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 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 : get_unit_number,&
18 : open_file
19 : USE cp_log_handling, ONLY: cp_logger_create,&
20 : cp_logger_type,&
21 : cp_to_string
22 : USE input_constants, ONLY: &
23 : broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
24 : broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
25 : jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, jacobian_fd2, &
26 : jacobian_fd2_backward, outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
27 : outer_scf_optimizer_newton_ls
28 : USE kinds, ONLY: default_path_length,&
29 : dp
30 : USE mathlib, ONLY: invert_matrix
31 : USE message_passing, ONLY: mp_para_env_type
32 : USE qs_environment_types, ONLY: get_qs_env,&
33 : qs_environment_type
34 : USE qs_scf_types, ONLY: qs_scf_env_type
35 : USE scf_control_types, ONLY: scf_control_type
36 : #include "./base/base_uses.f90"
37 :
38 : IMPLICIT NONE
39 :
40 : PRIVATE
41 :
42 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_cdft_scf_utils'
43 :
44 : PUBLIC :: prepare_jacobian_stencil, build_diagonal_jacobian, &
45 : restart_inverse_jacobian, print_inverse_jacobian, &
46 : create_tmp_logger, initialize_inverse_jacobian
47 :
48 : CONTAINS
49 :
50 : ! **************************************************************************************************
51 : !> \brief Prepares the finite difference stencil for computing the Jacobian. The constraints
52 : !> are re-evaluated by perturbing each constraint.
53 : !> \param qs_env the qs_env where to build the Jacobian
54 : !> \param output_unit the output unit number
55 : !> \param nwork the number of perturbations to take in the negative direction
56 : !> \param pwork the number of perturbations to take in the positive direction
57 : !> \param coeff list of coefficients that determine how to sum up the various perturbations
58 : !> \param step_multiplier list of values that determine how large steps to take for each perturbatio
59 : !> \param dh total length of the interval to use for computing the finite difference derivatives
60 : !> \par History
61 : !> 03.2018 created [Nico Holmberg]
62 : ! **************************************************************************************************
63 62 : SUBROUTINE prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, &
64 : coeff, step_multiplier, dh)
65 : TYPE(qs_environment_type), POINTER :: qs_env
66 : INTEGER :: output_unit, nwork, pwork
67 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, step_multiplier, dh
68 :
69 : CHARACTER(len=15) :: fmt_code
70 : INTEGER :: ivar
71 : TYPE(dft_control_type), POINTER :: dft_control
72 : TYPE(qs_scf_env_type), POINTER :: scf_env
73 : TYPE(scf_control_type), POINTER :: scf_control
74 :
75 62 : NULLIFY (scf_env, scf_control, dft_control)
76 :
77 62 : CPASSERT(ASSOCIATED(qs_env))
78 : CALL get_qs_env(qs_env, scf_env=scf_env, &
79 : scf_control=scf_control, &
80 62 : dft_control=dft_control)
81 :
82 4 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) /= 1 .AND. &
83 : SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) /= SIZE(scf_env%outer_scf%variables, 1)) &
84 : CALL cp_abort(__LOCATION__, &
85 : cp_to_string(SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step))// &
86 : " values passed to keyword JACOBIAN_STEP, expected 1 or "// &
87 62 : cp_to_string(SIZE(scf_env%outer_scf%variables, 1)))
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 29 : 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 16 : 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 16 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
212 16 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, inv_jacobian, &
213 16 : variable_history
214 : TYPE(qs_scf_env_type), POINTER :: scf_env
215 : TYPE(scf_control_type), POINTER :: scf_control
216 :
217 16 : NULLIFY (scf_control, scf_env)
218 :
219 : CALL get_qs_env(qs_env, scf_env=scf_env, &
220 : scf_control=scf_control, &
221 16 : outer_scf_ihistory=outer_scf_ihistory)
222 16 : ihistory = scf_env%outer_scf%iter_count
223 :
224 16 : IF (outer_scf_ihistory .GE. 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)) .LT. 1.0E-12_dp) &
233 0 : use_md_history = .FALSE.
