Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Routines for the Quickstep SCF run.
10 : !> \par History
11 : !> - Joost VandeVondele (02.2002)
12 : !> added code for: incremental (pab and gvg) update
13 : !> initialisation (init_cube, l_info)
14 : !> - Joost VandeVondele (02.2002)
15 : !> called the poisson code of the classical part
16 : !> this takes into account the spherical cutoff and allows for
17 : !> isolated systems
18 : !> - Joost VandeVondele (02.2002)
19 : !> added multiple grid feature
20 : !> changed to spherical cutoff consistently (?)
21 : !> therefore removed the gradient correct functionals
22 : !> - updated with the new QS data structures (10.04.02,MK)
23 : !> - copy_matrix replaced by transfer_matrix (11.04.02,MK)
24 : !> - nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
25 : !> - set_mo_occupation for smearing of the MO occupation numbers
26 : !> (17.04.02,MK)
27 : !> - MO level shifting added (22.04.02,MK)
28 : !> - Usage of TYPE mo_set_p_type
29 : !> - Joost VandeVondele (05.2002)
30 : !> added cholesky based diagonalisation
31 : !> - 05.2002 added pao method [fawzi]
32 : !> - parallel FFT (JGH 22.05.2002)
33 : !> - 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
34 : !> - started to include more LSD (01.2003,Joost VandeVondele)
35 : !> - 02.2003 scf_env [fawzi]
36 : !> - got rid of nrebuild (01.2004, Joost VandeVondele)
37 : !> - 10.2004 removed pao [fawzi]
38 : !> - 03.2006 large cleaning action [Joost VandeVondele]
39 : !> - High-spin ROKS added (05.04.06,MK)
40 : !> - Mandes (10.2013)
41 : !> intermediate energy communication with external communicator added
42 : !> - kpoints (08.2014, JGH)
43 : !> - unified k-point and gamma-point code (2014.11) [Ole Schuett]
44 : !> - added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]
45 : !> \author Matthias Krack (30.04.2001)
46 : ! **************************************************************************************************
47 : MODULE qs_scf
48 : USE atomic_kind_types, ONLY: atomic_kind_type
49 : USE cp_control_types, ONLY: dft_control_type
50 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
51 : dbcsr_deallocate_matrix,&
52 : dbcsr_get_info,&
53 : dbcsr_init_p,&
54 : dbcsr_p_type,&
55 : dbcsr_set,&
56 : dbcsr_type
57 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
58 : dbcsr_deallocate_matrix_set
59 : USE cp_files, ONLY: close_file
60 : USE cp_fm_types, ONLY: cp_fm_create,&
61 : cp_fm_release,&
62 : cp_fm_to_fm,&
63 : cp_fm_type
64 : USE cp_log_handling, ONLY: cp_add_default_logger,&
65 : cp_get_default_logger,&
66 : cp_logger_release,&
67 : cp_logger_type,&
68 : cp_rm_default_logger,&
69 : cp_to_string
70 : USE cp_output_handling, ONLY: cp_add_iter_level,&
71 : cp_iterate,&
72 : cp_p_file,&
73 : cp_print_key_should_output,&
74 : cp_print_key_unit_nr,&
75 : cp_rm_iter_level
76 : USE cp_result_methods, ONLY: get_results,&
77 : test_for_result
78 : USE cp_result_types, ONLY: cp_result_type
79 : USE ec_env_types, ONLY: energy_correction_type
80 : USE input_constants, ONLY: &
81 : broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
82 : broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
83 : cdft2ot, history_guess, ot2cdft, ot_precond_full_all, ot_precond_full_single, &
84 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
85 : outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, outer_scf_optimizer_broyden, &
86 : outer_scf_optimizer_newton_ls
87 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
88 : section_vals_type
89 : USE kinds, ONLY: default_path_length,&
90 : default_string_length,&
91 : dp
92 : USE kpoint_io, ONLY: write_kpoints_restart
93 : USE kpoint_types, ONLY: kpoint_type
94 : USE machine, ONLY: m_flush,&
95 : m_walltime
96 : USE mathlib, ONLY: invert_matrix
97 : USE message_passing, ONLY: mp_comm_type,&
98 : mp_para_env_type
99 : USE particle_types, ONLY: particle_type
100 : USE preconditioner, ONLY: prepare_preconditioner,&
101 : restart_preconditioner
102 : USE pw_env_types, ONLY: pw_env_get,&
103 : pw_env_type
104 : USE pw_pool_types, ONLY: pw_pool_type
105 : USE qs_block_davidson_types, ONLY: block_davidson_deallocate
106 : USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
107 : create_tmp_logger,&
108 : initialize_inverse_jacobian,&
109 : prepare_jacobian_stencil,&
110 : print_inverse_jacobian,&
111 : restart_inverse_jacobian
112 : USE qs_cdft_types, ONLY: cdft_control_type
113 : USE qs_charges_types, ONLY: qs_charges_type
114 : USE qs_density_matrices, ONLY: calculate_density_matrix
115 : USE qs_density_mixing_types, ONLY: gspace_mixing_nr
116 : USE qs_diis, ONLY: qs_diis_b_clear,&
117 : qs_diis_b_clear_kp,&
118 : qs_diis_b_create,&
119 : qs_diis_b_create_kp
120 : USE qs_energy_types, ONLY: qs_energy_type
121 : USE qs_environment_types, ONLY: get_qs_env,&
122 : qs_environment_type,&
123 : set_qs_env
124 : USE qs_integrate_potential, ONLY: integrate_v_rspace
125 : USE qs_kind_types, ONLY: qs_kind_type
126 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env
127 : USE qs_ks_types, ONLY: qs_ks_did_change,&
128 : qs_ks_env_type
129 : USE qs_mo_io, ONLY: write_mo_set_to_restart
130 : USE qs_mo_methods, ONLY: make_basis_simple,&
131 : make_basis_sm
132 : USE qs_mo_occupation, ONLY: set_mo_occupation
133 : USE qs_mo_types, ONLY: deallocate_mo_set,&
134 : duplicate_mo_set,&
135 : get_mo_set,&
136 : mo_set_type,&
137 : reassign_allocated_mos
138 : USE qs_ot, ONLY: qs_ot_new_preconditioner
139 : USE qs_ot_scf, ONLY: ot_scf_init,&
140 : ot_scf_read_input
141 : USE qs_outer_scf, ONLY: outer_loop_gradient,&
142 : outer_loop_optimize,&
143 : outer_loop_purge_history,&
144 : outer_loop_switch,&
145 : outer_loop_update_qs_env
146 : USE qs_rho_methods, ONLY: qs_rho_update_rho
147 : USE qs_rho_types, ONLY: qs_rho_get,&
148 : qs_rho_type
149 : USE qs_scf_initialization, ONLY: qs_scf_env_initialize
150 : USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
151 : qs_scf_check_outer_exit,&
152 : qs_scf_density_mixing,&
153 : qs_scf_inner_finalize,&
154 : qs_scf_new_mos,&
155 : qs_scf_new_mos_kp,&
156 : qs_scf_rho_update,&
157 : qs_scf_set_loop_flags
158 : USE qs_scf_output, ONLY: qs_scf_cdft_info,&
159 : qs_scf_cdft_initial_info,&
160 : qs_scf_loop_info,&
161 : qs_scf_loop_print,&
162 : qs_scf_outer_loop_info,&
163 : qs_scf_write_mos
164 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
165 : USE qs_scf_types, ONLY: &
166 : block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
167 : general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
168 : smeagol_method_nr, special_diag_method_nr
169 : USE qs_wf_history_methods, ONLY: wfi_purge_history,&
170 : wfi_update
171 : USE scf_control_types, ONLY: scf_control_type
172 : USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
173 : run_smeagol_emtrans
174 : #include "./base/base_uses.f90"
175 :
176 : IMPLICIT NONE
177 :
178 : PRIVATE
179 :
180 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
181 : LOGICAL, PRIVATE :: reuse_precond = .FALSE.
182 : LOGICAL, PRIVATE :: used_history = .FALSE.
183 :
184 : PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
185 :
186 : CONTAINS
187 :
188 : ! **************************************************************************************************
189 : !> \brief perform an scf procedure in the given qs_env
190 : !> \param qs_env the qs_environment where to perform the scf procedure
191 : !> \param has_converged ...
192 : !> \param total_scf_steps ...
193 : !> \par History
194 : !> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
195 : !> \author fawzi
196 : !> \note
197 : ! **************************************************************************************************
198 17619 : SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
199 : TYPE(qs_environment_type), POINTER :: qs_env
200 : LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
201 : INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
202 :
203 : INTEGER :: ihistory, max_scf_tmp, tsteps
204 : LOGICAL :: converged, outer_scf_loop, should_stop
205 : LOGICAL, SAVE :: first_step_flag = .TRUE.
