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 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: evaluate_core_matrix_p_mix_new,&
127 : qs_ks_update_qs_env
128 : USE qs_ks_types, ONLY: get_ks_env,&
129 : qs_ks_did_change,&
130 : qs_ks_env_type
131 : USE qs_mo_io, ONLY: write_mo_set_to_restart
132 : USE qs_mo_methods, ONLY: make_basis_simple,&
133 : make_basis_sm
134 : USE qs_mo_occupation, ONLY: set_mo_occupation
135 : USE qs_mo_types, ONLY: deallocate_mo_set,&
136 : duplicate_mo_set,&
137 : get_mo_set,&
138 : mo_set_type,&
139 : reassign_allocated_mos
140 : USE qs_ot, ONLY: qs_ot_new_preconditioner
141 : USE qs_ot_scf, ONLY: ot_scf_init,&
142 : ot_scf_read_input
143 : USE qs_outer_scf, ONLY: outer_loop_gradient,&
144 : outer_loop_optimize,&
145 : outer_loop_purge_history,&
146 : outer_loop_switch,&
147 : outer_loop_update_qs_env
148 : USE qs_rho_methods, ONLY: qs_rho_update_rho
149 : USE qs_rho_types, ONLY: qs_rho_get,&
150 : qs_rho_type
151 : USE qs_scf_initialization, ONLY: qs_scf_env_initialize
152 : USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
153 : qs_scf_check_outer_exit,&
154 : qs_scf_density_mixing,&
155 : qs_scf_inner_finalize,&
156 : qs_scf_new_mos,&
157 : qs_scf_new_mos_kp,&
158 : qs_scf_rho_update,&
159 : qs_scf_set_loop_flags
160 : USE qs_scf_output, ONLY: qs_scf_cdft_info,&
161 : qs_scf_cdft_initial_info,&
162 : qs_scf_loop_info,&
163 : qs_scf_loop_print,&
164 : qs_scf_outer_loop_info,&
165 : qs_scf_write_mos
166 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
167 : USE qs_scf_types, ONLY: &
168 : block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
169 : general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
170 : smeagol_method_nr, special_diag_method_nr
171 : USE qs_wf_history_methods, ONLY: wfi_purge_history,&
172 : wfi_update
173 : USE scf_control_types, ONLY: scf_control_type
174 : USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
175 : run_smeagol_emtrans
176 : USE tblite_interface, ONLY: tb_get_energy,&
177 : tb_update_charges
178 : #include "./base/base_uses.f90"
179 :
180 : IMPLICIT NONE
181 :
182 : PRIVATE
183 :
184 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
185 : LOGICAL, PRIVATE :: reuse_precond = .FALSE.
186 : LOGICAL, PRIVATE :: used_history = .FALSE.
187 :
188 : PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
189 :
190 : CONTAINS
191 :
192 : ! **************************************************************************************************
193 : !> \brief perform an scf procedure in the given qs_env
194 : !> \param qs_env the qs_environment where to perform the scf procedure
195 : !> \param has_converged ...
196 : !> \param total_scf_steps ...
197 : !> \par History
198 : !> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
199 : !> \author fawzi
200 : !> \note
201 : ! **************************************************************************************************
202 18279 : SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
203 : TYPE(qs_environment_type), POINTER :: qs_env
204 : LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
205 : INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
206 :
207 : INTEGER :: ihistory, max_scf_tmp, tsteps
208 : LOGICAL :: converged, outer_scf_loop, should_stop
209 : LOGICAL, SAVE :: first_step_flag = .TRUE.
210 18279 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
211 : TYPE(cp_logger_type), POINTER :: logger
212 : TYPE(dft_control_type), POINTER :: dft_control
213 : TYPE(qs_scf_env_type), POINTER :: scf_env
214 : TYPE(scf_control_type), POINTER :: scf_control
215 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
216 :
217 18279 : NULLIFY (scf_env)
218 18279 : logger => cp_get_default_logger()
219 18279 : CPASSERT(ASSOCIATED(qs_env))
220 18279 : IF (PRESENT(has_converged)) THEN
221 0 : has_converged = .FALSE.
222 : END IF
223 18279 : IF (PRESENT(total_scf_steps)) THEN
224 0 : total_scf_steps = 0
225 : END IF
226 : CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
227 18279 : dft_control=dft_control, scf_control=scf_control)
228 18279 : IF (scf_control%max_scf > 0) THEN
229 :
230 17637 : dft_section => section_vals_get_subs_vals(input, "DFT")
231 17637 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
232 :
233 17637 : IF (.NOT. ASSOCIATED(scf_env)) THEN
234 5557 : CALL qs_scf_env_initialize(qs_env, scf_env)
235 : ! Moved here from qs_scf_env_initialize to be able to have more scf_env
236 5557 : CALL set_qs_env(qs_env, scf_env=scf_env)
237 : ELSE
238 12080 : CALL qs_scf_env_initialize(qs_env, scf_env)
239 : END IF
240 :
241 17637 : IF ((scf_control%density_guess == history_guess) .AND. (first_step_flag)) THEN
242 2 : max_scf_tmp = scf_control%max_scf
243 2 : scf_control%max_scf = 1
244 2 : outer_scf_loop = scf_control%outer_scf%have_scf
245 2 : scf_control%outer_scf%have_scf = .FALSE.
246 : END IF
247 :
248 17637 : IF (.NOT. dft_control%qs_control%cdft) THEN
249 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
250 17311 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
251 : ELSE
252 : ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
253 326 : CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
254 : END IF
255 :
256 : ! If SCF has not converged, then we should not start MP2
257 17637 : IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
258 :
259 : ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
260 17637 : IF (scf_control%outer_scf%have_scf) THEN
261 3935 : ihistory = scf_env%outer_scf%iter_count
262 : CALL get_qs_env(qs_env, gradient_history=gradient_history, &
263 3935 : variable_history=variable_history)
264 : ! We only store the latest two values
265 7900 : gradient_history(:, 1) = gradient_history(:, 2)
266 15800 : gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
267 7900 : variable_history(:, 1) = variable_history(:, 2)
268 15800 : variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
269 : ! Reset flag
270 3935 : IF (used_history) used_history = .FALSE.
271 : ! Update a counter and check if the Jacobian should be deallocated
272 3935 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
273 64 : scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
274 : IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) >= &
275 64 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
276 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
277 50 : scf_env%outer_scf%deallocate_jacobian = .TRUE.
278 : END IF
279 : END IF
280 : ! *** add the converged wavefunction to the wavefunction history
281 17637 : IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
282 : ((scf_control%density_guess /= history_guess) .OR. &
283 : (.NOT. first_step_flag))) THEN
284 17635 : IF (.NOT. dft_control%qs_control%cdft) THEN
285 17309 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
286 : ELSE
287 326 : IF (dft_control%qs_control%cdft_control%should_purge) THEN
288 0 : CALL wfi_purge_history(qs_env)
289 0 : CALL outer_loop_purge_history(qs_env)
290 0 : dft_control%qs_control%cdft_control%should_purge = .FALSE.
291 : ELSE
292 326 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
293 : END IF
294 : END IF
295 2 : ELSE IF ((scf_control%density_guess == history_guess) .AND. &
296 : (first_step_flag)) THEN
297 2 : scf_control%max_scf = max_scf_tmp
298 2 : scf_control%outer_scf%have_scf = outer_scf_loop
299 2 : first_step_flag = .FALSE.
300 : END IF
301 :
302 : ! *** compute properties that depend on the converged wavefunction
303 17637 : IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
304 :
305 : ! *** SMEAGOL interface ***
306 17637 : IF (.NOT. (should_stop)) THEN
307 : ! compute properties that depend on the converged wavefunction ..
308 17637 : CALL run_smeagol_emtrans(qs_env, last=.TRUE., iter=0)
309 : ! .. or save matrices related to bulk leads
310 17637 : CALL run_smeagol_bulktrans(qs_env)
311 : END IF
312 :
313 : ! *** cleanup
314 17637 : CALL scf_env_cleanup(scf_env)
315 17637 : IF (dft_control%qs_control%cdft) &
316 326 : CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
317 :
318 17637 : IF (PRESENT(has_converged)) THEN
319 0 : has_converged = converged
320 : END IF
321 17637 : IF (PRESENT(total_scf_steps)) THEN
322 0 : total_scf_steps = tsteps
323 : END IF
324 :
325 : END IF
326 :
327 18279 : END SUBROUTINE scf
328 :
329 : ! **************************************************************************************************
330 : !> \brief perform an scf loop
331 : !> \param scf_env the scf_env where to perform the scf procedure
332 : !> \param scf_control ...