234 : END DO
235 0 : IF (use_md_history) THEN
236 0 : ALLOCATE (jacobian(nvar, nvar))
237 0 : DO i = 1, nvar
238 : jacobian(i, i) = (gradient_history(i, 2) - gradient_history(i, 1))/ &
239 0 : (variable_history(i, 2) - variable_history(i, 1))
240 : END DO
241 0 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
242 0 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
243 0 : inv_jacobian => scf_env%outer_scf%inv_jacobian
244 0 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
245 0 : DEALLOCATE (jacobian)
246 : ! Mark that an inverse Jacobian was just built and the next outer_loop_optimize should not perform
247 : ! a Broyden update of it
248 0 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
249 : ! Mark that the MD history has been used and should not be reused anymore on this energy evaluation
250 0 : used_history = .TRUE.
251 : END IF
252 : END IF
253 16 : IF (ihistory .GE. 2 .AND. .NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
254 : ! Next, try history from current SCF procedure
255 8 : nvar = SIZE(scf_env%outer_scf%variables, 1)
256 8 : IF (SIZE(scf_env%outer_scf%gradient, 2) .LT. 3) &
257 : CALL cp_abort(__LOCATION__, &
258 : "Keyword EXTRAPOLATION_ORDER in section OUTER_SCF must be greater than or equal "// &
259 0 : "to 3 for optimizers that build the Jacobian from SCF history.")
260 32 : ALLOCATE (jacobian(nvar, nvar))
261 16 : DO i = 1, nvar
262 : jacobian(i, i) = (scf_env%outer_scf%gradient(i, ihistory) - scf_env%outer_scf%gradient(i, ihistory - 1))/ &
263 16 : (scf_env%outer_scf%variables(i, ihistory) - scf_env%outer_scf%variables(i, ihistory - 1))
264 : END DO
265 8 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
266 32 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
267 8 : inv_jacobian => scf_env%outer_scf%inv_jacobian
268 8 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
269 8 : DEALLOCATE (jacobian)
270 16 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
271 : ELSE
272 : ! No history => will fall back to SD optimizer in outer_loop_optimize
273 : END IF
274 :
275 32 : END SUBROUTINE build_diagonal_jacobian
276 :
277 : ! **************************************************************************************************
278 : !> \brief Restarts the finite difference inverse Jacobian.
279 : !> \param qs_env the qs_environment_type where to compute the Jacobian
280 : !> \par History
281 : !> 03.2018 created [Nico Holmberg]
282 : ! **************************************************************************************************
283 6 : SUBROUTINE restart_inverse_jacobian(qs_env)
284 : TYPE(qs_environment_type), POINTER :: qs_env
285 :
286 : INTEGER :: i, iwork, j, nvar
287 6 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: inv_jacobian
288 : TYPE(qs_scf_env_type), POINTER :: scf_env
289 : TYPE(scf_control_type), POINTER :: scf_control
290 :
291 6 : NULLIFY (scf_env, scf_control)
292 0 : CPASSERT(ASSOCIATED(qs_env))
293 6 : CALL get_qs_env(qs_env, scf_env=scf_env, scf_control=scf_control)
294 :
295 6 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control%jacobian_vector))
296 6 : nvar = SIZE(scf_env%outer_scf%variables, 1)
297 6 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_vector) /= nvar**2) &
298 : CALL cp_abort(__LOCATION__, &
299 0 : "Too many or too few values defined for restarting inverse Jacobian.")