206 17619 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
207 : TYPE(cp_logger_type), POINTER :: logger
208 : TYPE(dft_control_type), POINTER :: dft_control
209 : TYPE(qs_scf_env_type), POINTER :: scf_env
210 : TYPE(scf_control_type), POINTER :: scf_control
211 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
212 :
213 17619 : NULLIFY (scf_env)
214 17619 : logger => cp_get_default_logger()
215 17619 : CPASSERT(ASSOCIATED(qs_env))
216 17619 : IF (PRESENT(has_converged)) THEN
217 0 : has_converged = .FALSE.
218 : END IF
219 17619 : IF (PRESENT(total_scf_steps)) THEN
220 0 : total_scf_steps = 0
221 : END IF
222 : CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
223 17619 : dft_control=dft_control, scf_control=scf_control)
224 17619 : IF (scf_control%max_scf > 0) THEN
225 :
226 16977 : dft_section => section_vals_get_subs_vals(input, "DFT")
227 16977 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
228 :
229 16977 : IF (.NOT. ASSOCIATED(scf_env)) THEN
230 5457 : CALL qs_scf_env_initialize(qs_env, scf_env)
231 : ! Moved here from qs_scf_env_initialize to be able to have more scf_env
232 5457 : CALL set_qs_env(qs_env, scf_env=scf_env)
233 : ELSE
234 11520 : CALL qs_scf_env_initialize(qs_env, scf_env)
235 : END IF
236 :
237 16977 : IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN
238 2 : max_scf_tmp = scf_control%max_scf
239 2 : scf_control%max_scf = 1
240 2 : outer_scf_loop = scf_control%outer_scf%have_scf
241 2 : scf_control%outer_scf%have_scf = .FALSE.
242 : END IF
243 :
244 16977 : IF (.NOT. dft_control%qs_control%cdft) THEN
245 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
246 16651 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
247 : ELSE
248 : ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
249 326 : CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
250 : END IF
251 :
252 : ! If SCF has not converged, then we should not start MP2
253 16977 : IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
254 :
255 : ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
256 16977 : IF (scf_control%outer_scf%have_scf) THEN
257 3825 : ihistory = scf_env%outer_scf%iter_count
258 : CALL get_qs_env(qs_env, gradient_history=gradient_history, &
259 3825 : variable_history=variable_history)
260 : ! We only store the latest two values
261 7680 : gradient_history(:, 1) = gradient_history(:, 2)
262 15360 : gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
263 7680 : variable_history(:, 1) = variable_history(:, 2)
264 15360 : variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
265 : ! Reset flag
266 3825 : IF (used_history) used_history = .FALSE.
267 : ! Update a counter and check if the Jacobian should be deallocated
268 3825 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
269 64 : scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
270 : IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) .GE. &
271 64 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
272 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
273 50 : scf_env%outer_scf%deallocate_jacobian = .TRUE.
274 : END IF
275 : END IF
276 : ! *** add the converged wavefunction to the wavefunction history
277 16977 : IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
278 : ((scf_control%density_guess .NE. history_guess) .OR. &
279 : (.NOT. first_step_flag))) THEN
280 16975 : IF (.NOT. dft_control%qs_control%cdft) THEN
281 16649 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
282 : ELSE
283 326 : IF (dft_control%qs_control%cdft_control%should_purge) THEN
284 0 : CALL wfi_purge_history(qs_env)
285 0 : CALL outer_loop_purge_history(qs_env)
286 0 : dft_control%qs_control%cdft_control%should_purge = .FALSE.
287 : ELSE
288 326 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
289 : END IF
290 : END IF
291 2 : ELSE IF ((scf_control%density_guess .EQ. history_guess) .AND. &
292 : (first_step_flag)) THEN
293 2 : scf_control%max_scf = max_scf_tmp
294 2 : scf_control%outer_scf%have_scf = outer_scf_loop
295 2 : first_step_flag = .FALSE.
296 : END IF
297 :
298 : ! *** compute properties that depend on the converged wavefunction
299 16977 : IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
300 :
301 : ! *** SMEAGOL interface ***
302 16977 : IF (.NOT. (should_stop)) THEN
303 : ! compute properties that depend on the converged wavefunction ..
304 16977 : CALL run_smeagol_emtrans(qs_env, last=.TRUE., iter=0)
305 : ! .. or save matrices related to bulk leads
306 16977 : CALL run_smeagol_bulktrans(qs_env)
307 : END IF
308 :
309 : ! *** cleanup
310 16977 : CALL scf_env_cleanup(scf_env)
311 16977 : IF (dft_control%qs_control%cdft) &
312 326 : CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
313 :
314 16977 : IF (PRESENT(has_converged)) THEN
315 0 : has_converged = converged
316 : END IF
317 16977 : IF (PRESENT(total_scf_steps)) THEN
318 0 : total_scf_steps = tsteps
319 : END IF
320 :
321 : END IF
322 :
323 17619 : END SUBROUTINE scf
324 :
325 : ! **************************************************************************************************
326 : !> \brief perform an scf loop
327 : !> \param scf_env the scf_env where to perform the scf procedure
328 : !> \param scf_control ...
329 : !> \param qs_env the qs_env, the scf_env lives in
330 : !> \param converged will be true / false if converged is reached
331 : !> \param should_stop ...
332 : !> \param total_scf_steps ...
333 : !> \par History
334 : !> long history, see cvs and qs_scf module history
335 : !> 02.2003 introduced scf_env [fawzi]
336 : !> 09.2005 Frozen density approximation [TdK]
337 : !> 06.2007 Check for SCF iteration count early [jgh]
338 : !> 10.2019 switch_surf_dip [SGh]
339 : !> \author Matthias Krack
340 : !> \note
341 : ! **************************************************************************************************
342 17279 : SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
343 :
344 : TYPE(qs_scf_env_type), POINTER :: scf_env
345 : TYPE(scf_control_type), POINTER :: scf_control
346 : TYPE(qs_environment_type), POINTER :: qs_env
347 : LOGICAL, INTENT(OUT) :: converged, should_stop
348 : INTEGER, INTENT(OUT) :: total_scf_steps
349 :
350 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_env_do_scf'
351 :
352 : CHARACTER(LEN=default_string_length) :: description, name
353 : INTEGER :: ext_master_id, handle, handle2, i_tmp, &
354 : ic, ispin, iter_count, output_unit, &
355 : scf_energy_message_tag, total_steps
356 : LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, &
357 : inner_loop_converged, just_energy, outer_loop_converged
358 : REAL(KIND=dp) :: t1, t2
359 : REAL(KIND=dp), DIMENSION(3) :: res_val_3
360 17279 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
361 : TYPE(cp_logger_type), POINTER :: logger
362 : TYPE(cp_result_type), POINTER :: results
363 17279 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
364 : TYPE(dft_control_type), POINTER :: dft_control
365 : TYPE(energy_correction_type), POINTER :: ec_env
366 : TYPE(kpoint_type), POINTER :: kpoints
367 17279 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
368 : TYPE(mp_comm_type) :: external_comm
369 : TYPE(mp_para_env_type), POINTER :: para_env
370 17279 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
371 : TYPE(pw_env_type), POINTER :: pw_env
372 : TYPE(qs_charges_type), POINTER :: qs_charges
373 : TYPE(qs_energy_type), POINTER :: energy
374 17279 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
375 : TYPE(qs_ks_env_type), POINTER :: ks_env
376 : TYPE(qs_rho_type), POINTER :: rho
377 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
378 :
379 17279 : CALL timeset(routineN, handle)
380 :
381 17279 : NULLIFY (dft_control, rho, energy, &
382 17279 : logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
383 17279 : particle_set, dft_section, input, &
384 17279 : scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
385 :
386 17279 : CPASSERT(ASSOCIATED(scf_env))
387 17279 : CPASSERT(ASSOCIATED(qs_env))
388 :
389 17279 : logger => cp_get_default_logger()
390 17279 : t1 = m_walltime()
391 :
392 : CALL get_qs_env(qs_env=qs_env, &
393 : energy=energy, &
394 : particle_set=particle_set, &
395 : qs_charges=qs_charges, &
396 : ks_env=ks_env, &
397 : atomic_kind_set=atomic_kind_set, &
398 : qs_kind_set=qs_kind_set, &
399 : rho=rho, &
400 : mos=mos, &
401 : input=input, &
402 : dft_control=dft_control, &
403 : do_kpoints=do_kpoints, &
404 : kpoints=kpoints, &
405 : results=results, &
406 : pw_env=pw_env, &
407 17279 : para_env=para_env)
408 :
409 17279 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
410 :
411 17279 : dft_section => section_vals_get_subs_vals(input, "DFT")
412 17279 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
413 :
414 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
415 17279 : extension=".scfLog")
416 :
417 17279 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
418 8821 : "SCF WAVEFUNCTION OPTIMIZATION"
419 :
420 : ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
421 17279 : IF (dft_control%switch_surf_dip) THEN
422 2 : CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
423 4 : DO ispin = 1, dft_control%nspins
424 4 : CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
425 : END DO
426 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
427 1 : "COPIED mos_last_converged ---> mos"
428 : END IF
429 :
430 17279 : IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
431 : WRITE (UNIT=output_unit, &
432 : FMT="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
433 5876 : "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
434 11752 : REPEAT("-", 78)
435 : END IF
436 17279 : CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
437 :
438 : ! check for external communicator and if the intermediate energy should be sent
439 69116 : res_val_3(:) = -1.0_dp
440 17279 : description = "[EXT_SCF_ENER_COMM]"
441 17279 : IF (test_for_result(results, description=description)) THEN
442 : CALL get_results(results, description=description, &
443 0 : values=res_val_3, n_entries=i_tmp)
444 0 : CPASSERT(i_tmp .EQ. 3)
445 0 : IF (ALL(res_val_3(:) .LE. 0.0)) &
446 : CALL cp_abort(__LOCATION__, &
447 : " Trying to access result ("//TRIM(description)// &
448 0 : ") which is not correctly stored.")