333 : !> \param qs_env the qs_env, the scf_env lives in
334 : !> \param converged will be true / false if converged is reached
335 : !> \param should_stop ...
336 : !> \param total_scf_steps ...
337 : !> \par History
338 : !> long history, see cvs and qs_scf module history
339 : !> 02.2003 introduced scf_env [fawzi]
340 : !> 09.2005 Frozen density approximation [TdK]
341 : !> 06.2007 Check for SCF iteration count early [jgh]
342 : !> 10.2019 switch_surf_dip [SGh]
343 : !> \author Matthias Krack
344 : !> \note
345 : ! **************************************************************************************************
346 17939 : SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
347 :
348 : TYPE(qs_scf_env_type), POINTER :: scf_env
349 : TYPE(scf_control_type), POINTER :: scf_control
350 : TYPE(qs_environment_type), POINTER :: qs_env
351 : LOGICAL, INTENT(OUT) :: converged, should_stop
352 : INTEGER, INTENT(OUT) :: total_scf_steps
353 :
354 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_env_do_scf'
355 :
356 : CHARACTER(LEN=default_string_length) :: description, name
357 : INTEGER :: ext_master_id, handle, handle2, i_tmp, &
358 : ic, ispin, iter_count, output_unit, &
359 : scf_energy_message_tag, total_steps
360 : LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, &
361 : inner_loop_converged, just_energy, outer_loop_converged
362 : REAL(KIND=dp) :: t1, t2
363 : REAL(KIND=dp), DIMENSION(3) :: res_val_3
364 17939 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
365 : TYPE(cp_logger_type), POINTER :: logger
366 : TYPE(cp_result_type), POINTER :: results
367 17939 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
368 17939 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
369 : TYPE(dft_control_type), POINTER :: dft_control
370 : TYPE(energy_correction_type), POINTER :: ec_env
371 : TYPE(kpoint_type), POINTER :: kpoints
372 17939 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
373 : TYPE(mp_comm_type) :: external_comm
374 : TYPE(mp_para_env_type), POINTER :: para_env
375 17939 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
376 : TYPE(pw_env_type), POINTER :: pw_env
377 : TYPE(qs_charges_type), POINTER :: qs_charges
378 : TYPE(qs_energy_type), POINTER :: energy
379 17939 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
380 : TYPE(qs_ks_env_type), POINTER :: ks_env
381 : TYPE(qs_rho_type), POINTER :: rho
382 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
383 :
384 17939 : CALL timeset(routineN, handle)
385 :
386 17939 : NULLIFY (dft_control, rho, energy, &
387 17939 : logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
388 17939 : particle_set, dft_section, input, &
389 17939 : scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
390 :
391 17939 : CPASSERT(ASSOCIATED(scf_env))
392 17939 : CPASSERT(ASSOCIATED(qs_env))
393 :
394 17939 : logger => cp_get_default_logger()
395 17939 : t1 = m_walltime()
396 :
397 : CALL get_qs_env(qs_env=qs_env, &
398 : energy=energy, &
399 : particle_set=particle_set, &
400 : qs_charges=qs_charges, &
401 : ks_env=ks_env, &
402 : atomic_kind_set=atomic_kind_set, &
403 : qs_kind_set=qs_kind_set, &
404 : rho=rho, &
405 : mos=mos, &
406 : input=input, &
407 : dft_control=dft_control, &
408 : do_kpoints=do_kpoints, &
409 : kpoints=kpoints, &
410 : results=results, &
411 : pw_env=pw_env, &
412 17939 : para_env=para_env)
413 :
414 17939 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
415 :
416 17939 : dft_section => section_vals_get_subs_vals(input, "DFT")
417 17939 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
418 :
419 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
420 17939 : extension=".scfLog")
421 :
422 17939 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
423 9152 : "SCF WAVEFUNCTION OPTIMIZATION"
424 :
425 : ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
426 17939 : IF (dft_control%switch_surf_dip) THEN
427 2 : CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
428 4 : DO ispin = 1, dft_control%nspins
429 4 : CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
430 : END DO
431 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
432 1 : "COPIED mos_last_converged ---> mos"
433 : END IF
434 :
435 17939 : IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
436 : WRITE (UNIT=output_unit, &
437 : FMT="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
438 6049 : "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
439 12098 : REPEAT("-", 78)
440 : END IF
441 17939 : CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
442 :
443 : ! check for external communicator and if the intermediate energy should be sent
444 71756 : res_val_3(:) = -1.0_dp
445 17939 : description = "[EXT_SCF_ENER_COMM]"
446 17939 : IF (test_for_result(results, description=description)) THEN
447 : CALL get_results(results, description=description, &
448 0 : values=res_val_3, n_entries=i_tmp)
449 0 : CPASSERT(i_tmp == 3)
450 0 : IF (ALL(res_val_3(:) <= 0.0)) &
451 : CALL cp_abort(__LOCATION__, &
452 : " Trying to access result ("//TRIM(description)// &
453 0 : ") which is not correctly stored.")
454 0 : CALL external_comm%set_handle(NINT(res_val_3(1)))
455 : END IF
456 17939 : ext_master_id = NINT(res_val_3(2))
457 17939 : scf_energy_message_tag = NINT(res_val_3(3))
458 :
459 : ! *** outer loop of the scf, can treat other variables,
460 : ! *** such as lagrangian multipliers
461 17939 : scf_env%outer_scf%iter_count = 0
462 17939 : iter_count = 0
463 17939 : total_steps = 0
464 17939 : energy%tot_old = 0.0_dp
465 :
466 794 : scf_outer_loop: DO
467 :
468 : CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
469 18733 : scf_section=scf_section)
470 :
471 : CALL qs_scf_set_loop_flags(scf_env, diis_step, &
472 18733 : energy_only, just_energy, exit_inner_loop)
473 :
474 : ! decide whether to switch off dipole correction for convergence purposes
475 18733 : dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
476 18733 : IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
477 : (scf_env%outer_scf%iter_count > FLOOR(scf_control%outer_scf%max_scf/2.0_dp))) THEN
478 0 : IF (dft_control%switch_surf_dip) THEN
479 0 : dft_control%surf_dip_correct_switch = .FALSE.
480 0 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
481 0 : "SURFACE DIPOLE CORRECTION switched off"
482 : END IF
483 : END IF
484 :
485 160027 : scf_loop: DO
486 :
487 160027 : CALL timeset(routineN//"_inner_loop", handle2)
488 :
489 160027 : IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
490 160027 : iter_count = iter_count + 1
491 160027 : CALL cp_iterate(logger%iter_info, last=.FALSE., iter_nr=iter_count)
492 :
493 160027 : IF (output_unit > 0) CALL m_flush(output_unit)
494 :
495 160027 : total_steps = total_steps + 1
496 160027 : just_energy = energy_only
497 :
498 : CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
499 160027 : calculate_forces=.FALSE.)
500 :
501 : ! print 'heavy weight' or relatively expensive quantities
502 160027 : CALL qs_scf_loop_print(qs_env, scf_env, para_env)
503 :
504 160027 : IF (do_kpoints) THEN
505 : ! kpoints
506 5330 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
507 0 : scf_control%smear%do_smear = .FALSE.
508 0 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe)
509 : ELSE
510 5330 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
511 : END IF
512 : ELSE
513 : ! Gamma points only
514 154697 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
515 14 : scf_control%smear%do_smear = .FALSE.
516 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
517 14 : dft_control%probe)
518 : ELSE
519 154683 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
520 : END IF
521 : END IF
522 :
523 : ! Print requested MO information (can be computationally expensive with OT)
524 160027 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.FALSE.)
525 :
526 160027 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
527 0 : CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .FALSE., .FALSE.)