300 6 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
301 24 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
302 6 : inv_jacobian => scf_env%outer_scf%inv_jacobian
303 6 : iwork = 1
304 16 : DO i = 1, nvar
305 34 : DO j = 1, nvar
306 18 : inv_jacobian(i, j) = scf_control%outer_scf%cdft_opt_control%jacobian_vector(iwork)
307 28 : iwork = iwork + 1
308 : END DO
309 : END DO
310 6 : DEALLOCATE (scf_control%outer_scf%cdft_opt_control%jacobian_vector)
311 6 : scf_control%outer_scf%cdft_opt_control%jacobian_restart = .FALSE.
312 6 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
313 6 : scf_env%outer_scf%deallocate_jacobian = .FALSE.
314 :
315 6 : END SUBROUTINE restart_inverse_jacobian
316 :
317 : ! **************************************************************************************************
318 : !> \brief Prints the finite difference inverse Jacobian to file
319 : !> \param logger the default IO logger
320 : !> \param inv_jacobian the inverse Jacobian matrix
321 : !> \param iter_count the iteration number
322 : !> \par History
323 : !> 03.2018 created [Nico Holmberg]
324 : ! **************************************************************************************************
325 55 : SUBROUTINE print_inverse_jacobian(logger, inv_jacobian, iter_count)
326 : TYPE(cp_logger_type), POINTER :: logger
327 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
328 : POINTER :: inv_jacobian
329 : INTEGER :: iter_count
330 :
331 : CHARACTER(len=default_path_length) :: project_name
332 : INTEGER :: i, j, lp, nvar, output_unit
333 :
334 55 : nvar = SIZE(inv_jacobian, 1)
335 55 : output_unit = get_unit_number()
336 55 : project_name = logger%iter_info%project_name
337 55 : lp = LEN_TRIM(project_name)
338 55 : project_name(lp + 1:LEN(project_name)) = ".inverseJacobian"
339 : CALL open_file(file_name=project_name, file_status="UNKNOWN", &
340 : file_action="WRITE", file_position="APPEND", &
341 55 : unit_number=output_unit)
342 55 : WRITE (output_unit, FMT="(/,A)") "Inverse Jacobian matrix in row major order"
343 55 : WRITE (output_unit, FMT="(A,I10)") "Iteration: ", iter_count
344 138 : DO i = 1, nvar
345 277 : DO j = 1, nvar
346 222 : WRITE (output_unit, *) inv_jacobian(i, j)
347 : END DO
348 : END DO
349 55 : CALL close_file(unit_number=output_unit)
350 :
351 55 : END SUBROUTINE print_inverse_jacobian
352 :
353 : ! **************************************************************************************************
354 : !> \brief Creates a temporary logger for redirecting output to a new file
355 : !> \param para_env the para_env
356 : !> \param project_name the project basename
357 : !> \param suffix the suffix
358 : !> \param output_unit the default unit number for the newly created temporary logger
359 : !> \param tmp_logger pointer to the newly created temporary logger
360 : !> \par History
361 : !> 03.2018 created [Nico Holmberg]
362 : ! **************************************************************************************************
363 70 : SUBROUTINE create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
364 : TYPE(mp_para_env_type), POINTER :: para_env
365 : CHARACTER(len=*) :: project_name, suffix
366 : INTEGER, INTENT(OUT) :: output_unit
367 : TYPE(cp_logger_type), INTENT(OUT), POINTER :: tmp_logger
368 :
369 : INTEGER :: lp
370 :
371 70 : IF (para_env%is_source()) THEN
372 35 : lp = LEN_TRIM(project_name)
373 35 : project_name(lp + 1:LEN(project_name)) = suffix
374 : CALL open_file(file_name=project_name, file_status="UNKNOWN", &
375 : file_action="WRITE", file_position="APPEND", &
376 35 : unit_number=output_unit)
377 : ELSE
378 35 : output_unit = -1
379 : END IF
380 : CALL cp_logger_create(tmp_logger, &
381 : para_env=para_env, &
382 : default_global_unit_nr=output_unit, &
383 70 : close_global_unit_on_dealloc=.FALSE.)