449 0 : CALL external_comm%set_handle(NINT(res_val_3(1)))
450 : END IF
451 17279 : ext_master_id = NINT(res_val_3(2))
452 17279 : scf_energy_message_tag = NINT(res_val_3(3))
453 :
454 : ! *** outer loop of the scf, can treat other variables,
455 : ! *** such as lagrangian multipliers
456 17279 : scf_env%outer_scf%iter_count = 0
457 17279 : iter_count = 0
458 17279 : total_steps = 0
459 17279 : energy%tot_old = 0.0_dp
460 :
461 903 : scf_outer_loop: DO
462 :
463 : CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
464 18182 : scf_section=scf_section)
465 :
466 : CALL qs_scf_set_loop_flags(scf_env, diis_step, &
467 18182 : energy_only, just_energy, exit_inner_loop)
468 :
469 : ! decide whether to switch off dipole correction for convergence purposes
470 18182 : dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
471 18182 : IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
472 : (scf_env%outer_scf%iter_count > FLOOR(scf_control%outer_scf%max_scf/2.0_dp))) THEN
473 0 : IF (dft_control%switch_surf_dip) THEN
474 0 : dft_control%surf_dip_correct_switch = .FALSE.
475 0 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
476 0 : "SURFACE DIPOLE CORRECTION switched off"
477 : END IF
478 : END IF
479 148203 : scf_loop: DO
480 :
481 148203 : CALL timeset(routineN//"_inner_loop", handle2)
482 :
483 148203 : scf_env%iter_count = scf_env%iter_count + 1
484 148203 : iter_count = iter_count + 1
485 148203 : CALL cp_iterate(logger%iter_info, last=.FALSE., iter_nr=iter_count)
486 :
487 148203 : IF (output_unit > 0) CALL m_flush(output_unit)
488 :
489 148203 : total_steps = total_steps + 1
490 148203 : just_energy = energy_only
491 :
492 : CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
493 148203 : calculate_forces=.FALSE.)
494 :
495 : ! print 'heavy weight' or relatively expensive quantities
496 148203 : CALL qs_scf_loop_print(qs_env, scf_env, para_env)
497 :
498 148203 : IF (do_kpoints) THEN
499 : ! kpoints
500 5192 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
501 : ELSE
502 : ! Gamma points only
503 143011 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
504 : END IF
505 :
506 : ! Print requested MO information (can be computationally expensive with OT)
507 148203 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.FALSE.)
508 :
509 148203 : CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
510 :
511 148203 : t2 = m_walltime()
512 :
513 148203 : CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
514 :
515 148203 : IF (.NOT. just_energy) energy%tot_old = energy%total
516 :
517 : ! check for external communicator and if the intermediate energy should be sent
518 148203 : IF (scf_energy_message_tag .GT. 0) THEN
519 0 : CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
520 : END IF
521 :
522 : CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, exit_inner_loop, &
523 148203 : inner_loop_converged, output_unit)
524 :
525 : ! In case we decide to exit we perform few more check to see if this one
526 : ! is really the last SCF step
527 148203 : IF (exit_inner_loop) THEN
528 :
529 18182 : CALL qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
530 :
531 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
532 18182 : outer_loop_converged, exit_outer_loop)
533 :
534 : ! Let's tag the last SCF cycle so we can print informations only of the last step
535 18182 : IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=iter_count)
536 :
537 : END IF
538 :
539 148203 : IF (do_kpoints) THEN
540 5192 : CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
541 : ELSE
542 : ! Write Wavefunction restart file
543 143011 : CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
544 : END IF
545 :
546 : ! Exit if we have finished with the SCF inner loop
547 148203 : IF (exit_inner_loop) THEN
548 18182 : CALL timestop(handle2)
549 : EXIT scf_loop
550 : END IF
551 :
552 130021 : IF (.NOT. BTEST(cp_print_key_should_output(logger%iter_info, &
553 : scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
554 130021 : t1 = m_walltime()
555 :
556 : ! mixing methods have the new density matrix in p_mix_new
557 130021 : IF (scf_env%mixing_method > 0) THEN
558 491582 : DO ic = 1, SIZE(rho_ao_kp, 2)
559 958277 : DO ispin = 1, dft_control%nspins
560 466695 : CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
561 883880 : CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
562 : END DO
563 : END DO
564 : END IF
565 :
566 : CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
567 130021 : mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
568 :
569 130021 : CALL timestop(handle2)
570 :
571 : END DO scf_loop
572 :
573 18182 : IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
574 :
575 : ! In case we use the OUTER SCF loop let's print some info..
576 : CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
577 5028 : energy, total_steps, should_stop, outer_loop_converged)
578 :
579 : ! save mos to converged mos if outer_loop_converged and surf_dip_correct_switch is true
580 5028 : IF (exit_outer_loop) THEN
581 4125 : IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
582 : (dft_control%surf_dip_correct_switch)) THEN
583 4 : DO ispin = 1, dft_control%nspins
584 4 : CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
585 : END DO
586 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
587 1 : "COPIED mos ---> mos_last_converged"
588 : END IF
589 : END IF
590 :
591 5028 : IF (exit_outer_loop) EXIT scf_outer_loop
592 :
593 : !
594 903 : CALL outer_loop_optimize(scf_env, scf_control)
595 903 : CALL outer_loop_update_qs_env(qs_env, scf_env)
596 18182 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
597 :
598 : END DO scf_outer_loop
599 :
600 17279 : converged = inner_loop_converged .AND. outer_loop_converged
601 17279 : total_scf_steps = total_steps
602 :
603 17279 : IF (dft_control%qs_control%cdft) &
604 : dft_control%qs_control%cdft_control%total_steps = &
605 626 : dft_control%qs_control%cdft_control%total_steps + total_steps
606 :
607 17279 : IF (.NOT. converged) THEN
608 2100 : IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
609 2100 : CALL cp_warn(__LOCATION__, "SCF run NOT converged")
610 : ELSE
611 : CALL cp_abort(__LOCATION__, &
612 : "SCF run NOT converged. To continue the calculation "// &
613 0 : "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
614 : END IF
615 : END IF
616 :
617 : ! Skip Harris functional calculation if ground-state is NOT converged
618 17279 : IF (qs_env%energy_correction) THEN
619 510 : CALL get_qs_env(qs_env, ec_env=ec_env)
620 510 : ec_env%do_skip = .FALSE.
621 510 : IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .TRUE.
622 : END IF
623 :
624 : ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
625 37078 : DO ispin = 1, SIZE(mos) !fm -> dbcsr
626 37078 : IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
627 6853 : IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
628 0 : CPABORT("mo_coeff_b is not allocated") !fm->dbcsr
629 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
630 6853 : mos(ispin)%mo_coeff) !fm -> dbcsr
631 : END IF !fm->dbcsr
632 : END DO !fm -> dbcsr
633 :
634 17279 : CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
635 17279 : CALL timestop(handle)
636 :
637 17279 : END SUBROUTINE scf_env_do_scf
638 :
639 : ! **************************************************************************************************
640 : !> \brief inits those objects needed if you want to restart the scf with, say
641 : !> only a new initial guess, or different density functional or ...
642 : !> this will happen just before the scf loop starts
643 : !> \param scf_env ...
644 : !> \param qs_env ...
645 : !> \param scf_section ...