528 0 : CALL evaluate_core_matrix_p_mix_new(qs_env)
529 0 : CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
530 : END IF
531 :
532 160027 : CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
533 :
534 160027 : t2 = m_walltime()
535 :
536 160027 : CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
537 :
538 160027 : IF (.NOT. just_energy) energy%tot_old = energy%total
539 :
540 : ! check for external communicator and if the intermediate energy should be sent
541 160027 : IF (scf_energy_message_tag > 0) THEN
542 0 : CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
543 : END IF
544 :
545 : CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
546 160027 : exit_inner_loop, inner_loop_converged, output_unit)
547 :
548 : ! In case we decide to exit we perform few more check to see if this one
549 : ! is really the last SCF step
550 160027 : IF (exit_inner_loop) THEN
551 :
552 18733 : CALL qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
553 :
554 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
555 18733 : outer_loop_converged, exit_outer_loop)
556 :
557 : ! Let's tag the last SCF cycle so we can print informations only of the last step
558 18733 : IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=iter_count)
559 :
560 : END IF
561 :
562 160027 : IF (do_kpoints) THEN
563 5330 : CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
564 : ELSE
565 : ! Write wavefunction restart file
566 154697 : IF (scf_env%method == ot_method_nr) THEN
567 : ! With OT: provide the Kohn-Sham matrix for the calculation of the MO eigenvalues
568 71682 : CALL get_ks_env(ks_env=ks_env, matrix_ks=matrix_ks)
569 : CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set, &
570 71682 : matrix_ks=matrix_ks)
571 : ELSE
572 83015 : CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
573 : END IF
574 :
575 : END IF
576 :
577 : ! Exit if we have finished with the SCF inner loop
578 160027 : IF (exit_inner_loop) THEN
579 18733 : CALL timestop(handle2)
580 : EXIT scf_loop
581 : END IF
582 :
583 141294 : IF (.NOT. BTEST(cp_print_key_should_output(logger%iter_info, &
584 : scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
585 141294 : t1 = m_walltime()
586 :
587 : ! mixing methods have the new density matrix in p_mix_new
588 141294 : IF (scf_env%mixing_method > 0) THEN
589 500398 : DO ic = 1, SIZE(rho_ao_kp, 2)
590 975053 : DO ispin = 1, dft_control%nspins
591 474655 : CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
592 898660 : CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
593 : END DO
594 : END DO
595 : END IF
596 :
597 : CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
598 141294 : mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
599 :
600 141294 : CALL timestop(handle2)
601 :
602 : END DO scf_loop
603 :
604 18733 : IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
605 :
606 : ! In case we use the OUTER SCF loop let's print some info..
607 : CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
608 5029 : energy, total_steps, should_stop, outer_loop_converged)
609 :
610 : ! Save MOs to converged MOs if outer_loop_converged and surf_dip_correct_switch is true
611 5029 : IF (exit_outer_loop) THEN
612 4235 : IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
613 : (dft_control%surf_dip_correct_switch)) THEN
614 4 : DO ispin = 1, dft_control%nspins
615 4 : CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
616 : END DO
617 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
618 1 : "COPIED mos ---> mos_last_converged"
619 : END IF
620 : END IF
621 :
622 5029 : IF (exit_outer_loop) EXIT scf_outer_loop
623 :
624 : !
625 794 : CALL outer_loop_optimize(scf_env, scf_control)
626 794 : CALL outer_loop_update_qs_env(qs_env, scf_env)
627 18733 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
628 :
629 : END DO scf_outer_loop
630 :
631 17939 : converged = inner_loop_converged .AND. outer_loop_converged
632 17939 : total_scf_steps = total_steps
633 :
634 17939 : IF (dft_control%qs_control%cdft) &
635 : dft_control%qs_control%cdft_control%total_steps = &
636 626 : dft_control%qs_control%cdft_control%total_steps + total_steps
637 :
638 17939 : IF (.NOT. converged) THEN
639 2166 : IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
640 2166 : CALL cp_warn(__LOCATION__, "SCF run NOT converged")
641 : ELSE
642 : CALL cp_abort(__LOCATION__, &
643 : "SCF run NOT converged. To continue the calculation "// &
644 0 : "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
645 : END IF
646 : END IF
647 :
648 : ! Skip Harris functional calculation if ground-state is NOT converged
649 17939 : IF (qs_env%energy_correction) THEN
650 606 : CALL get_qs_env(qs_env, ec_env=ec_env)
651 606 : ec_env%do_skip = .FALSE.
652 606 : IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .TRUE.
653 : END IF
654 :
655 : ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
656 38426 : DO ispin = 1, SIZE(mos) !fm -> dbcsr
657 38426 : IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
658 7181 : IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
659 0 : CPABORT("mo_coeff_b is not allocated") !fm->dbcsr
660 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
661 7181 : mos(ispin)%mo_coeff) !fm -> dbcsr
662 : END IF !fm->dbcsr
663 : END DO !fm -> dbcsr
664 :
665 17939 : CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
666 17939 : CALL timestop(handle)
667 :
668 17939 : END SUBROUTINE scf_env_do_scf
669 :
670 : ! **************************************************************************************************
671 : !> \brief inits those objects needed if you want to restart the scf with, say
672 : !> only a new initial guess, or different density functional or ...
673 : !> this will happen just before the scf loop starts
674 : !> \param scf_env ...
675 : !> \param qs_env ...
676 : !> \param scf_section ...
677 : !> \par History
678 : !> 03.2006 created [Joost VandeVondele]
679 : ! **************************************************************************************************
680 20873 : SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
681 :
682 : TYPE(qs_scf_env_type), POINTER :: scf_env
683 : TYPE(qs_environment_type), POINTER :: qs_env
684 : TYPE(section_vals_type), POINTER :: scf_section
685 :
686 : CHARACTER(LEN=*), PARAMETER :: routineN = 'init_scf_loop'
687 :
688 : INTEGER :: handle, ispin, nmo, number_of_OT_envs
689 : LOGICAL :: do_kpoints, do_rotation, &
690 : has_unit_metric, is_full_all
691 : TYPE(cp_fm_type), POINTER :: mo_coeff
692 20873 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
693 : TYPE(dbcsr_type), POINTER :: orthogonality_metric
694 : TYPE(dft_control_type), POINTER :: dft_control
695 : TYPE(kpoint_type), POINTER :: kpoints
696 20873 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
697 : TYPE(scf_control_type), POINTER :: scf_control
698 :
699 20873 : CALL timeset(routineN, handle)
700 :
701 20873 : NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
702 :
703 20873 : CPASSERT(ASSOCIATED(scf_env))
704 20873 : CPASSERT(ASSOCIATED(qs_env))
705 :
706 : CALL get_qs_env(qs_env=qs_env, &
707 : scf_control=scf_control, &
708 : dft_control=dft_control, &
709 : do_kpoints=do_kpoints, &
710 : kpoints=kpoints, &
711 20873 : mos=mos)
712 :
713 : ! if using mo_coeff_b then copy to fm
714 44699 : DO ispin = 1, SIZE(mos) !fm->dbcsr
715 44699 : IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
716 8152 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
717 : END IF !fm->dbcsr
718 : END DO !fm->dbcsr
719 :
720 : ! this just guarantees that all mo_occupations match the eigenvalues, if smear
721 44699 : DO ispin = 1, dft_control%nspins
722 : ! do not reset mo_occupations if the maximum overlap method is in use
723 44699 : IF (.NOT. scf_control%diagonalization%mom) THEN
724 : !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
725 : !and switches off the standard smearing
726 23782 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
727 4 : IF (scf_env%outer_scf%iter_count > 0) THEN
728 0 : scf_control%smear%do_smear = .FALSE.