384 :
385 70 : END SUBROUTINE create_tmp_logger
386 :
387 : ! **************************************************************************************************
388 : !> \brief Checks if the inverse Jacobian should be calculated and initializes the calculation
389 : !> \param scf_control the scf_control that holds the Jacobian settings
390 : !> \param scf_env the scf_env that holds the CDFT iteration information
391 : !> \param explicit_jacobian flag that determines if the finite difference Jacobian is needed
392 : !> \param should_build flag that determines if the Jacobian should be built
393 : !> \param used_history flag that determines if SCF history has been used to build a Jacobian
394 : !> \par History
395 : !> 03.2018 created [Nico Holmberg]
396 : ! **************************************************************************************************
397 118 : SUBROUTINE initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, &
398 : should_build, used_history)
399 : TYPE(scf_control_type), POINTER :: scf_control
400 : TYPE(qs_scf_env_type), POINTER :: scf_env
401 : LOGICAL :: explicit_jacobian, should_build, &
402 : used_history
403 :
404 118 : CPASSERT(ASSOCIATED(scf_control))
405 118 : CPASSERT(ASSOCIATED(scf_env))
406 :
407 118 : SELECT CASE (scf_control%outer_scf%optimizer)
408 : CASE DEFAULT
409 0 : CPABORT("Noncompatible optimizer requested.")
410 : CASE (outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls)
411 94 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
412 94 : scf_control%outer_scf%cdft_opt_control%build_jacobian = .TRUE.
413 94 : explicit_jacobian = .TRUE.
414 : CASE (outer_scf_optimizer_broyden)
415 24 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
416 118 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
417 : CASE (broyden_type_1, broyden_type_2, broyden_type_1_ls, broyden_type_2_ls)
418 20 : scf_control%outer_scf%cdft_opt_control%build_jacobian = .TRUE.
419 20 : explicit_jacobian = .FALSE.
420 : CASE (broyden_type_1_explicit, broyden_type_2_explicit, broyden_type_1_explicit_ls, broyden_type_2_explicit_ls)
421 4 : scf_control%outer_scf%cdft_opt_control%build_jacobian = .TRUE.
422 24 : explicit_jacobian = .TRUE.
423 : END SELECT
424 : END SELECT
425 118 : IF (scf_control%outer_scf%cdft_opt_control%build_jacobian) THEN
426 : ! Reset counter
427 118 : IF (scf_env%outer_scf%iter_count == 1) scf_control%outer_scf%cdft_opt_control%ijacobian(1) = 0
428 : ! Check if an old Jacobian can be reused avoiding a rebuild
429 118 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
430 : ! Rebuild if number of previous energy evaluations exceeds limit
431 : IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) .GE. &
432 62 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. .NOT. used_history .AND. &
433 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) THEN
434 4 : should_build = .TRUE.
435 : ! Zero the corresponding counters
436 12 : scf_control%outer_scf%cdft_opt_control%ijacobian(:) = 0
437 : ! Rebuild if number of previous SCF iterations exceeds limit (on this energy eval)
438 : ELSE IF (scf_control%outer_scf%cdft_opt_control%ijacobian(1) .GE. &
439 58 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(1) .AND. &
440 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(1) > 0) THEN
441 24 : should_build = .TRUE.
442 : ! Zero the corresponding counter
443 24 : scf_control%outer_scf%cdft_opt_control%ijacobian(1) = 0
444 : END IF
445 62 : IF (should_build) DEALLOCATE (scf_env%outer_scf%inv_jacobian)
446 : ELSE
447 56 : should_build = .TRUE.
448 : ! Zero the counter
449 168 : scf_control%outer_scf%cdft_opt_control%ijacobian(:) = 0
450 : END IF
451 : END IF
452 :
453 118 : END SUBROUTINE initialize_inverse_jacobian
454 :
455 : END MODULE qs_cdft_scf_utils
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