646 : !> \par History
647 : !> 03.2006 created [Joost VandeVondele]
648 : ! **************************************************************************************************
649 20126 : SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
650 :
651 : TYPE(qs_scf_env_type), POINTER :: scf_env
652 : TYPE(qs_environment_type), POINTER :: qs_env
653 : TYPE(section_vals_type), POINTER :: scf_section
654 :
655 : CHARACTER(LEN=*), PARAMETER :: routineN = 'init_scf_loop'
656 :
657 : INTEGER :: handle, ispin, nmo, number_of_OT_envs
658 : LOGICAL :: do_kpoints, do_rotation, &
659 : has_unit_metric, is_full_all
660 : TYPE(cp_fm_type), POINTER :: mo_coeff
661 20126 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
662 : TYPE(dbcsr_type), POINTER :: orthogonality_metric
663 : TYPE(dft_control_type), POINTER :: dft_control
664 : TYPE(kpoint_type), POINTER :: kpoints
665 20126 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
666 : TYPE(scf_control_type), POINTER :: scf_control
667 :
668 20126 : CALL timeset(routineN, handle)
669 :
670 20126 : NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
671 :
672 20126 : CPASSERT(ASSOCIATED(scf_env))
673 20126 : CPASSERT(ASSOCIATED(qs_env))
674 :
675 : CALL get_qs_env(qs_env=qs_env, &
676 : scf_control=scf_control, &
677 : dft_control=dft_control, &
678 : do_kpoints=do_kpoints, &
679 : kpoints=kpoints, &
680 20126 : mos=mos)
681 :
682 : ! if using mo_coeff_b then copy to fm
683 43203 : DO ispin = 1, SIZE(mos) !fm->dbcsr
684 43203 : IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
685 7959 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
686 : END IF !fm->dbcsr
687 : END DO !fm->dbcsr
688 :
689 : ! this just guarantees that all mo_occupations match the eigenvalues, if smear
690 43203 : DO ispin = 1, dft_control%nspins
691 : ! do not reset mo_occupations if the maximum overlap method is in use
692 23077 : IF (.NOT. scf_control%diagonalization%mom) &
693 : CALL set_mo_occupation(mo_set=mos(ispin), &
694 43159 : smear=scf_control%smear)
695 : END DO
696 :
697 20126 : SELECT CASE (scf_env%method)
698 : CASE DEFAULT
699 :
700 0 : CPABORT("unknown scf method method:"//cp_to_string(scf_env%method))
701 :
702 : CASE (filter_matrix_diag_method_nr)
703 :
704 10 : IF (.NOT. scf_env%skip_diis) THEN
705 0 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
706 0 : ALLOCATE (scf_env%scf_diis_buffer)
707 0 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
708 : END IF
709 0 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
710 : END IF
711 :
712 : CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
713 13518 : IF (.NOT. scf_env%skip_diis) THEN
714 13270 : IF (do_kpoints) THEN
715 860 : IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
716 132 : ALLOCATE (kpoints%scf_diis_buffer)
717 132 : CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
718 : END IF
719 860 : CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
720 : ELSE
721 12410 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
722 3856 : ALLOCATE (scf_env%scf_diis_buffer)
723 3856 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
724 : END IF
725 12410 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
726 : END IF
727 : END IF
728 :
729 : CASE (ot_diag_method_nr)
730 8 : CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
731 :
732 8 : IF (.NOT. scf_env%skip_diis) THEN
733 6 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
734 6 : ALLOCATE (scf_env%scf_diis_buffer)
735 6 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
736 : END IF
737 6 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
738 : END IF
739 :
740 : ! disable DFTB and SE for now
741 : IF (dft_control%qs_control%dftb .OR. &
742 8 : dft_control%qs_control%xtb .OR. &
743 : dft_control%qs_control%semi_empirical) THEN
744 0 : CPABORT("DFTB and SE not available with OT/DIAG")
745 : END IF
746 :
747 : ! if an old preconditioner is still around (i.e. outer SCF is active),
748 : ! remove it if this could be worthwhile
749 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
750 : scf_control%diagonalization%ot_settings%preconditioner_type, &
751 8 : dft_control%nspins)
752 :
753 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
754 : scf_control%diagonalization%ot_settings%preconditioner_type, &
755 : scf_control%diagonalization%ot_settings%precond_solver_type, &
756 8 : scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
757 :
758 : CASE (block_davidson_diag_method_nr)
759 : ! Preconditioner initialized within the loop, when required
760 : CASE (ot_method_nr)
761 : CALL get_qs_env(qs_env, &
762 : has_unit_metric=has_unit_metric, &
763 : matrix_s=matrix_s, &
764 6574 : matrix_ks=matrix_ks)
765 :
766 : ! reortho the wavefunctions if we are having an outer scf and
767 : ! this is not the first iteration
768 : ! this is useful to avoid the build-up of numerical noise
769 : ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
770 6574 : IF (scf_control%do_outer_scf_reortho) THEN
771 6004 : IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
772 4294 : IF (scf_env%outer_scf%iter_count > 0) THEN
773 1951 : DO ispin = 1, dft_control%nspins
774 1068 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
775 1951 : IF (has_unit_metric) THEN
776 152 : CALL make_basis_simple(mo_coeff, nmo)
777 : ELSE
778 916 : CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
779 : END IF
780 : END DO
781 : END IF
782 : END IF
783 : ELSE
784 : ! dont need any dirty trick for the numerically stable irac algorithm.
785 : END IF
786 :
787 6574 : IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
788 :
789 : ! restricted calculations require just one set of OT orbitals
790 6574 : number_of_OT_envs = dft_control%nspins
791 6574 : IF (dft_control%restricted) number_of_OT_envs = 1
792 :
793 1085973 : ALLOCATE (scf_env%qs_ot_env(number_of_OT_envs))
794 :
795 : ! XXX Joost XXX should disentangle reading input from this part
796 6574 : CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
797 :
798 : ! keep a note that we are restricted
799 6574 : IF (dft_control%restricted) THEN
800 92 : scf_env%qs_ot_env(1)%restricted = .TRUE.
801 : ! requires rotation
802 92 : IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
803 : CALL cp_abort(__LOCATION__, &
804 : "Restricted calculation with OT requires orbital rotation. Please "// &
805 0 : "activate the OT%ROTATION keyword!")
806 : ELSE
807 14227 : scf_env%qs_ot_env(:)%restricted = .FALSE.
808 : END IF
809 :
810 : ! this will rotate the MOs to be eigen states, which is not compatible with rotation
811 : ! e.g. mo_derivs here do not yet include potentially different occupations numbers
812 6574 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
813 : ! only full all needs rotation
814 6574 : is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
815 6574 : IF (do_rotation .AND. is_full_all) &
816 0 : CPABORT('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
817 :
818 : ! might need the KS matrix to init properly
819 : CALL qs_ks_update_qs_env(qs_env, just_energy=.FALSE., &
820 6574 : calculate_forces=.FALSE.)
821 :
822 : ! if an old preconditioner is still around (i.e. outer SCF is active),
823 : ! remove it if this could be worthwhile
824 6574 : IF (.NOT. reuse_precond) &
825 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
826 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
827 6574 : dft_control%nspins)
828 :
829 : !
830 : ! preconditioning still needs to be done correctly with has_unit_metric
831 : ! notice that a big part of the preconditioning (S^-1) is fine anyhow
832 : !
833 6574 : IF (has_unit_metric) THEN
834 1176 : NULLIFY (orthogonality_metric)
835 : ELSE
836 5398 : orthogonality_metric => matrix_s(1)%matrix
837 : END IF
838 :
839 6574 : IF (.NOT. reuse_precond) &
840 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
841 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
842 : scf_env%qs_ot_env(1)%settings%precond_solver_type, &
843 : scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
844 : has_unit_metric=has_unit_metric, &
845 6574 : chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
846 6574 : IF (reuse_precond) reuse_precond = .FALSE.
847 :
848 : CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
849 : broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
850 6574 : qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
851 :
852 11233 : SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
853 : CASE (ot_precond_none)
854 : CASE (ot_precond_full_all, ot_precond_full_single_inverse)
855 10277 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
856 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
857 10277 : scf_env%ot_preconditioner(ispin)%preconditioner)
858 : END DO
859 : CASE (ot_precond_s_inverse, ot_precond_full_single)
860 182 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
861 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
862 182 : scf_env%ot_preconditioner(1)%preconditioner)
863 : END DO
864 : CASE DEFAULT
865 7949 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
866 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
867 2506 : scf_env%ot_preconditioner(1)%preconditioner)
868 : END DO
869 : END SELECT
870 : END IF
871 :
872 : ! if we have non-uniform occupations we should be using rotation
873 6574 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
874 34629 : DO ispin = 1, SIZE(mos)
875 14503 : IF (.NOT. mos(ispin)%uniform_occupation) THEN
876 0 : CPASSERT(do_rotation)
877 : END IF
878 : END DO
879 : END SELECT
880 :
881 : ! another safety check
882 20126 : IF (dft_control%low_spin_roks) THEN
883 24 : CPASSERT(scf_env%method == ot_method_nr)
884 24 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
885 24 : CPASSERT(do_rotation)
886 : END IF
887 :
888 20126 : CALL timestop(handle)
889 :
890 20126 : END SUBROUTINE init_scf_loop
891 :
892 : ! **************************************************************************************************
893 : !> \brief perform cleanup operations (like releasing temporary storage)
894 : !> at the end of the scf
895 : !> \param scf_env ...