729 : CALL set_mo_occupation(mo_set=mos(ispin), &
730 : smear=scf_control%smear, &
731 0 : probe=dft_control%probe)
732 : END IF
733 : ELSE
734 : CALL set_mo_occupation(mo_set=mos(ispin), &
735 23778 : smear=scf_control%smear)
736 : END IF
737 : END IF
738 : END DO
739 :
740 20873 : SELECT CASE (scf_env%method)
741 : CASE DEFAULT
742 :
743 0 : CPABORT("unknown scf method method:"//cp_to_string(scf_env%method))
744 :
745 : CASE (filter_matrix_diag_method_nr)
746 :
747 10 : IF (.NOT. scf_env%skip_diis) THEN
748 0 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
749 0 : ALLOCATE (scf_env%scf_diis_buffer)
750 0 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
751 : END IF
752 0 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
753 : END IF
754 :
755 : CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
756 14058 : IF (.NOT. scf_env%skip_diis) THEN
757 13786 : IF (do_kpoints) THEN
758 872 : IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
759 138 : ALLOCATE (kpoints%scf_diis_buffer)
760 138 : CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
761 : END IF
762 872 : CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
763 : ELSE
764 12914 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
765 3900 : ALLOCATE (scf_env%scf_diis_buffer)
766 3900 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
767 : END IF
768 12914 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
769 : END IF
770 : END IF
771 :
772 : CASE (ot_diag_method_nr)
773 8 : CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
774 :
775 8 : IF (.NOT. scf_env%skip_diis) THEN
776 6 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
777 6 : ALLOCATE (scf_env%scf_diis_buffer)
778 6 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
779 : END IF
780 6 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
781 : END IF
782 :
783 : ! disable DFTB and SE for now
784 : IF (dft_control%qs_control%dftb .OR. &
785 8 : dft_control%qs_control%xtb .OR. &
786 : dft_control%qs_control%semi_empirical) THEN
787 0 : CPABORT("DFTB and SE not available with OT/DIAG")
788 : END IF
789 :
790 : ! if an old preconditioner is still around (i.e. outer SCF is active),
791 : ! remove it if this could be worthwhile
792 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
793 : scf_control%diagonalization%ot_settings%preconditioner_type, &
794 8 : dft_control%nspins)
795 :
796 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
797 : scf_control%diagonalization%ot_settings%preconditioner_type, &
798 : scf_control%diagonalization%ot_settings%precond_solver_type, &
799 8 : scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
800 :
801 : CASE (block_davidson_diag_method_nr)
802 : ! Preconditioner initialized within the loop, when required
803 : CASE (ot_method_nr)
804 : CALL get_qs_env(qs_env, &
805 : has_unit_metric=has_unit_metric, &
806 : matrix_s=matrix_s, &
807 6781 : matrix_ks=matrix_ks)
808 :
809 : ! reortho the wavefunctions if we are having an outer scf and
810 : ! this is not the first iteration
811 : ! this is useful to avoid the build-up of numerical noise
812 : ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
813 6781 : IF (scf_control%do_outer_scf_reortho) THEN
814 6211 : IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
815 4279 : IF (scf_env%outer_scf%iter_count > 0) THEN
816 1707 : DO ispin = 1, dft_control%nspins
817 933 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
818 1707 : IF (has_unit_metric) THEN
819 110 : CALL make_basis_simple(mo_coeff, nmo)
820 : ELSE
821 823 : CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
822 : END IF
823 : END DO
824 : END IF
825 : END IF
826 : ELSE
827 : ! dont need any dirty trick for the numerically stable irac algorithm.
828 : END IF
829 :
830 6781 : IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
831 :
832 : ! restricted calculations require just one set of OT orbitals
833 6781 : number_of_OT_envs = dft_control%nspins
834 6781 : IF (dft_control%restricted) number_of_OT_envs = 1
835 :
836 1120114 : ALLOCATE (scf_env%qs_ot_env(number_of_OT_envs))
837 :
838 : ! XXX Joost XXX should disentangle reading input from this part
839 6781 : IF (scf_env%outer_scf%iter_count > 0) THEN
840 794 : IF (scf_env%iter_delta < scf_control%eps_diis) THEN
841 4 : scf_env%qs_ot_env(1)%settings%ot_state = 1
842 : END IF
843 : END IF
844 : !
845 6781 : CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
846 : !
847 6781 : IF (scf_env%outer_scf%iter_count > 0) THEN
848 794 : IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
849 : scf_control%max_scf = MAX(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
850 4 : scf_control%max_scf)
851 : END IF
852 : END IF
853 :
854 : ! keep a note that we are restricted
855 6781 : IF (dft_control%restricted) THEN
856 92 : scf_env%qs_ot_env(1)%restricted = .TRUE.
857 : ! requires rotation
858 92 : IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
859 : CALL cp_abort(__LOCATION__, &
860 : "Restricted calculation with OT requires orbital rotation. Please "// &
861 0 : "activate the OT%ROTATION keyword!")
862 : ELSE
863 14627 : scf_env%qs_ot_env(:)%restricted = .FALSE.
864 : END IF
865 :
866 : ! this will rotate the MOs to be eigen states, which is not compatible with rotation
867 : ! e.g. mo_derivs here do not yet include potentially different occupations numbers
868 6781 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
869 : ! only full all needs rotation
870 6781 : is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
871 6781 : IF (do_rotation .AND. is_full_all) &
872 0 : CPABORT('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
873 :
874 : ! might need the KS matrix to init properly
875 : CALL qs_ks_update_qs_env(qs_env, just_energy=.FALSE., &
876 6781 : calculate_forces=.FALSE.)
877 :
878 : ! if an old preconditioner is still around (i.e. outer SCF is active),
879 : ! remove it if this could be worthwhile
880 6781 : IF (.NOT. reuse_precond) &
881 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
882 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
883 6781 : dft_control%nspins)
884 :
885 : !
886 : ! preconditioning still needs to be done correctly with has_unit_metric
887 : ! notice that a big part of the preconditioning (S^-1) is fine anyhow
888 : !
889 6781 : IF (has_unit_metric) THEN
890 1134 : NULLIFY (orthogonality_metric)
891 : ELSE
892 5647 : orthogonality_metric => matrix_s(1)%matrix
893 : END IF
894 :
895 6781 : IF (.NOT. reuse_precond) &
896 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
897 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
898 : scf_env%qs_ot_env(1)%settings%precond_solver_type, &
899 : scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
900 : has_unit_metric=has_unit_metric, &
901 6781 : chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
902 6781 : IF (reuse_precond) reuse_precond = .FALSE.
903 :
904 : CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
905 : broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
906 6781 : qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
907 :
908 11581 : SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
909 : CASE (ot_precond_none)
910 : CASE (ot_precond_full_all, ot_precond_full_single_inverse)
911 10565 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
912 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
913 10565 : scf_env%ot_preconditioner(ispin)%preconditioner)
914 : END DO
915 : CASE (ot_precond_s_inverse, ot_precond_full_single)
916 152 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
917 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
918 152 : scf_env%ot_preconditioner(1)%preconditioner)
919 : END DO
920 : CASE DEFAULT
921 8228 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
922 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
923 2660 : scf_env%ot_preconditioner(1)%preconditioner)
924 : END DO
925 : END SELECT
926 : END IF
927 :
928 : ! if we have non-uniform occupations we should be using rotation
929 6781 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
930 35776 : DO ispin = 1, SIZE(mos)
931 14903 : IF (.NOT. mos(ispin)%uniform_occupation) THEN
932 0 : CPASSERT(do_rotation)
933 : END IF
934 : END DO
935 : END SELECT
936 :
937 : ! another safety check
938 20873 : IF (dft_control%low_spin_roks) THEN
939 24 : CPASSERT(scf_env%method == ot_method_nr)
940 24 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
941 24 : CPASSERT(do_rotation)
942 : END IF
943 :
944 20873 : CALL timestop(handle)
945 :
946 20873 : END SUBROUTINE init_scf_loop
947 :
948 : ! **************************************************************************************************
949 : !> \brief perform cleanup operations (like releasing temporary storage)
950 : !> at the end of the scf
951 : !> \param scf_env ...
952 : !> \par History
953 : !> 02.2003 created [fawzi]
954 : !> \author fawzi
955 : ! **************************************************************************************************
956 17683 : SUBROUTINE scf_env_cleanup(scf_env)
957 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
958 :
959 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_cleanup'
960 :
961 : INTEGER :: handle
962 :
963 17683 : CALL timeset(routineN, handle)
964 :
965 : ! Release SCF work storage
966 17683 : CALL cp_fm_release(scf_env%scf_work1)
967 :
968 17683 : IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
969 48 : CALL cp_fm_release(scf_env%scf_work1_red)
970 : END IF
971 17683 : IF (ASSOCIATED(scf_env%scf_work2)) THEN
972 11876 : CALL cp_fm_release(scf_env%scf_work2)
973 11876 : DEALLOCATE (scf_env%scf_work2)
974 : NULLIFY (scf_env%scf_work2)
975 : END IF
976 17683 : IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
977 48 : CALL cp_fm_release(scf_env%scf_work2_red)
978 48 : DEALLOCATE (scf_env%scf_work2_red)
979 : NULLIFY (scf_env%scf_work2_red)
980 : END IF
981 17683 : IF (ASSOCIATED(scf_env%ortho)) THEN
982 9208 : CALL cp_fm_release(scf_env%ortho)
983 9208 : DEALLOCATE (scf_env%ortho)
984 : NULLIFY (scf_env%ortho)
985 : END IF
986 17683 : IF (ASSOCIATED(scf_env%ortho_red)) THEN
987 48 : CALL cp_fm_release(scf_env%ortho_red)
988 48 : DEALLOCATE (scf_env%ortho_red)
989 : NULLIFY (scf_env%ortho_red)
990 : END IF
991 17683 : IF (ASSOCIATED(scf_env%ortho_m1)) THEN
992 48 : CALL cp_fm_release(scf_env%ortho_m1)
993 48 : DEALLOCATE (scf_env%ortho_m1)
994 : NULLIFY (scf_env%ortho_m1)
995 : END IF
996 17683 : IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
997 6 : CALL cp_fm_release(scf_env%ortho_m1_red)
998 6 : DEALLOCATE (scf_env%ortho_m1_red)
999 : NULLIFY (scf_env%ortho_m1_red)
1000 : END IF
1001 :
1002 17683 : IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
1003 58 : CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
1004 : END IF
1005 17683 : IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
1006 58 : CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
1007 : END IF
1008 17683 : IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
1009 58 : CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
1010 : END IF
1011 :
1012 17683 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
1013 11888 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
1014 : END IF
1015 :
1016 17683 : IF (ASSOCIATED(scf_env%p_delta)) THEN
1017 266 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
1018 : END IF
1019 :
1020 : ! Method dependent cleanup
1021 17699 : SELECT CASE (scf_env%method)
1022 : CASE (ot_method_nr)
1023 : !
