=15) :: fmt_code
69 : INTEGER :: ivar
70 : TYPE(dft_control_type), POINTER :: dft_control
71 : TYPE(qs_scf_env_type), POINTER :: scf_env
72 : TYPE(scf_control_type), POINTER :: scf_control
73 :
74 62 : NULLIFY (scf_env, scf_control, dft_control)
75 :
76 62 : CPASSERT(ASSOCIATED(qs_env))
77 : CALL get_qs_env(qs_env, scf_env=scf_env, &
78 : scf_control=scf_control, &
79 62 : dft_control=dft_control)
80 :
81 4 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) /= 1 .AND. &
82 62 : SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) /= SIZE(scf_env%outer_scf%variables, 1)) THEN
83 : CALL cp_abort(__LOCATION__, &
84 : cp_to_string(SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step))// &
85 : " values passed to keyword JACOBIAN_STEP, expected 1 or "// &
86 0 : cp_to_string(SIZE(scf_env%outer_scf%variables, 1)))
87 : END IF
88 :
89 186 : ALLOCATE (dh(SIZE(scf_env%outer_scf%variables, 1)))
90 62 : IF (SIZE(dh) /= SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step)) THEN
91 60 : DO ivar = 1, SIZE(dh)
92 60 : dh(ivar) = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
93 : END DO
94 : ELSE
95 88 : dh(:) = scf_control%outer_scf%cdft_opt_control%jacobian_step
96 : END IF
97 :
98 62 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%jacobian_type)
99 : CASE DEFAULT
100 : CALL cp_abort(__LOCATION__, &
101 : "Unknown Jacobian type: "// &
102 0 : cp_to_string(scf_control%outer_scf%cdft_opt_control%jacobian_type))
103 : CASE (jacobian_fd1)
104 : ! f'(x0) = [ f(x0+h) - f(x0) ] / h
105 48 : nwork = 0
106 48 : pwork = 1
107 48 : ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
108 48 : coeff(nwork) = -1.0_dp
109 48 : coeff(pwork) = 1.0_dp
110 144 : step_multiplier = 1.0_dp
111 : CASE (jacobian_fd1_backward)
112 : ! f'(x0) = [ f(x0) - f(x0-h) ] / h
113 2 : nwork = -1
114 2 : pwork = 0
115 2 : ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
116 2 : coeff(nwork) = -1.0_dp
117 2 : coeff(pwork) = 1.0_dp
118 6 : step_multiplier = -1.0_dp
119 : CASE (jacobian_fd2)
120 : ! f'(x0) = [ -f(x0+2h) + 4f(x0+h) - 3f(x0) ] / 2h
121 2 : nwork = 0
122 2 : pwork = 2
123 2 : ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
124 2 : coeff(0) = -3.0_dp
125 2 : coeff(1) = 4.0_dp
126 2 : coeff(2) = -1.0_dp
127 2 : step_multiplier(0) = 0.0_dp
128 2 : step_multiplier(1) = 1.0_dp
129 2 : step_multiplier(2) = 2.0_dp
130 4 : dh(:) = 2.0_dp*dh(:)
131 : CASE (jacobian_fd2_backward)
132 : ! f'(x0) = [ 3f(x0) - 4f(x0-h) + f(x0-2h) ] / 2h
133 8 : nwork = -2
134 8 : pwork = 0
135 8 : ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
136 8 : coeff(0) = 3.0_dp
137 8 : coeff(-1) = -4.0_dp
138 8 : coeff(-2) = 1.0_dp
139 8 : step_multiplier(0) = 0.0_dp
140 8 : step_multiplier(-1) = -1.0_dp
141 8 : step_multiplier(-2) = -2.0_dp
142 16 : dh(:) = 2.0_dp*dh(:)
143 : CASE (jacobian_fd1_central)
144 : ! f'(x0) = [ f(x0+h) - f(x0-h) ] / 2h
145 2 : nwork = -1
146 2 : pwork = 1
147 2 : ALLOCATE (coeff(nwork:pwork), step_multiplier(nwork:pwork))
148 2 : coeff(0) = 0.0_dp
149 2 : coeff(nwork) = -1.0_dp
150 2 : coeff(pwork) = 1.0_dp
151 2 : step_multiplier(0) = 0.0_dp
152 2 : step_multiplier(nwork) = -1.0_dp
153 2 : step_multiplier(pwork) = 1.0_dp
154 66 : dh(:) = 2.0_dp*dh(:)
155 : END SELECT
156 : ! Print some info
157 62 : IF (output_unit > 0) THEN
158 : WRITE (output_unit, FMT="(/,A)") &
159 31 : " ================================== JACOBIAN CALCULATION ================================="
160 : WRITE (output_unit, FMT="(A)") &