896 : !> \par History
897 : !> 02.2003 created [fawzi]
898 : !> \author fawzi
899 : ! **************************************************************************************************
900 17023 : SUBROUTINE scf_env_cleanup(scf_env)
901 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
902 :
903 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_cleanup'
904 :
905 : INTEGER :: handle
906 :
907 17023 : CALL timeset(routineN, handle)
908 :
909 : ! Release SCF work storage
910 17023 : CALL cp_fm_release(scf_env%scf_work1)
911 :
912 17023 : IF (ASSOCIATED(scf_env%scf_work2)) THEN
913 11532 : CALL cp_fm_release(scf_env%scf_work2)
914 11532 : DEALLOCATE (scf_env%scf_work2)
915 : END IF
916 17023 : IF (ASSOCIATED(scf_env%ortho)) THEN
917 8864 : CALL cp_fm_release(scf_env%ortho)
918 8864 : DEALLOCATE (scf_env%ortho)
919 : END IF
920 17023 : IF (ASSOCIATED(scf_env%ortho_m1)) THEN
921 46 : CALL cp_fm_release(scf_env%ortho_m1)
922 46 : DEALLOCATE (scf_env%ortho_m1)
923 : END IF
924 :
925 17023 : IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
926 58 : CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
927 : END IF
928 17023 : IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
929 58 : CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
930 : END IF
931 17023 : IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
932 58 : CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
933 : END IF
934 :
935 17023 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
936 11544 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
937 : END IF
938 :
939 17023 : IF (ASSOCIATED(scf_env%p_delta)) THEN
940 242 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
941 : END IF
942 :
943 : ! Method dependent cleanup
944 17039 : SELECT CASE (scf_env%method)
945 : CASE (ot_method_nr)
946 : !
947 : CASE (ot_diag_method_nr)
948 : !
949 : CASE (general_diag_method_nr)
950 : !
951 : CASE (special_diag_method_nr)
952 : !
953 : CASE (block_krylov_diag_method_nr)
954 : CASE (block_davidson_diag_method_nr)
955 16 : CALL block_davidson_deallocate(scf_env%block_davidson_env)
956 : CASE (filter_matrix_diag_method_nr)
957 : !
958 : CASE (smeagol_method_nr)
959 : !
960 : CASE DEFAULT
961 17023 : CPABORT("unknown scf method method:"//cp_to_string(scf_env%method))
962 : END SELECT
963 :
964 17023 : IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
965 3829 : DEALLOCATE (scf_env%outer_scf%variables)
966 : END IF
967 17023 : IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
968 3829 : DEALLOCATE (scf_env%outer_scf%count)
969 : END IF
970 17023 : IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
971 3829 : DEALLOCATE (scf_env%outer_scf%gradient)
972 : END IF
973 17023 : IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
974 3829 : DEALLOCATE (scf_env%outer_scf%energy)
975 : END IF
976 17023 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
977 : scf_env%outer_scf%deallocate_jacobian) THEN
978 50 : DEALLOCATE (scf_env%outer_scf%inv_jacobian)
979 : END IF
980 :
981 17023 : CALL timestop(handle)
982 :
983 17023 : END SUBROUTINE scf_env_cleanup
984 :
985 : ! **************************************************************************************************
986 : !> \brief perform a CDFT scf procedure in the given qs_env
987 : !> \param qs_env the qs_environment where to perform the scf procedure
988 : !> \param should_stop flag determining if calculation should stop
989 : !> \par History
990 : !> 12.2015 Created
991 : !> \author Nico Holmberg
992 : ! **************************************************************************************************
993 652 : SUBROUTINE cdft_scf(qs_env, should_stop)
994 : TYPE(qs_environment_type), POINTER :: qs_env
995 : LOGICAL, INTENT(OUT) :: should_stop
996 :
997 : CHARACTER(len=*), PARAMETER :: routineN = 'cdft_scf'
998 :
999 : INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1000 : output_unit, tsteps
1001 : LOGICAL :: cdft_loop_converged, converged, &
1002 : exit_cdft_loop, first_iteration, &
1003 : my_uocc, uniform_occupation
1004 326 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_occupations
1005 : TYPE(cdft_control_type), POINTER :: cdft_control
1006 : TYPE(cp_logger_type), POINTER :: logger
1007 326 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1008 : TYPE(dft_control_type), POINTER :: dft_control
1009 326 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1010 : TYPE(pw_env_type), POINTER :: pw_env
1011 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1012 : TYPE(qs_energy_type), POINTER :: energy
1013 : TYPE(qs_ks_env_type), POINTER :: ks_env
1014 : TYPE(qs_rho_type), POINTER :: rho
1015 : TYPE(qs_scf_env_type), POINTER :: scf_env
1016 : TYPE(scf_control_type), POINTER :: scf_control
1017 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1018 :
1019 326 : NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1020 326 : dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1021 326 : input, scf_section, scf_control, mos, mo_occupations)
1022 652 : logger => cp_get_default_logger()
1023 :
1024 326 : CPASSERT(ASSOCIATED(qs_env))
1025 : CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1026 : dft_control=dft_control, scf_control=scf_control, &
1027 326 : ks_env=ks_env, input=input)
1028 :
1029 326 : CALL timeset(routineN//"_loop", handle)
1030 326 : dft_section => section_vals_get_subs_vals(input, "DFT")
1031 326 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1032 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1033 326 : extension=".scfLog")
1034 326 : first_iteration = .TRUE.
1035 :
1036 326 : cdft_control => dft_control%qs_control%cdft_control
1037 :
1038 326 : scf_env%outer_scf%iter_count = 0
1039 326 : cdft_control%total_steps = 0
1040 :
1041 : ! Write some info about the CDFT calculation
1042 326 : IF (output_unit > 0) THEN
1043 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1044 181 : "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1045 181 : CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1046 : END IF
1047 326 : IF (cdft_control%reuse_precond) THEN
1048 0 : reuse_precond = .FALSE.
1049 0 : cdft_control%nreused = 0
1050 : END IF
1051 512 : cdft_outer_loop: DO
1052 : ! Change outer_scf settings to OT settings
1053 512 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1054 : ! Solve electronic structure with fixed value of constraint
1055 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1056 512 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1057 : ! Decide whether to reuse the preconditioner on the next iteration
1058 512 : IF (cdft_control%reuse_precond) THEN
1059 : ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1060 : ! usually this means that the electronic structure has already converged to the correct state
1061 : ! but the constraint optimizer keeps jumping over the optimal solution
1062 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1063 0 : .AND. cdft_control%total_steps /= 1) &
1064 0 : cdft_control%nreused = cdft_control%nreused - 1
1065 : ! SCF converged in less than precond_freq steps
1066 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count .LE. cdft_control%precond_freq .AND. &
1067 0 : cdft_control%total_steps /= 1 .AND. cdft_control%nreused .LT. cdft_control%max_reuse) THEN
1068 0 : reuse_precond = .TRUE.
1069 0 : cdft_control%nreused = cdft_control%nreused + 1
1070 : ELSE
1071 0 : reuse_precond = .FALSE.
1072 0 : cdft_control%nreused = 0
1073 : END IF
1074 : END IF
1075 : ! Update history purging counters
1076 512 : IF (first_iteration .AND. cdft_control%purge_history) THEN
1077 0 : cdft_control%istep = cdft_control%istep + 1
1078 0 : IF (scf_env%outer_scf%iter_count .GT. 1) THEN
1079 0 : cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1080 0 : IF (cdft_control%nbad_conv .GE. cdft_control%purge_freq .AND. &
1081 : cdft_control%istep .GE. cdft_control%purge_offset) THEN
1082 0 : cdft_control%nbad_conv = 0
1083 0 : cdft_control%istep = 0
1084 0 : cdft_control%should_purge = .TRUE.
1085 : END IF
1086 : END IF
1087 : END IF
1088 512 : first_iteration = .FALSE.