1024 : CASE (ot_diag_method_nr)
1025 : !
1026 : CASE (general_diag_method_nr)
1027 : !
1028 : CASE (special_diag_method_nr)
1029 : !
1030 : CASE (block_krylov_diag_method_nr)
1031 : CASE (block_davidson_diag_method_nr)
1032 16 : CALL block_davidson_deallocate(scf_env%block_davidson_env)
1033 : CASE (filter_matrix_diag_method_nr)
1034 : !
1035 : CASE (smeagol_method_nr)
1036 : !
1037 : CASE DEFAULT
1038 17683 : CPABORT("unknown scf method method:"//cp_to_string(scf_env%method))
1039 : END SELECT
1040 :
1041 17683 : IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
1042 3939 : DEALLOCATE (scf_env%outer_scf%variables)
1043 : END IF
1044 17683 : IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
1045 3939 : DEALLOCATE (scf_env%outer_scf%count)
1046 : END IF
1047 17683 : IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
1048 3939 : DEALLOCATE (scf_env%outer_scf%gradient)
1049 : END IF
1050 17683 : IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
1051 3939 : DEALLOCATE (scf_env%outer_scf%energy)
1052 : END IF
1053 17683 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
1054 : scf_env%outer_scf%deallocate_jacobian) THEN
1055 50 : DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1056 : END IF
1057 :
1058 17683 : CALL timestop(handle)
1059 :
1060 17683 : END SUBROUTINE scf_env_cleanup
1061 :
1062 : ! **************************************************************************************************
1063 : !> \brief perform a CDFT scf procedure in the given qs_env
1064 : !> \param qs_env the qs_environment where to perform the scf procedure
1065 : !> \param should_stop flag determining if calculation should stop
1066 : !> \par History
1067 : !> 12.2015 Created
1068 : !> \author Nico Holmberg
1069 : ! **************************************************************************************************
1070 652 : SUBROUTINE cdft_scf(qs_env, should_stop)
1071 : TYPE(qs_environment_type), POINTER :: qs_env
1072 : LOGICAL, INTENT(OUT) :: should_stop
1073 :
1074 : CHARACTER(len=*), PARAMETER :: routineN = 'cdft_scf'
1075 :
1076 : INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1077 : output_unit, tsteps
1078 : LOGICAL :: cdft_loop_converged, converged, &
1079 : exit_cdft_loop, first_iteration, &
1080 : my_uocc, uniform_occupation
1081 326 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_occupations
1082 : TYPE(cdft_control_type), POINTER :: cdft_control
1083 : TYPE(cp_logger_type), POINTER :: logger
1084 326 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1085 : TYPE(dft_control_type), POINTER :: dft_control
1086 326 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1087 : TYPE(pw_env_type), POINTER :: pw_env
1088 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1089 : TYPE(qs_energy_type), POINTER :: energy
1090 : TYPE(qs_ks_env_type), POINTER :: ks_env
1091 : TYPE(qs_rho_type), POINTER :: rho
1092 : TYPE(qs_scf_env_type), POINTER :: scf_env
1093 : TYPE(scf_control_type), POINTER :: scf_control
1094 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1095 :
1096 326 : NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1097 326 : dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1098 326 : input, scf_section, scf_control, mos, mo_occupations)
1099 652 : logger => cp_get_default_logger()
1100 :
1101 326 : CPASSERT(ASSOCIATED(qs_env))
1102 : CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1103 : dft_control=dft_control, scf_control=scf_control, &
1104 326 : ks_env=ks_env, input=input)
1105 :
1106 326 : CALL timeset(routineN//"_loop", handle)
1107 326 : dft_section => section_vals_get_subs_vals(input, "DFT")
1108 326 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1109 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1110 326 : extension=".scfLog")
1111 326 : first_iteration = .TRUE.
1112 :
1113 326 : cdft_control => dft_control%qs_control%cdft_control
1114 :
1115 326 : scf_env%outer_scf%iter_count = 0
1116 326 : cdft_control%total_steps = 0
1117 :
1118 : ! Write some info about the CDFT calculation
1119 326 : IF (output_unit > 0) THEN
1120 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1121 181 : "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1122 181 : CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1123 : END IF
1124 326 : IF (cdft_control%reuse_precond) THEN
1125 0 : reuse_precond = .FALSE.
1126 0 : cdft_control%nreused = 0
1127 : END IF
1128 512 : cdft_outer_loop: DO
1129 : ! Change outer_scf settings to OT settings
1130 512 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1131 : ! Solve electronic structure with fixed value of constraint
1132 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1133 512 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1134 : ! Decide whether to reuse the preconditioner on the next iteration
1135 512 : IF (cdft_control%reuse_precond) THEN
1136 : ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1137 : ! usually this means that the electronic structure has already converged to the correct state
1138 : ! but the constraint optimizer keeps jumping over the optimal solution
1139 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1140 0 : .AND. cdft_control%total_steps /= 1) &
1141 0 : cdft_control%nreused = cdft_control%nreused - 1
1142 : ! SCF converged in less than precond_freq steps
1143 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count <= cdft_control%precond_freq .AND. &
1144 0 : cdft_control%total_steps /= 1 .AND. cdft_control%nreused < cdft_control%max_reuse) THEN
1145 0 : reuse_precond = .TRUE.
1146 0 : cdft_control%nreused = cdft_control%nreused + 1
1147 : ELSE
1148 0 : reuse_precond = .FALSE.
1149 0 : cdft_control%nreused = 0
1150 : END IF
1151 : END IF
1152 : ! Update history purging counters
1153 512 : IF (first_iteration .AND. cdft_control%purge_history) THEN
1154 0 : cdft_control%istep = cdft_control%istep + 1
1155 0 : IF (scf_env%outer_scf%iter_count > 1) THEN
1156 0 : cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1157 0 : IF (cdft_control%nbad_conv >= cdft_control%purge_freq .AND. &
1158 : cdft_control%istep >= cdft_control%purge_offset) THEN
1159 0 : cdft_control%nbad_conv = 0
1160 0 : cdft_control%istep = 0
1161 0 : cdft_control%should_purge = .TRUE.
1162 : END IF
1163 : END IF
1164 : END IF
1165 512 : first_iteration = .FALSE.
1166 : ! Change outer_scf settings to CDFT settings
1167 512 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1168 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1169 512 : cdft_loop_converged, exit_cdft_loop)
1170 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1171 : energy, cdft_control%total_steps, &
1172 512 : should_stop, cdft_loop_converged, cdft_loop=.TRUE.)