161 31 : " Evaluating inverse Jacobian using finite differences"
162 : WRITE (output_unit, '(A,I10,A,I10)') &
163 31 : " Energy evaluation: ", dft_control%qs_control%cdft_control%ienergy, &
164 62 : ", CDFT SCF iteration: ", scf_env%outer_scf%iter_count
165 55 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%jacobian_type)
166 : CASE (jacobian_fd1)
167 24 : WRITE (output_unit, '(A)') " Type : First order forward difference"
168 : CASE (jacobian_fd1_backward)
169 1 : WRITE (output_unit, '(A)') " Type : First order backward difference"
170 : CASE (jacobian_fd2)
171 1 : WRITE (output_unit, '(A)') " Type : Second order forward difference"
172 : CASE (jacobian_fd2_backward)
173 4 : WRITE (output_unit, '(A)') " Type : Second order backward difference"
174 : CASE (jacobian_fd1_central)
175 1 : WRITE (output_unit, '(A)') " Type : First order central difference"
176 : CASE DEFAULT
177 : CALL cp_abort(__LOCATION__, "Unknown Jacobian type: "// &
178 31 : cp_to_string(scf_control%outer_scf%cdft_opt_control%jacobian_type))
179 : END SELECT
180 31 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
181 58 : WRITE (output_unit, '(A,ES12.4)') " Step size : ", scf_control%outer_scf%cdft_opt_control%jacobian_step
182 : ELSE
183 : WRITE (output_unit, '(A,ES12.4,A)') &
184 2 : " Step sizes : ", scf_control%outer_scf%cdft_opt_control%jacobian_step(1), ' (constraint 1)'
185 2 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) < 10) THEN
186 2 : fmt_code = '(ES34.4,A,I2,A)'
187 : ELSE
188 0 : fmt_code = '(ES34.4,A,I3,A)'
189 : END IF
190 4 : DO ivar = 2, SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step)
191 4 : WRITE (output_unit, fmt_code) scf_control%outer_scf%cdft_opt_control%jacobian_step(ivar), " (constraint", ivar, ")"
192 : END DO
193 : END IF
194 : END IF
195 :
196 62 : END SUBROUTINE prepare_jacobian_stencil
197 : ! **************************************************************************************************
198 : !> \brief Builds a strictly diagonal inverse Jacobian from MD/SCF history.
199 : !> \param qs_env the qs_environment_type where to compute the Jacobian
200 : !> \param used_history flag that determines if history was actually used to prepare the Jacobian
201 : !> \par History
202 : !> 03.2018 created [Nico Holmberg]
203 : ! **************************************************************************************************
204 14 : SUBROUTINE build_diagonal_jacobian(qs_env, used_history)
205 : TYPE(qs_environment_type), POINTER :: qs_env
206 : LOGICAL :: used_history
207 :
208 : INTEGER :: i, ihistory, nvar, outer_scf_ihistory
209 : LOGICAL :: use_md_history
210 : REAL(KIND=dp) :: inv_error
211 14 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
212 14 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, inv_jacobian, &
213 14 : variable_history
214 : TYPE(qs_scf_env_type), POINTER :: scf_env
215 : TYPE(scf_control_type), POINTER :: scf_control
216 :
217 14 : NULLIFY (scf_control, scf_env)
218 :
219 : CALL get_qs_env(qs_env, scf_env=scf_env, &
220 : scf_control=scf_control, &
221 14 : outer_scf_ihistory=outer_scf_ihistory)
222 14 : ihistory = scf_env%outer_scf%iter_count
223 :
224 14 : IF (outer_scf_ihistory >= 3 .AND. .NOT. used_history) THEN
225 : ! First, lets try using the history from previous energy evaluations
226 : CALL get_qs_env(qs_env, gradient_history=gradient_history, &
227 0 : variable_history=variable_history)
228 0 : nvar = SIZE(scf_env%outer_scf%variables, 1)
229 0 : use_md_history = .TRUE.