1089 : ! Change outer_scf settings to CDFT settings
1090 512 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1091 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1092 512 : cdft_loop_converged, exit_cdft_loop)
1093 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1094 : energy, cdft_control%total_steps, &
1095 512 : should_stop, cdft_loop_converged, cdft_loop=.TRUE.)
1096 512 : IF (exit_cdft_loop) EXIT cdft_outer_loop
1097 : ! Check if the inverse Jacobian needs to be calculated
1098 186 : CALL qs_calculate_inverse_jacobian(qs_env)
1099 : ! Check if a line search should be performed to find an optimal step size for the optimizer
1100 186 : CALL qs_cdft_line_search(qs_env)
1101 : ! Optimize constraint
1102 186 : CALL outer_loop_optimize(scf_env, scf_control)
1103 186 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1104 512 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1105 : END DO cdft_outer_loop
1106 :
1107 326 : cdft_control%ienergy = cdft_control%ienergy + 1
1108 :
1109 : ! Store needed arrays for ET coupling calculation
1110 326 : IF (cdft_control%do_et) THEN
1111 176 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1112 176 : nvar = SIZE(cdft_control%target)
1113 : ! Matrix representation of weight function
1114 708 : ALLOCATE (cdft_control%wmat(nvar))
1115 356 : DO ivar = 1, nvar
1116 180 : CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1117 : CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1118 180 : name="ET_RESTRAINT_MATRIX")
1119 180 : CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1120 : CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1121 : hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1122 : calculate_forces=.FALSE., &
1123 356 : gapw=dft_control%qs_control%gapw)
1124 : END DO
1125 : ! Overlap matrix
1126 176 : CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1127 : CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1128 176 : name="OVERLAP")
1129 : ! Molecular orbital coefficients
1130 176 : NULLIFY (cdft_control%mo_coeff)
1131 880 : ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1132 528 : DO ispin = 1, dft_control%nspins
1133 : CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1134 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1135 352 : name="MO_COEFF_A"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1136 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1137 528 : cdft_control%mo_coeff(ispin))
1138 : END DO
1139 : ! Density matrix
1140 176 : IF (cdft_control%calculate_metric) THEN
1141 24 : CALL get_qs_env(qs_env, rho=rho)
1142 24 : CALL qs_rho_get(rho, rho_ao=rho_ao)
1143 120 : ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1144 72 : DO ispin = 1, dft_control%nspins
1145 48 : NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1146 48 : CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1147 : CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1148 72 : name="DENSITY MATRIX")
1149 : END DO
1150 : END IF
1151 : ! Copy occupation numbers if non-uniform occupation
1152 176 : uniform_occupation = .TRUE.
1153 528 : DO ispin = 1, dft_control%nspins
1154 352 : CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1155 584 : uniform_occupation = uniform_occupation .AND. my_uocc
1156 : END DO
1157 176 : IF (.NOT. uniform_occupation) THEN
1158 140 : ALLOCATE (cdft_control%occupations(dft_control%nspins))
1159 84 : DO ispin = 1, dft_control%nspins
1160 : CALL get_mo_set(mo_set=mos(ispin), &
1161 : nmo=nmo, &
1162 56 : occupation_numbers=mo_occupations)
1163 168 : ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1164 588 : cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1165 : END DO
1166 : END IF
1167 : END IF
1168 :
1169 : ! Deallocate constraint storage if forces are not needed
1170 : ! In case of a simulation with multiple force_evals,
1171 : ! deallocate only if weight function should not be copied to different force_evals
1172 326 : IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1173 148 : CALL get_qs_env(qs_env, pw_env=pw_env)
1174 148 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1175 308 : DO iatom = 1, SIZE(cdft_control%group)
1176 160 : CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1177 308 : DEALLOCATE (cdft_control%group(iatom)%weight)
1178 : END DO
1179 148 : IF (cdft_control%atomic_charges) THEN
1180 256 : DO iatom = 1, cdft_control%natoms
1181 256 : CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1182 : END DO
1183 84 : DEALLOCATE (cdft_control%charge)
1184 : END IF
1185 148 : IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1186 : cdft_control%becke_control%cavity_confine) THEN
1187 120 : IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1188 110 : CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1189 : ELSE
1190 10 : DEALLOCATE (cdft_control%becke_control%cavity_mat)
1191 : END IF
1192 28 : ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1193 20 : IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1194 0 : CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1195 : END IF
1196 : END IF
1197 148 : IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1198 148 : cdft_control%need_pot = .TRUE.
1199 148 : cdft_control%external_control = .FALSE.
1200 : END IF
1201 :
1202 326 : CALL timestop(handle)
1203 :
1204 326 : END SUBROUTINE cdft_scf
1205 :
1206 : ! **************************************************************************************************
1207 : !> \brief perform cleanup operations for cdft_control
1208 : !> \param cdft_control container for the external CDFT SCF loop variables
1209 : !> \par History
1210 : !> 12.2015 created [Nico Holmberg]
1211 : !> \author Nico Holmberg
1212 : ! **************************************************************************************************
1213 326 : SUBROUTINE cdft_control_cleanup(cdft_control)
1214 : TYPE(cdft_control_type), POINTER :: cdft_control
1215 :
1216 326 : IF (ASSOCIATED(cdft_control%constraint%variables)) &
1217 326 : DEALLOCATE (cdft_control%constraint%variables)
1218 326 : IF (ASSOCIATED(cdft_control%constraint%count)) &
1219 326 : DEALLOCATE (cdft_control%constraint%count)
1220 326 : IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1221 326 : DEALLOCATE (cdft_control%constraint%gradient)
1222 326 : IF (ASSOCIATED(cdft_control%constraint%energy)) &
1223 326 : DEALLOCATE (cdft_control%constraint%energy)
1224 326 : IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1225 : cdft_control%constraint%deallocate_jacobian) &
1226 4 : DEALLOCATE (cdft_control%constraint%inv_jacobian)
1227 :
1228 326 : END SUBROUTINE cdft_control_cleanup
1229 :
1230 : ! **************************************************************************************************
1231 : !> \brief Calculates the finite difference inverse Jacobian
1232 : !> \param qs_env the qs_environment_type where to compute the Jacobian
1233 : !> \par History
1234 : !> 01.2017 created [Nico Holmberg]
1235 : ! **************************************************************************************************
1236 186 : SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1237 : TYPE(qs_environment_type), POINTER :: qs_env
1238 :
1239 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_calculate_inverse_jacobian'
1240 :
1241 : CHARACTER(len=default_path_length) :: project_name
1242 : INTEGER :: counter, handle, i, ispin, iter_count, &
1243 : iwork, j, max_scf, nspins, nsteps, &
1244 : nvar, nwork, output_unit, pwork, &
1245 : tsteps, twork
1246 : LOGICAL :: converged, explicit_jacobian, &
1247 : should_build, should_stop, &
1248 : use_md_history
1249 : REAL(KIND=dp) :: inv_error, step_size
1250 186 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1251 186 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1252 186 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1253 186 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1254 : TYPE(cdft_control_type), POINTER :: cdft_control
1255 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1256 186 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1257 186 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1258 : TYPE(dft_control_type), POINTER :: dft_control
1259 186 : TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1260 186 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1261 : TYPE(mp_para_env_type), POINTER :: para_env
1262 : TYPE(qs_energy_type), POINTER :: energy_qs
1263 : TYPE(qs_ks_env_type), POINTER :: ks_env
1264 : TYPE(qs_rho_type), POINTER :: rho
1265 : TYPE(qs_scf_env_type), POINTER :: scf_env
1266 : TYPE(scf_control_type), POINTER :: scf_control
1267 :
1268 186 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1269 186 : ks_env, scf_env, scf_control, dft_control, cdft_control, &
1270 186 : inv_jacobian, para_env, tmp_logger, energy_qs)
1271 372 : logger => cp_get_default_logger()
1272 :
1273 186 : CPASSERT(ASSOCIATED(qs_env))
1274 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1275 : scf_control=scf_control, mos=mos, rho=rho, &
1276 : dft_control=dft_control, &
1277 186 : para_env=para_env, energy=energy_qs)
1278 186 : explicit_jacobian = .FALSE.
1279 186 : should_build = .FALSE.
1280 186 : use_md_history = .FALSE.
1281 186 : iter_count = scf_env%outer_scf%iter_count
1282 : ! Quick exit if optimizer does not require Jacobian
1283 186 : IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1284 : ! Check if Jacobian should be calculated and initialize
1285 118 : CALL timeset(routineN, handle)
1286 118 : CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1287 118 : IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1288 : ! Restart from previously calculated inverse Jacobian
1289 6 : should_build = .FALSE.
1290 6 : CALL restart_inverse_jacobian(qs_env)
1291 : END IF
1292 118 : IF (should_build) THEN
1293 78 : scf_env%outer_scf%deallocate_jacobian = .FALSE.