1173 512 : IF (exit_cdft_loop) EXIT cdft_outer_loop
1174 : ! Check if the inverse Jacobian needs to be calculated
1175 186 : CALL qs_calculate_inverse_jacobian(qs_env)
1176 : ! Check if a line search should be performed to find an optimal step size for the optimizer
1177 186 : CALL qs_cdft_line_search(qs_env)
1178 : ! Optimize constraint
1179 186 : CALL outer_loop_optimize(scf_env, scf_control)
1180 186 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1181 512 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1182 : END DO cdft_outer_loop
1183 :
1184 326 : cdft_control%ienergy = cdft_control%ienergy + 1
1185 :
1186 : ! Store needed arrays for ET coupling calculation
1187 326 : IF (cdft_control%do_et) THEN
1188 176 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1189 176 : nvar = SIZE(cdft_control%target)
1190 : ! Matrix representation of weight function
1191 708 : ALLOCATE (cdft_control%wmat(nvar))
1192 356 : DO ivar = 1, nvar
1193 180 : CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1194 : CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1195 180 : name="ET_RESTRAINT_MATRIX")
1196 180 : CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1197 : CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1198 : hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1199 : calculate_forces=.FALSE., &
1200 356 : gapw=dft_control%qs_control%gapw)
1201 : END DO
1202 : ! Overlap matrix
1203 176 : CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1204 : CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1205 176 : name="OVERLAP")
1206 : ! Molecular orbital coefficients
1207 176 : NULLIFY (cdft_control%mo_coeff)
1208 880 : ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1209 528 : DO ispin = 1, dft_control%nspins
1210 : CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1211 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1212 352 : name="MO_COEFF_A"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1213 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1214 528 : cdft_control%mo_coeff(ispin))
1215 : END DO
1216 : ! Density matrix
1217 176 : IF (cdft_control%calculate_metric) THEN
1218 24 : CALL get_qs_env(qs_env, rho=rho)
1219 24 : CALL qs_rho_get(rho, rho_ao=rho_ao)
1220 120 : ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1221 72 : DO ispin = 1, dft_control%nspins
1222 48 : NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1223 48 : CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1224 : CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1225 72 : name="DENSITY MATRIX")
1226 : END DO
1227 : END IF
1228 : ! Copy occupation numbers if non-uniform occupation
1229 176 : uniform_occupation = .TRUE.
1230 528 : DO ispin = 1, dft_control%nspins
1231 352 : CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1232 584 : uniform_occupation = uniform_occupation .AND. my_uocc
1233 : END DO
1234 176 : IF (.NOT. uniform_occupation) THEN
1235 140 : ALLOCATE (cdft_control%occupations(dft_control%nspins))
1236 84 : DO ispin = 1, dft_control%nspins
1237 : CALL get_mo_set(mo_set=mos(ispin), &
1238 : nmo=nmo, &
1239 56 : occupation_numbers=mo_occupations)
1240 168 : ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1241 588 : cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1242 : END DO
1243 : END IF
1244 : END IF
1245 :
1246 : ! Deallocate constraint storage if forces are not needed
1247 : ! In case of a simulation with multiple force_evals,
1248 : ! deallocate only if weight function should not be copied to different force_evals
1249 326 : IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1250 148 : CALL get_qs_env(qs_env, pw_env=pw_env)
1251 148 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1252 308 : DO iatom = 1, SIZE(cdft_control%group)
1253 160 : CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1254 308 : DEALLOCATE (cdft_control%group(iatom)%weight)
1255 : END DO
1256 148 : IF (cdft_control%atomic_charges) THEN
1257 256 : DO iatom = 1, cdft_control%natoms
1258 256 : CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1259 : END DO
1260 84 : DEALLOCATE (cdft_control%charge)
1261 : END IF
1262 148 : IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1263 : cdft_control%becke_control%cavity_confine) THEN
1264 120 : IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1265 110 : CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1266 : ELSE
1267 10 : DEALLOCATE (cdft_control%becke_control%cavity_mat)
1268 : END IF
1269 28 : ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1270 20 : IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1271 0 : CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1272 : END IF
1273 : END IF
1274 148 : IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1275 148 : cdft_control%need_pot = .TRUE.
1276 148 : cdft_control%external_control = .FALSE.
1277 : END IF
1278 :
1279 326 : CALL timestop(handle)
1280 :
1281 326 : END SUBROUTINE cdft_scf
1282 :
1283 : ! **************************************************************************************************
1284 : !> \brief perform cleanup operations for cdft_control
1285 : !> \param cdft_control container for the external CDFT SCF loop variables
1286 : !> \par History
1287 : !> 12.2015 created [Nico Holmberg]
1288 : !> \author Nico Holmberg
1289 : ! **************************************************************************************************
1290 326 : SUBROUTINE cdft_control_cleanup(cdft_control)
1291 : TYPE(cdft_control_type), POINTER :: cdft_control
1292 :
1293 326 : IF (ASSOCIATED(cdft_control%constraint%variables)) &
1294 326 : DEALLOCATE (cdft_control%constraint%variables)
1295 326 : IF (ASSOCIATED(cdft_control%constraint%count)) &
1296 326 : DEALLOCATE (cdft_control%constraint%count)
1297 326 : IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1298 326 : DEALLOCATE (cdft_control%constraint%gradient)
1299 326 : IF (ASSOCIATED(cdft_control%constraint%energy)) &
1300 326 : DEALLOCATE (cdft_control%constraint%energy)
1301 326 : IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1302 : cdft_control%constraint%deallocate_jacobian) &
1303 4 : DEALLOCATE (cdft_control%constraint%inv_jacobian)
1304 :
1305 326 : END SUBROUTINE cdft_control_cleanup
1306 :
1307 : ! **************************************************************************************************
1308 : !> \brief Calculates the finite difference inverse Jacobian
1309 : !> \param qs_env the qs_environment_type where to compute the Jacobian
1310 : !> \par History
1311 : !> 01.2017 created [Nico Holmberg]
1312 : ! **************************************************************************************************
1313 186 : SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1314 : TYPE(qs_environment_type), POINTER :: qs_env
1315 :
1316 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_calculate_inverse_jacobian'
1317 :
1318 : CHARACTER(len=default_path_length) :: project_name
1319 : INTEGER :: counter, handle, i, ispin, iter_count, &
1320 : iwork, j, max_scf, nspins, nsteps, &
1321 : nvar, nwork, output_unit, pwork, &
1322 : tsteps, twork
1323 : LOGICAL :: converged, explicit_jacobian, &
1324 : should_build, should_stop, &
1325 : use_md_history
1326 : REAL(KIND=dp) :: inv_error, step_size
1327 186 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1328 186 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1329 186 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1330 186 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1331 : TYPE(cdft_control_type), POINTER :: cdft_control
1332 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1333 186 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1334 186 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1335 : TYPE(dft_control_type), POINTER :: dft_control
1336 186 : TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1337 186 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1338 : TYPE(mp_para_env_type), POINTER :: para_env
1339 : TYPE(qs_energy_type), POINTER :: energy_qs
1340 : TYPE(qs_ks_env_type), POINTER :: ks_env
1341 : TYPE(qs_rho_type), POINTER :: rho
1342 : TYPE(qs_scf_env_type), POINTER :: scf_env
1343 : TYPE(scf_control_type), POINTER :: scf_control
1344 :
1345 186 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1346 186 : ks_env, scf_env, scf_control, dft_control, cdft_control, &
1347 186 : inv_jacobian, para_env, tmp_logger, energy_qs)
1348 372 : logger => cp_get_default_logger()
1349 :
1350 186 : CPASSERT(ASSOCIATED(qs_env))
1351 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1352 : scf_control=scf_control, mos=mos, rho=rho, &
1353 : dft_control=dft_control, &
1354 186 : para_env=para_env, energy=energy_qs)
1355 186 : explicit_jacobian = .FALSE.
1356 186 : should_build = .FALSE.
1357 186 : use_md_history = .FALSE.
1358 186 : iter_count = scf_env%outer_scf%iter_count
1359 : ! Quick exit if optimizer does not require Jacobian
1360 186 : IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1361 : ! Check if Jacobian should be calculated and initialize
1362 118 : CALL timeset(routineN, handle)
1363 118 : CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1364 118 : IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1365 : ! Restart from previously calculated inverse Jacobian
1366 6 : should_build = .FALSE.
1367 6 : CALL restart_inverse_jacobian(qs_env)
1368 : END IF
1369 118 : IF (should_build) THEN
1370 78 : scf_env%outer_scf%deallocate_jacobian = .FALSE.
1371 : ! Actually need to (re)build the Jacobian
1372 78 : IF (explicit_jacobian) THEN
1373 : ! Build Jacobian with finite differences
1374 62 : cdft_control => dft_control%qs_control%cdft_control
1375 62 : IF (.NOT. ASSOCIATED(cdft_control)) &
1376 : CALL cp_abort(__LOCATION__, &
1377 : "Optimizers that need the explicit Jacobian can"// &
1378 0 : " only be used together with a valid CDFT constraint.")