230 : ! Check that none of the history values are identical in which case we should try something different
231 0 : DO i = 1, nvar
232 0 : IF (ABS(variable_history(i, 2) - variable_history(i, 1)) < 1.0E-12_dp) THEN
233 0 : use_md_history = .FALSE.
234 : END IF
235 : END DO
236 0 : IF (use_md_history) THEN
237 0 : ALLOCATE (jacobian(nvar, nvar))
238 0 : DO i = 1, nvar
239 : jacobian(i, i) = (gradient_history(i, 2) - gradient_history(i, 1))/ &
240 0 : (variable_history(i, 2) - variable_history(i, 1))
241 : END DO
242 0 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
243 0 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
244 : END IF
245 0 : inv_jacobian => scf_env%outer_scf%inv_jacobian
246 0 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
247 0 : DEALLOCATE (jacobian)
248 : ! Mark that an inverse Jacobian was just built and the next outer_loop_optimize should not perform
249 : ! a Broyden update of it
250 0 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
251 : ! Mark that the MD history has been used and should not be reused anymore on this energy evaluation
252 0 : used_history = .TRUE.
253 : END IF
254 : END IF
255 14 : IF (ihistory >= 2 .AND. .NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
256 : ! Next, try history from current SCF procedure
257 7 : nvar = SIZE(scf_env%outer_scf%variables, 1)
258 7 : IF (SIZE(scf_env%outer_scf%gradient, 2) < 3) THEN
259 : CALL cp_abort(__LOCATION__, &
260 : "Keyword EXTRAPOLATION_ORDER in section OUTER_SCF must be greater than or equal "// &
261 0 : "to 3 for optimizers that build the Jacobian from SCF history.")
262 : END IF
263 28 : ALLOCATE (jacobian(nvar, nvar))
264 15 : DO i = 1, nvar
265 : jacobian(i, i) = (scf_env%outer_scf%gradient(i, ihistory) - scf_env%outer_scf%gradient(i, ihistory - 1))/ &
266 15 : (scf_env%outer_scf%variables(i, ihistory) - scf_env%outer_scf%variables(i, ihistory - 1))
267 : END DO
268 7 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
269 21 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
270 : END IF
271 7 : inv_jacobian => scf_env%outer_scf%inv_jacobian
272 7 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
273 6 : DEALLOCATE (jacobian)
274 13 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
275 : ELSE
276 : ! No history => will fall back to SD optimizer in outer_loop_optimize
277 : END IF
278 :
279 27 : END SUBROUTINE build_diagonal_jacobian
280 :
281 : ! **************************************************************************************************
282 : !> \brief Restarts the finite difference inverse Jacobian.
283 : !> \param qs_env the qs_environment_type where to compute the Jacobian
284 : !> \par History
285 : !> 03.2018 created [Nico Holmberg]
286 : ! **************************************************************************************************
287 6 : SUBROUTINE restart_inverse_jacobian(qs_env)
288 : TYPE(qs_environment_type), POINTER :: qs_env
289 :
290 : INTEGER :: i, iwork, j, nvar
291 6 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: inv_jacobian
292 : TYPE(qs_scf_env_type), POINTER :: scf_env
293 : TYPE(scf_control_type), POINTER :: scf_control
294 :
295 6 : NULLIFY (scf_env, scf_control)
296 0 : CPASSERT(ASSOCIATED(qs_env))
297 6 : CALL get_qs_env(qs_env, scf_env=scf_env, scf_control=scf_control)
298 :
299 6 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control%jacobian_vector))
300 6 : nvar = SIZE(scf_env%outer_scf%variables, 1)
301 6 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_vector) /= nvar**2) THEN
302 : CALL cp_abort(__LOCATION__, &
303 0 : "Too many or too few values defined for restarting inverse Jacobian.")