1294 : ! Actually need to (re)build the Jacobian
1295 78 : IF (explicit_jacobian) THEN
1296 : ! Build Jacobian with finite differences
1297 62 : cdft_control => dft_control%qs_control%cdft_control
1298 62 : IF (.NOT. ASSOCIATED(cdft_control)) &
1299 : CALL cp_abort(__LOCATION__, &
1300 : "Optimizers that need the explicit Jacobian can"// &
1301 0 : " only be used together with a valid CDFT constraint.")
1302 : ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1303 62 : project_name = logger%iter_info%project_name
1304 62 : CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1305 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1306 62 : nspins = dft_control%nspins
1307 310 : ALLOCATE (mos_stashed(nspins))
1308 186 : DO ispin = 1, nspins
1309 186 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1310 : END DO
1311 62 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1312 62 : p_rmpv => rho_ao_kp(:, 1)
1313 : ! Allocate work
1314 62 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1315 62 : max_scf = scf_control%outer_scf%max_scf + 1
1316 248 : ALLOCATE (gradient(nvar, max_scf))
1317 1310 : gradient = scf_env%outer_scf%gradient
1318 186 : ALLOCATE (energy(max_scf))
1319 594 : energy = scf_env%outer_scf%energy
1320 248 : ALLOCATE (jacobian(nvar, nvar))
1321 282 : jacobian = 0.0_dp
1322 62 : nsteps = cdft_control%total_steps
1323 : ! Setup finite difference scheme
1324 62 : CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1325 62 : twork = pwork - nwork
1326 148 : DO i = 1, nvar
1327 282 : jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1328 : END DO
1329 : ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1330 62 : CALL cp_add_default_logger(tmp_logger)
1331 148 : DO i = 1, nvar
1332 86 : IF (output_unit > 0) THEN
1333 43 : WRITE (output_unit, FMT="(A)") " "
1334 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1335 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1336 43 : " ### Constraint ", i, " of ", nvar, " ###"
1337 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1338 : END IF
1339 86 : counter = 0
1340 332 : DO iwork = nwork, pwork
1341 184 : IF (iwork == 0) CYCLE
1342 98 : counter = counter + 1
1343 98 : IF (output_unit > 0) THEN
1344 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1345 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1346 49 : " ### Energy evaluation ", counter, " of ", twork, " ###"
1347 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1348 : END IF
1349 98 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1350 90 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1351 : ELSE
1352 8 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1353 : END IF
1354 244 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1355 : scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1356 98 : step_multiplier(iwork)*step_size
1357 98 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1358 98 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1359 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1360 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1361 98 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1362 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1363 : ! Update (iter_count + 1) element of gradient and print constraint info
1364 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1365 98 : CALL outer_loop_gradient(qs_env, scf_env)
1366 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1367 : energy_qs, cdft_control%total_steps, &
1368 98 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1369 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1370 : ! Update Jacobian
1371 244 : DO j = 1, nvar
1372 244 : jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1373 : END DO
1374 : ! Reset everything to last converged state
1375 244 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1376 2026 : scf_env%outer_scf%gradient = gradient
1377 878 : scf_env%outer_scf%energy = energy
1378 98 : cdft_control%total_steps = nsteps
1379 294 : DO ispin = 1, nspins
1380 196 : CALL deallocate_mo_set(mos(ispin))
1381 196 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1382 : CALL calculate_density_matrix(mos(ispin), &
1383 294 : p_rmpv(ispin)%matrix)
1384 : END DO
1385 98 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1386 368 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1387 : END DO
1388 : END DO
1389 62 : CALL cp_rm_default_logger()
1390 62 : CALL cp_logger_release(tmp_logger)
1391 : ! Finalize and invert Jacobian
1392 148 : DO j = 1, nvar
1393 282 : DO i = 1, nvar
1394 220 : jacobian(i, j) = jacobian(i, j)/dh(j)
1395 : END DO
1396 : END DO
1397 62 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1398 102 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1399 62 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1400 62 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1401 62 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1402 : ! Release temporary storage
1403 186 : DO ispin = 1, nspins
1404 186 : CALL deallocate_mo_set(mos_stashed(ispin))
1405 : END DO
1406 62 : DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1407 186 : IF (output_unit > 0) THEN
1408 : WRITE (output_unit, FMT="(/,A)") &
1409 31 : " ================================== JACOBIAN CALCULATED =================================="
1410 31 : CALL close_file(unit_number=output_unit)
1411 : END IF
1412 : ELSE
1413 : ! Build a strictly diagonal Jacobian from history and invert it
1414 16 : CALL build_diagonal_jacobian(qs_env, used_history)
1415 : END IF
1416 : END IF
1417 118 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1418 : ! Write restart file for inverse Jacobian
1419 55 : CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1420 : END IF
1421 : ! Update counter
1422 118 : scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1423 118 : CALL timestop(handle)
1424 :
1425 372 : END SUBROUTINE qs_calculate_inverse_jacobian
1426 :
1427 : ! **************************************************************************************************
1428 : !> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1429 : !> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1430 : !> variables.
1431 : !> \param qs_env the qs_environment_type where to perform the line search
1432 : !> \par History
1433 : !> 02.2017 created [Nico Holmberg]
1434 : ! **************************************************************************************************
1435 186 : SUBROUTINE qs_cdft_line_search(qs_env)
1436 : TYPE(qs_environment_type), POINTER :: qs_env
1437 :
1438 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_cdft_line_search'
1439 :
1440 : CHARACTER(len=default_path_length) :: project_name
1441 : INTEGER :: handle, i, ispin, iter_count, &
1442 : max_linesearch, max_scf, nspins, &
1443 : nsteps, nvar, output_unit, tsteps
1444 : LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1445 : reached_maxls, should_exit, should_stop, sign_changed
1446 186 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1447 : REAL(KIND=dp) :: alpha, alpha_ls, factor, norm_ls
1448 186 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1449 186 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1450 : REAL(KIND=dp), EXTERNAL :: dnrm2
1451 : TYPE(cdft_control_type), POINTER :: cdft_control
1452 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1453 186 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1454 186 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1455 : TYPE(dft_control_type), POINTER :: dft_control
1456 186 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1457 : TYPE(mp_para_env_type), POINTER :: para_env
1458 : TYPE(qs_energy_type), POINTER :: energy_qs
1459 : TYPE(qs_ks_env_type), POINTER :: ks_env
1460 : TYPE(qs_rho_type), POINTER :: rho
1461 : TYPE(qs_scf_env_type), POINTER :: scf_env
1462 : TYPE(scf_control_type), POINTER :: scf_control
1463 :
1464 186 : CALL timeset(routineN, handle)
1465 :
1466 186 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1467 186 : ks_env, scf_env, scf_control, dft_control, &
1468 186 : cdft_control, inv_jacobian, para_env, &
1469 186 : tmp_logger, energy_qs)
1470 186 : logger => cp_get_default_logger()
1471 :
1472 186 : CPASSERT(ASSOCIATED(qs_env))
1473 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1474 : scf_control=scf_control, mos=mos, rho=rho, &
1475 : dft_control=dft_control, &
1476 186 : para_env=para_env, energy=energy_qs)
1477 186 : do_linesearch = .FALSE.
1478 186 : SELECT CASE (scf_control%outer_scf%optimizer)
1479 : CASE DEFAULT
1480 : do_linesearch = .FALSE.
1481 : CASE (outer_scf_optimizer_newton_ls)
1482 24 : do_linesearch = .TRUE.
1483 : CASE (outer_scf_optimizer_broyden)
1484 186 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1485 : CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1486 0 : do_linesearch = .FALSE.
1487 : CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1488 0 : cdft_control => dft_control%qs_control%cdft_control
1489 0 : IF (.NOT. ASSOCIATED(cdft_control)) &
1490 : CALL cp_abort(__LOCATION__, &
1491 : "Optimizers that perform a line search can"// &
1492 0 : " only be used together with a valid CDFT constraint")
1493 0 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1494 : do_linesearch = .TRUE.