1379 : ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1380 62 : project_name = logger%iter_info%project_name
1381 62 : CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1382 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1383 62 : nspins = dft_control%nspins
1384 310 : ALLOCATE (mos_stashed(nspins))
1385 186 : DO ispin = 1, nspins
1386 186 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1387 : END DO
1388 62 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1389 62 : p_rmpv => rho_ao_kp(:, 1)
1390 : ! Allocate work
1391 62 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1392 62 : max_scf = scf_control%outer_scf%max_scf + 1
1393 248 : ALLOCATE (gradient(nvar, max_scf))
1394 1310 : gradient = scf_env%outer_scf%gradient
1395 186 : ALLOCATE (energy(max_scf))
1396 594 : energy = scf_env%outer_scf%energy
1397 248 : ALLOCATE (jacobian(nvar, nvar))
1398 282 : jacobian = 0.0_dp
1399 62 : nsteps = cdft_control%total_steps
1400 : ! Setup finite difference scheme
1401 62 : CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1402 62 : twork = pwork - nwork
1403 148 : DO i = 1, nvar
1404 282 : jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1405 : END DO
1406 : ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1407 62 : CALL cp_add_default_logger(tmp_logger)
1408 148 : DO i = 1, nvar
1409 86 : IF (output_unit > 0) THEN
1410 43 : WRITE (output_unit, FMT="(A)") " "
1411 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1412 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1413 43 : " ### Constraint ", i, " of ", nvar, " ###"
1414 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1415 : END IF
1416 86 : counter = 0
1417 332 : DO iwork = nwork, pwork
1418 184 : IF (iwork == 0) CYCLE
1419 98 : counter = counter + 1
1420 98 : IF (output_unit > 0) THEN
1421 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1422 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1423 49 : " ### Energy evaluation ", counter, " of ", twork, " ###"
1424 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1425 : END IF
1426 98 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1427 90 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1428 : ELSE
1429 8 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1430 : END IF
1431 244 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1432 : scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1433 98 : step_multiplier(iwork)*step_size
1434 98 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1435 98 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1436 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1437 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1438 98 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1439 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1440 : ! Update (iter_count + 1) element of gradient and print constraint info
1441 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1442 98 : CALL outer_loop_gradient(qs_env, scf_env)
1443 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1444 : energy_qs, cdft_control%total_steps, &
1445 98 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1446 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1447 : ! Update Jacobian
1448 244 : DO j = 1, nvar
1449 244 : jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1450 : END DO
1451 : ! Reset everything to last converged state
1452 244 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1453 2026 : scf_env%outer_scf%gradient = gradient
1454 878 : scf_env%outer_scf%energy = energy
1455 98 : cdft_control%total_steps = nsteps
1456 294 : DO ispin = 1, nspins
1457 196 : CALL deallocate_mo_set(mos(ispin))
1458 196 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1459 : CALL calculate_density_matrix(mos(ispin), &
1460 294 : p_rmpv(ispin)%matrix)
1461 : END DO
1462 98 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1463 368 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1464 : END DO
1465 : END DO
1466 62 : CALL cp_rm_default_logger()
1467 62 : CALL cp_logger_release(tmp_logger)
1468 : ! Finalize and invert Jacobian
1469 148 : DO j = 1, nvar
1470 282 : DO i = 1, nvar
1471 220 : jacobian(i, j) = jacobian(i, j)/dh(j)
1472 : END DO
1473 : END DO
1474 62 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1475 102 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1476 62 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1477 62 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1478 62 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1479 : ! Release temporary storage
1480 186 : DO ispin = 1, nspins
1481 186 : CALL deallocate_mo_set(mos_stashed(ispin))
1482 : END DO
1483 62 : DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1484 186 : IF (output_unit > 0) THEN
1485 : WRITE (output_unit, FMT="(/,A)") &
1486 31 : " ================================== JACOBIAN CALCULATED =================================="
1487 31 : CALL close_file(unit_number=output_unit)
1488 : END IF
1489 : ELSE
1490 : ! Build a strictly diagonal Jacobian from history and invert it
1491 16 : CALL build_diagonal_jacobian(qs_env, used_history)
1492 : END IF
1493 : END IF
1494 118 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1495 : ! Write restart file for inverse Jacobian
1496 55 : CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1497 : END IF
1498 : ! Update counter
1499 118 : scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1500 118 : CALL timestop(handle)
1501 :
1502 372 : END SUBROUTINE qs_calculate_inverse_jacobian
1503 :
1504 : ! **************************************************************************************************
1505 : !> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1506 : !> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1507 : !> variables.
1508 : !> \param qs_env the qs_environment_type where to perform the line search
1509 : !> \par History
1510 : !> 02.2017 created [Nico Holmberg]
1511 : ! **************************************************************************************************
1512 186 : SUBROUTINE qs_cdft_line_search(qs_env)
1513 : TYPE(qs_environment_type), POINTER :: qs_env
1514 :
1515 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_cdft_line_search'
1516 :
1517 : CHARACTER(len=default_path_length) :: project_name
1518 : INTEGER :: handle, i, ispin, iter_count, &
1519 : max_linesearch, max_scf, nspins, &
1520 : nsteps, nvar, output_unit, tsteps
1521 : LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1522 : reached_maxls, should_exit, should_stop, sign_changed
1523 186 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1524 : REAL(KIND=dp) :: alpha, alpha_ls, factor, norm_ls
1525 186 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1526 186 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1527 : REAL(KIND=dp), EXTERNAL :: dnrm2
1528 : TYPE(cdft_control_type), POINTER :: cdft_control
1529 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1530 186 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1531 186 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1532 : TYPE(dft_control_type), POINTER :: dft_control
1533 186 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1534 : TYPE(mp_para_env_type), POINTER :: para_env
1535 : TYPE(qs_energy_type), POINTER :: energy_qs
1536 : TYPE(qs_ks_env_type), POINTER :: ks_env
1537 : TYPE(qs_rho_type), POINTER :: rho
1538 : TYPE(qs_scf_env_type), POINTER :: scf_env
1539 : TYPE(scf_control_type), POINTER :: scf_control
1540 :
1541 186 : CALL timeset(routineN, handle)
1542 :
1543 186 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1544 186 : ks_env, scf_env, scf_control, dft_control, &
1545 186 : cdft_control, inv_jacobian, para_env, &
1546 186 : tmp_logger, energy_qs)
1547 186 : logger => cp_get_default_logger()
1548 :
1549 186 : CPASSERT(ASSOCIATED(qs_env))
1550 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1551 : scf_control=scf_control, mos=mos, rho=rho, &
1552 : dft_control=dft_control, &
1553 186 : para_env=para_env, energy=energy_qs)
1554 186 : do_linesearch = .FALSE.
1555 186 : SELECT CASE (scf_control%outer_scf%optimizer)
1556 : CASE DEFAULT
1557 : do_linesearch = .FALSE.
1558 : CASE (outer_scf_optimizer_newton_ls)
1559 24 : do_linesearch = .TRUE.
1560 : CASE (outer_scf_optimizer_broyden)
1561 186 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1562 : CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1563 0 : do_linesearch = .FALSE.
1564 : CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1565 0 : cdft_control => dft_control%qs_control%cdft_control
1566 0 : IF (.NOT. ASSOCIATED(cdft_control)) &
1567 : CALL cp_abort(__LOCATION__, &
1568 : "Optimizers that perform a line search can"// &
1569 0 : " only be used together with a valid CDFT constraint")
1570 0 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1571 24 : do_linesearch = .TRUE.
1572 : END SELECT
1573 : END SELECT
1574 : IF (do_linesearch) THEN
1575 8 : BLOCK
1576 8 : TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1577 8 : cdft_control => dft_control%qs_control%cdft_control
1578 8 : IF (.NOT. ASSOCIATED(cdft_control)) &
1579 : CALL cp_abort(__LOCATION__, &
1580 : "Optimizers that perform a line search can"// &
1581 0 : " only be used together with a valid CDFT constraint")
1582 8 : CPASSERT(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1583 8 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1584 8 : alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1585 8 : iter_count = scf_env%outer_scf%iter_count
1586 : ! Redirect output from line search procedure to a new file by creating a temporary logger
1587 8 : project_name = logger%iter_info%project_name
1588 8 : CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1589 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1590 8 : nspins = dft_control%nspins
1591 40 : ALLOCATE (mos_stashed(nspins))
1592 24 : DO ispin = 1, nspins
1593 24 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1594 : END DO
1595 8 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1596 8 : p_rmpv => rho_ao_kp(:, 1)
1597 8 : nsteps = cdft_control%total_steps
1598 : ! Allocate work
1599 8 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1600 8 : max_scf = scf_control%outer_scf%max_scf + 1
1601 8 : max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1602 8 : continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1603 8 : factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1604 8 : continue_ls_exit = .FALSE.