304 : END IF
305 6 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
306 24 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
307 : END IF
308 6 : inv_jacobian => scf_env%outer_scf%inv_jacobian
309 6 : iwork = 1
310 16 : DO i = 1, nvar
311 34 : DO j = 1, nvar
312 18 : inv_jacobian(i, j) = scf_control%outer_scf%cdft_opt_control%jacobian_vector(iwork)
313 28 : iwork = iwork + 1
314 : END DO
315 : END DO
316 6 : DEALLOCATE (scf_control%outer_scf%cdft_opt_control%jacobian_vector)
317 6 : scf_control%outer_scf%cdft_opt_control%jacobian_restart = .FALSE.
318 6 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
319 6 : scf_env%outer_scf%deallocate_jacobian = .FALSE.
320 :
321 6 : END SUBROUTINE restart_inverse_jacobian
322 :
323 : ! **************************************************************************************************
324 : !> \brief Prints the finite difference inverse Jacobian to file
325 : !> \param logger the default IO logger
326 : !> \param inv_jacobian the inverse Jacobian matrix
327 : !> \param iter_count the iteration number
328 : !> \par History
329 : !> 03.2018 created [Nico Holmberg]
330 : ! **************************************************************************************************
331 110 : SUBROUTINE print_inverse_jacobian(logger, inv_jacobian, iter_count)
332 : TYPE(cp_logger_type), POINTER :: logger
333 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
334 : POINTER :: inv_jacobian
335 : INTEGER :: iter_count
336 :
337 : CHARACTER(len=default_path_length) :: project_name
338 : INTEGER :: i, j, lp, nvar, output_unit
339 :
340 55 : nvar = SIZE(inv_jacobian, 1)
341 55 : project_name = logger%iter_info%project_name
342 55 : lp = LEN_TRIM(project_name)
343 55 : project_name(lp + 1:LEN(project_name)) = ".inverseJacobian"
344 : CALL open_file(file_name=project_name, &
345 : file_status="UNKNOWN", &
346 : file_action="WRITE", &
347 : file_position="APPEND", &
348 55 : unit_number=output_unit)
349 55 : WRITE (output_unit, FMT="(/,A)") "Inverse Jacobian matrix in row major order"
350 55 : WRITE (output_unit, FMT="(A,I10)") "Iteration: ", iter_count
351 138 : DO i = 1, nvar
352 277 : DO j = 1, nvar
353 222 : WRITE (output_unit, *) inv_jacobian(i, j)
354 : END DO
355 : END DO
356 55 : CALL close_file(unit_number=output_unit)
357 :
358 55 : END SUBROUTINE print_inverse_jacobian
359 :
360 : ! **************************************************************************************************
361 : !> \brief Creates a temporary logger for redirecting output to a new file
362 : !> \param para_env the para_env
363 : !> \param project_name the project basename
364 : !> \param suffix the suffix
365 : !> \param output_unit the default unit number for the newly created temporary logger
366 : !> \param tmp_logger pointer to the newly created temporary logger
367 : !> \par History
368 : !> 03.2018 created [Nico Holmberg]
369 : ! **************************************************************************************************
370 70 : SUBROUTINE create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
371 : TYPE(mp_para_env_type), POINTER :: para_env
372 : CHARACTER(len=*) :: project_name, suffix
373 : INTEGER, INTENT(OUT) :: output_unit
374 : TYPE(cp_logger_type), INTENT(OUT), POINTER :: tmp_logger
375 :
376 : INTEGER :: lp
377 :
378 105 : IF (para_env%is_source()) THEN
379 35 : lp = LEN_TRIM(project_name)
380 35 : project_name(lp + 1:LEN(project_name)) = suffix
381 : CALL open_file(file_name=project_name, file_status="UNKNOWN", &
382 : file_action="WRITE", file_position="APPEND", &
383 35 : unit_number=output_unit)
384 : ELSE
385 35 : output_unit = -1
386 : END IF
387 : CALL cp_logger_create(tmp_logger, &
388 : para_env=para_env, &
389 : default_global_unit_nr=output_unit, &
390 70 : close_global_unit_on_dealloc=.FALSE.)