1495 : END SELECT
1496 : END SELECT
1497 : IF (do_linesearch) THEN
1498 8 : BLOCK
1499 8 : TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1500 8 : cdft_control => dft_control%qs_control%cdft_control
1501 8 : IF (.NOT. ASSOCIATED(cdft_control)) &
1502 : CALL cp_abort(__LOCATION__, &
1503 : "Optimizers that perform a line search can"// &
1504 0 : " only be used together with a valid CDFT constraint")
1505 8 : CPASSERT(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1506 8 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1507 8 : alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1508 8 : iter_count = scf_env%outer_scf%iter_count
1509 : ! Redirect output from line search procedure to a new file by creating a temporary logger
1510 8 : project_name = logger%iter_info%project_name
1511 8 : CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1512 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1513 8 : nspins = dft_control%nspins
1514 40 : ALLOCATE (mos_stashed(nspins))
1515 24 : DO ispin = 1, nspins
1516 24 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1517 : END DO
1518 8 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1519 8 : p_rmpv => rho_ao_kp(:, 1)
1520 8 : nsteps = cdft_control%total_steps
1521 : ! Allocate work
1522 8 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1523 8 : max_scf = scf_control%outer_scf%max_scf + 1
1524 8 : max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1525 8 : continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1526 8 : factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1527 8 : continue_ls_exit = .FALSE.
1528 8 : found_solution = .FALSE.
1529 32 : ALLOCATE (gradient(nvar, max_scf))
1530 104 : gradient = scf_env%outer_scf%gradient
1531 24 : ALLOCATE (energy(max_scf))
1532 56 : energy = scf_env%outer_scf%energy
1533 8 : reached_maxls = .FALSE.
1534 : ! Broyden optimizers: perform update of inv_jacobian if necessary
1535 8 : IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1536 0 : CALL outer_loop_optimize(scf_env, scf_control)
1537 : ! Reset the variables and prevent a reupdate of inv_jacobian
1538 0 : scf_env%outer_scf%variables(:, iter_count + 1) = 0
1539 0 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1540 : END IF
1541 : ! Print some info
1542 8 : IF (output_unit > 0) THEN
1543 : WRITE (output_unit, FMT="(/,A)") &
1544 4 : " ================================== LINE SEARCH STARTED =================================="
1545 : WRITE (output_unit, FMT="(A,I5,A)") &
1546 4 : " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1547 4 : IF (continue_ls) THEN
1548 : WRITE (output_unit, FMT="(A)") &
1549 2 : " Line search continues until best step size is found or max steps are reached"
1550 : END IF
1551 : WRITE (output_unit, '(/,A,F5.3)') &
1552 4 : " Initial step size: ", alpha
1553 : WRITE (output_unit, '(/,A,F5.3)') &
1554 4 : " Step size update factor: ", factor
1555 : WRITE (output_unit, '(/,A,I10,A,I10)') &
1556 4 : " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1557 : END IF
1558 : ! Perform backtracking line search
1559 8 : CALL cp_add_default_logger(tmp_logger)
1560 16 : DO i = 1, max_linesearch
1561 16 : IF (output_unit > 0) THEN
1562 8 : WRITE (output_unit, FMT="(A)") " "
1563 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1564 : WRITE (output_unit, '(A,I10,A)') &
1565 8 : " ### Line search step: ", i, " ###"
1566 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1567 : END IF
1568 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1569 : ! Newton update of CDFT variables with a step size of alpha
1570 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1571 144 : MATMUL(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1572 : ! With updated CDFT variables, perform SCF
1573 16 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1574 16 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1575 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1576 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1577 16 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1578 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1579 : ! Update (iter_count + 1) element of gradient and print constraint info
1580 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1581 16 : CALL outer_loop_gradient(qs_env, scf_env)
1582 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1583 : energy_qs, cdft_control%total_steps, &
1584 16 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1585 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1586 : ! Store sign of initial gradient for each variable for continue_ls
1587 16 : IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1588 12 : ALLOCATE (positive_sign(nvar))
1589 8 : DO ispin = 1, nvar
1590 8 : positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp
1591 : END DO
1592 : END IF
1593 : ! Check if the L2 norm of the gradient decreased
1594 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1595 16 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .LT. &
1596 : dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1597 : ! Optimal step size found
1598 14 : IF (.NOT. continue_ls) THEN
1599 : should_exit = .TRUE.
1600 : ELSE
1601 : ! But line search continues for at least one more iteration in an attempt to find a better solution
1602 : ! if max number of steps is not exceeded
1603 10 : IF (found_solution) THEN
1604 : ! Check if the norm also decreased w.r.t. to previously found solution
1605 6 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .GT. norm_ls) THEN
1606 : ! Norm increased => accept previous solution and exit
1607 : continue_ls_exit = .TRUE.
1608 : END IF
1609 : END IF
1610 : ! Store current state and the value of alpha
1611 10 : IF (.NOT. continue_ls_exit) THEN
1612 10 : should_exit = .FALSE.
1613 10 : alpha_ls = alpha
1614 10 : found_solution = .TRUE.
1615 10 : norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1616 : ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1617 : ! In this case we should exit because further line search steps will just increase the norm
1618 10 : sign_changed = .TRUE.
1619 20 : DO ispin = 1, nvar
1620 : sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1621 28 : scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp)
1622 : END DO
1623 10 : IF (.NOT. ALLOCATED(mos_ls)) THEN
1624 16 : ALLOCATE (mos_ls(nspins))
1625 : ELSE
1626 18 : DO ispin = 1, nspins
1627 18 : CALL deallocate_mo_set(mos_ls(ispin))
1628 : END DO
1629 : END IF
1630 30 : DO ispin = 1, nspins
1631 30 : CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1632 : END DO
1633 10 : alpha = alpha*factor
1634 : ! Exit on last iteration
1635 10 : IF (i == max_linesearch) continue_ls_exit = .TRUE.
1636 : ! Exit if constraint target is satisfied to requested tolerance
1637 30 : IF (SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) .LT. &
1638 : scf_control%outer_scf%eps_scf) &
1639 2 : continue_ls_exit = .TRUE.
1640 : ! Exit if line search jumped over the optimal step length
1641 10 : IF (sign_changed) continue_ls_exit = .TRUE.
1642 : END IF
1643 : END IF
1644 : ELSE
1645 : ! Gradient increased => alpha is too large (if the gradient function is smooth)
1646 2 : should_exit = .FALSE.
1647 : ! Update alpha using Armijo's scheme
1648 2 : alpha = alpha*factor
1649 : END IF
1650 16 : IF (continue_ls_exit) THEN
1651 : ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1652 4 : alpha = alpha_ls
1653 12 : DO ispin = 1, nspins
1654 8 : CALL deallocate_mo_set(mos(ispin))
1655 8 : CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1656 : CALL calculate_density_matrix(mos(ispin), &
1657 8 : p_rmpv(ispin)%matrix)
1658 12 : CALL deallocate_mo_set(mos_ls(ispin))
1659 : END DO
1660 4 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1661 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1662 4 : DEALLOCATE (mos_ls)
1663 : should_exit = .TRUE.
1664 : END IF
1665 : ! Reached max steps and SCF converged: continue with last iterated step size
1666 12 : IF (.NOT. should_exit .AND. &
1667 : (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1668 0 : should_exit = .TRUE.
1669 0 : reached_maxls = .TRUE.
1670 0 : alpha = alpha*(1.0_dp/factor)
1671 : END IF
1672 : ! Reset outer SCF environment to last converged state
1673 32 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1674 208 : scf_env%outer_scf%gradient = gradient
1675 112 : scf_env%outer_scf%energy = energy
1676 : ! Exit line search if a suitable step size was found
1677 16 : IF (should_exit) EXIT
1678 : ! Reset the electronic structure
1679 8 : cdft_control%total_steps = nsteps
1680 24 : DO ispin = 1, nspins
1681 16 : CALL deallocate_mo_set(mos(ispin))
1682 16 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1683 : CALL calculate_density_matrix(mos(ispin), &
1684 24 : p_rmpv(ispin)%matrix)
1685 : END DO
1686 8 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1687 24 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1688 : END DO
1689 8 : scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1690 8 : IF (.NOT. should_exit) THEN
1691 : CALL cp_warn(__LOCATION__, &
1692 0 : "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1693 0 : scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1694 : END IF
1695 8 : IF (reached_maxls) &
1696 : CALL cp_warn(__LOCATION__, &
1697 0 : "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1698 8 : CALL cp_rm_default_logger()
1699 8 : CALL cp_logger_release(tmp_logger)
1700 : ! Release temporary storage
1701 24 : DO ispin = 1, nspins
1702 24 : CALL deallocate_mo_set(mos_stashed(ispin))
1703 : END DO
1704 8 : DEALLOCATE (mos_stashed, gradient, energy)
1705 8 : IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1706 20 : IF (output_unit > 0) THEN
1707 : WRITE (output_unit, FMT="(/,A)") &
1708 4 : " ================================== LINE SEARCH COMPLETE =================================="
1709 4 : CALL close_file(unit_number=output_unit)
1710 : END IF
1711 : END BLOCK
1712 : END IF
1713 :
1714 186 : CALL timestop(handle)
1715 :
1716 186 : END SUBROUTINE qs_cdft_line_search
1717 :
1718 16 : END MODULE qs_scf
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