1605 8 : found_solution = .FALSE.
1606 32 : ALLOCATE (gradient(nvar, max_scf))
1607 104 : gradient = scf_env%outer_scf%gradient
1608 24 : ALLOCATE (energy(max_scf))
1609 56 : energy = scf_env%outer_scf%energy
1610 8 : reached_maxls = .FALSE.
1611 : ! Broyden optimizers: perform update of inv_jacobian if necessary
1612 8 : IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1613 0 : CALL outer_loop_optimize(scf_env, scf_control)
1614 : ! Reset the variables and prevent a reupdate of inv_jacobian
1615 0 : scf_env%outer_scf%variables(:, iter_count + 1) = 0
1616 0 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1617 : END IF
1618 : ! Print some info
1619 8 : IF (output_unit > 0) THEN
1620 : WRITE (output_unit, FMT="(/,A)") &
1621 4 : " ================================== LINE SEARCH STARTED =================================="
1622 : WRITE (output_unit, FMT="(A,I5,A)") &
1623 4 : " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1624 4 : IF (continue_ls) THEN
1625 : WRITE (output_unit, FMT="(A)") &
1626 2 : " Line search continues until best step size is found or max steps are reached"
1627 : END IF
1628 : WRITE (output_unit, '(/,A,F5.3)') &
1629 4 : " Initial step size: ", alpha
1630 : WRITE (output_unit, '(/,A,F5.3)') &
1631 4 : " Step size update factor: ", factor
1632 : WRITE (output_unit, '(/,A,I10,A,I10)') &
1633 4 : " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1634 : END IF
1635 : ! Perform backtracking line search
1636 8 : CALL cp_add_default_logger(tmp_logger)
1637 16 : DO i = 1, max_linesearch
1638 16 : IF (output_unit > 0) THEN
1639 8 : WRITE (output_unit, FMT="(A)") " "
1640 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1641 : WRITE (output_unit, '(A,I10,A)') &
1642 8 : " ### Line search step: ", i, " ###"
1643 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1644 : END IF
1645 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1646 : ! Newton update of CDFT variables with a step size of alpha
1647 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1648 144 : MATMUL(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1649 : ! With updated CDFT variables, perform SCF
1650 16 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1651 16 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1652 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1653 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1654 16 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1655 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1656 : ! Update (iter_count + 1) element of gradient and print constraint info
1657 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1658 16 : CALL outer_loop_gradient(qs_env, scf_env)
1659 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1660 : energy_qs, cdft_control%total_steps, &
1661 16 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1662 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1663 : ! Store sign of initial gradient for each variable for continue_ls
1664 16 : IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1665 12 : ALLOCATE (positive_sign(nvar))
1666 8 : DO ispin = 1, nvar
1667 8 : positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp
1668 : END DO
1669 : END IF
1670 : ! Check if the L2 norm of the gradient decreased
1671 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1672 16 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) < &
1673 : dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1674 : ! Optimal step size found
1675 14 : IF (.NOT. continue_ls) THEN
1676 : should_exit = .TRUE.
1677 : ELSE
1678 : ! But line search continues for at least one more iteration in an attempt to find a better solution
1679 : ! if max number of steps is not exceeded
1680 10 : IF (found_solution) THEN
1681 : ! Check if the norm also decreased w.r.t. to previously found solution
1682 6 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) > norm_ls) THEN
1683 : ! Norm increased => accept previous solution and exit
1684 : continue_ls_exit = .TRUE.
1685 : END IF
1686 : END IF
1687 : ! Store current state and the value of alpha
1688 10 : IF (.NOT. continue_ls_exit) THEN
1689 10 : should_exit = .FALSE.
1690 10 : alpha_ls = alpha
1691 10 : found_solution = .TRUE.
1692 10 : norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1693 : ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1694 : ! In this case we should exit because further line search steps will just increase the norm
1695 10 : sign_changed = .TRUE.
1696 20 : DO ispin = 1, nvar
1697 : sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1698 28 : scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp)
1699 : END DO
1700 10 : IF (.NOT. ALLOCATED(mos_ls)) THEN
1701 16 : ALLOCATE (mos_ls(nspins))
1702 : ELSE
1703 18 : DO ispin = 1, nspins
1704 18 : CALL deallocate_mo_set(mos_ls(ispin))
1705 : END DO
1706 : END IF
1707 30 : DO ispin = 1, nspins
1708 30 : CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1709 : END DO
1710 10 : alpha = alpha*factor
1711 : ! Exit on last iteration
1712 10 : IF (i == max_linesearch) continue_ls_exit = .TRUE.
1713 : ! Exit if constraint target is satisfied to requested tolerance
1714 30 : IF (SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) < &
1715 : scf_control%outer_scf%eps_scf) &
1716 2 : continue_ls_exit = .TRUE.
1717 : ! Exit if line search jumped over the optimal step length
1718 10 : IF (sign_changed) continue_ls_exit = .TRUE.
1719 : END IF
1720 : END IF
1721 : ELSE
1722 : ! Gradient increased => alpha is too large (if the gradient function is smooth)
1723 2 : should_exit = .FALSE.
1724 : ! Update alpha using Armijo's scheme
1725 2 : alpha = alpha*factor
1726 : END IF
1727 16 : IF (continue_ls_exit) THEN
1728 : ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1729 4 : alpha = alpha_ls
1730 12 : DO ispin = 1, nspins
1731 8 : CALL deallocate_mo_set(mos(ispin))
1732 8 : CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1733 : CALL calculate_density_matrix(mos(ispin), &
1734 8 : p_rmpv(ispin)%matrix)
1735 12 : CALL deallocate_mo_set(mos_ls(ispin))
1736 : END DO
1737 4 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1738 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1739 4 : DEALLOCATE (mos_ls)
1740 : should_exit = .TRUE.
1741 : END IF
1742 : ! Reached max steps and SCF converged: continue with last iterated step size
1743 12 : IF (.NOT. should_exit .AND. &
1744 : (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1745 0 : should_exit = .TRUE.
1746 0 : reached_maxls = .TRUE.
1747 0 : alpha = alpha*(1.0_dp/factor)
1748 : END IF
1749 : ! Reset outer SCF environment to last converged state
1750 32 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1751 208 : scf_env%outer_scf%gradient = gradient
1752 112 : scf_env%outer_scf%energy = energy
1753 : ! Exit line search if a suitable step size was found
1754 16 : IF (should_exit) EXIT
1755 : ! Reset the electronic structure
1756 8 : cdft_control%total_steps = nsteps
1757 24 : DO ispin = 1, nspins
1758 16 : CALL deallocate_mo_set(mos(ispin))
1759 16 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1760 : CALL calculate_density_matrix(mos(ispin), &
1761 24 : p_rmpv(ispin)%matrix)
1762 : END DO
1763 8 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1764 24 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1765 : END DO
1766 8 : scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1767 8 : IF (.NOT. should_exit) THEN
1768 : CALL cp_warn(__LOCATION__, &
1769 0 : "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1770 0 : scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1771 : END IF
1772 8 : IF (reached_maxls) &
1773 : CALL cp_warn(__LOCATION__, &
1774 0 : "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1775 8 : CALL cp_rm_default_logger()
1776 8 : CALL cp_logger_release(tmp_logger)
1777 : ! Release temporary storage
1778 24 : DO ispin = 1, nspins
1779 24 : CALL deallocate_mo_set(mos_stashed(ispin))
1780 : END DO
1781 8 : DEALLOCATE (mos_stashed, gradient, energy)
1782 8 : IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1783 20 : IF (output_unit > 0) THEN
1784 : WRITE (output_unit, FMT="(/,A)") &
1785 4 : " ================================== LINE SEARCH COMPLETE =================================="
1786 4 : CALL close_file(unit_number=output_unit)
1787 : END IF
1788 : END BLOCK
1789 : END IF
1790 :
1791 186 : CALL timestop(handle)
1792 :
1793 186 : END SUBROUTINE qs_cdft_line_search
1794 :
1795 16 : END MODULE qs_scf
|