391 :
392 70 : END SUBROUTINE create_tmp_logger
393 :
394 : ! **************************************************************************************************
395 : !> \brief Checks if the inverse Jacobian should be calculated and initializes the calculation
396 : !> \param scf_control the scf_control that holds the Jacobian settings
397 : !> \param scf_env the scf_env that holds the CDFT iteration information
398 : !> \param explicit_jacobian flag that determines if the finite difference Jacobian is needed
399 : !> \param should_build flag that determines if the Jacobian should be built
400 : !> \param used_history flag that determines if SCF history has been used to build a Jacobian
401 : !> \par History
402 : !> 03.2018 created [Nico Holmberg]
403 : ! **************************************************************************************************
404 114 : SUBROUTINE initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, &
405 : should_build, used_history)
406 : TYPE(scf_control_type), POINTER :: scf_control
407 : TYPE(qs_scf_env_type), POINTER :: scf_env
408 : LOGICAL :: explicit_jacobian, should_build, &
409 : used_history
410 :
411 114 : CPASSERT(ASSOCIATED(scf_control))
412 114 : CPASSERT(ASSOCIATED(scf_env))
413 :
414 114 : SELECT CASE (scf_control%outer_scf%optimizer)
415 : CASE DEFAULT
416 0 : CPABORT("Noncompatible optimizer requested.")
417 : CASE (outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls)
418 94 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
419 94 : scf_control%outer_scf%cdft_opt_control%build_jacobian = .TRUE.
420 94 : explicit_jacobian = .TRUE.
421 : CASE (outer_scf_optimizer_broyden)
422 20 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
423 114 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
424 : CASE (broyden_type_1, broyden_type_2, broyden_type_1_ls, broyden_type_2_ls)
425 16 : scf_control%outer_scf%cdft_opt_control%build_jacobian = .TRUE.
426 16 : explicit_jacobian = .FALSE.
427 : CASE (broyden_type_1_explicit, broyden_type_2_explicit, broyden_type_1_explicit_ls, broyden_type_2_explicit_ls)
428 4 : scf_control%outer_scf%cdft_opt_control%build_jacobian = .TRUE.
429 20 : explicit_jacobian = .TRUE.
430 : END SELECT
431 : END SELECT
432 114 : IF (scf_control%outer_scf%cdft_opt_control%build_jacobian) THEN
433 : ! Reset counter
434 114 : IF (scf_env%outer_scf%iter_count == 1) scf_control%outer_scf%cdft_opt_control%ijacobian(1) = 0
435 : ! Check if an old Jacobian can be reused avoiding a rebuild
436 114 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
437 : ! Rebuild if number of previous energy evaluations exceeds limit
438 : IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) >= &
439 60 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. .NOT. used_history .AND. &
440 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) THEN
441 4 : should_build = .TRUE.
442 : ! Zero the corresponding counters
443 12 : scf_control%outer_scf%cdft_opt_control%ijacobian(:) = 0
444 : ! Rebuild if number of previous SCF iterations exceeds limit (on this energy eval)
445 : ELSE IF (scf_control%outer_scf%cdft_opt_control%ijacobian(1) >= &
446 56 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(1) .AND. &
447 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(1) > 0) THEN
448 24 : should_build = .TRUE.
449 : ! Zero the corresponding counter
450 24 : scf_control%outer_scf%cdft_opt_control%ijacobian(1) = 0
451 : END IF
452 60 : IF (should_build) DEALLOCATE (scf_env%outer_scf%inv_jacobian)
453 : ELSE
454 54 : should_build = .TRUE.
455 : ! Zero the counter
456 162 : scf_control%outer_scf%cdft_opt_control%ijacobian(:) = 0
457 : END IF
458 : END IF
459 :
460 114 : END SUBROUTINE initialize_inverse_jacobian
461 :
462 : END MODULE qs_cdft_scf_utils
|
