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: qs_ks_did_change,&
129 : qs_ks_env_type
130 : USE qs_mo_io, ONLY: write_mo_set_to_restart
131 : USE qs_mo_methods, ONLY: make_basis_simple,&
132 : make_basis_sm
133 : USE qs_mo_occupation, ONLY: set_mo_occupation
134 : USE qs_mo_types, ONLY: deallocate_mo_set,&
135 : duplicate_mo_set,&
136 : get_mo_set,&
137 : mo_set_type,&
138 : reassign_allocated_mos
139 : USE qs_ot, ONLY: qs_ot_new_preconditioner
140 : USE qs_ot_scf, ONLY: ot_scf_init,&
141 : ot_scf_read_input
142 : USE qs_outer_scf, ONLY: outer_loop_gradient,&
143 : outer_loop_optimize,&
144 : outer_loop_purge_history,&
145 : outer_loop_switch,&
146 : outer_loop_update_qs_env
147 : USE qs_rho_methods, ONLY: qs_rho_update_rho
148 : USE qs_rho_types, ONLY: qs_rho_get,&
149 : qs_rho_type
150 : USE qs_scf_initialization, ONLY: qs_scf_env_initialize
151 : USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
152 : qs_scf_check_outer_exit,&
153 : qs_scf_density_mixing,&
154 : qs_scf_inner_finalize,&
155 : qs_scf_new_mos,&
156 : qs_scf_new_mos_kp,&
157 : qs_scf_rho_update,&
158 : qs_scf_set_loop_flags
159 : USE qs_scf_output, ONLY: qs_scf_cdft_info,&
160 : qs_scf_cdft_initial_info,&
161 : qs_scf_loop_info,&
162 : qs_scf_loop_print,&
163 : qs_scf_outer_loop_info,&
164 : qs_scf_write_mos
165 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
166 : USE qs_scf_types, ONLY: &
167 : block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
168 : general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
169 : smeagol_method_nr, special_diag_method_nr
170 : USE qs_wf_history_methods, ONLY: wfi_purge_history,&
171 : wfi_update
172 : USE scf_control_types, ONLY: scf_control_type
173 : USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
174 : run_smeagol_emtrans
175 : USE tblite_interface, ONLY: tb_get_energy,&
176 : tb_update_charges
177 : #include "./base/base_uses.f90"
178 :
179 : IMPLICIT NONE
180 :
181 : PRIVATE
182 :
183 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
184 : LOGICAL, PRIVATE :: reuse_precond = .FALSE.
185 : LOGICAL, PRIVATE :: used_history = .FALSE.
186 :
187 : PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
188 :
189 : CONTAINS
190 :
191 : ! **************************************************************************************************
192 : !> \brief perform an scf procedure in the given qs_env
193 : !> \param qs_env the qs_environment where to perform the scf procedure
194 : !> \param has_converged ...
195 : !> \param total_scf_steps ...
196 : !> \par History
197 : !> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
198 : !> \author fawzi
199 : !> \note
200 : ! **************************************************************************************************
201 17947 : SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
202 : TYPE(qs_environment_type), POINTER :: qs_env
203 : LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
204 : INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
205 :
206 : INTEGER :: ihistory, max_scf_tmp, tsteps
207 : LOGICAL :: converged, outer_scf_loop, should_stop
208 : LOGICAL, SAVE :: first_step_flag = .TRUE.
209 17947 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
210 : TYPE(cp_logger_type), POINTER :: logger
211 : TYPE(dft_control_type), POINTER :: dft_control
212 : TYPE(qs_scf_env_type), POINTER :: scf_env
213 : TYPE(scf_control_type), POINTER :: scf_control
214 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
215 :
216 17947 : NULLIFY (scf_env)
217 17947 : logger => cp_get_default_logger()
218 17947 : CPASSERT(ASSOCIATED(qs_env))
219 17947 : IF (PRESENT(has_converged)) THEN
220 0 : has_converged = .FALSE.
221 : END IF
222 17947 : IF (PRESENT(total_scf_steps)) THEN
223 0 : total_scf_steps = 0
224 : END IF
225 : CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
226 17947 : dft_control=dft_control, scf_control=scf_control)
227 17947 : IF (scf_control%max_scf > 0) THEN
228 :
229 17305 : dft_section => section_vals_get_subs_vals(input, "DFT")
230 17305 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
231 :
232 17305 : IF (.NOT. ASSOCIATED(scf_env)) THEN
233 5435 : CALL qs_scf_env_initialize(qs_env, scf_env)
234 : ! Moved here from qs_scf_env_initialize to be able to have more scf_env
235 5435 : CALL set_qs_env(qs_env, scf_env=scf_env)
236 : ELSE
237 11870 : CALL qs_scf_env_initialize(qs_env, scf_env)
238 : END IF
239 :
240 17305 : IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN
241 2 : max_scf_tmp = scf_control%max_scf
242 2 : scf_control%max_scf = 1
243 2 : outer_scf_loop = scf_control%outer_scf%have_scf
244 2 : scf_control%outer_scf%have_scf = .FALSE.
245 : END IF
246 :
247 17305 : IF (.NOT. dft_control%qs_control%cdft) THEN
248 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
249 16979 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
250 : ELSE
251 : ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
252 326 : CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
253 : END IF
254 :
255 : ! If SCF has not converged, then we should not start MP2
256 17305 : IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
257 :
258 : ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
259 17305 : IF (scf_control%outer_scf%have_scf) THEN
260 3841 : ihistory = scf_env%outer_scf%iter_count
261 : CALL get_qs_env(qs_env, gradient_history=gradient_history, &
262 3841 : variable_history=variable_history)
263 : ! We only store the latest two values
264 7712 : gradient_history(:, 1) = gradient_history(:, 2)
265 15424 : gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
266 7712 : variable_history(:, 1) = variable_history(:, 2)
267 15424 : variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
268 : ! Reset flag
269 3841 : IF (used_history) used_history = .FALSE.
270 : ! Update a counter and check if the Jacobian should be deallocated
271 3841 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
272 64 : scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
273 : IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) .GE. &
274 64 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
275 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
276 50 : scf_env%outer_scf%deallocate_jacobian = .TRUE.
277 : END IF
278 : END IF
279 : ! *** add the converged wavefunction to the wavefunction history
280 17305 : IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
281 : ((scf_control%density_guess .NE. history_guess) .OR. &
282 : (.NOT. first_step_flag))) THEN
283 17303 : IF (.NOT. dft_control%qs_control%cdft) THEN
284 16977 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
285 : ELSE
286 326 : IF (dft_control%qs_control%cdft_control%should_purge) THEN
287 0 : CALL wfi_purge_history(qs_env)
288 0 : CALL outer_loop_purge_history(qs_env)
289 0 : dft_control%qs_control%cdft_control%should_purge = .FALSE.
290 : ELSE
291 326 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
292 : END IF
293 : END IF
294 2 : ELSE IF ((scf_control%density_guess .EQ. history_guess) .AND. &
295 : (first_step_flag)) THEN
296 2 : scf_control%max_scf = max_scf_tmp
297 2 : scf_control%outer_scf%have_scf = outer_scf_loop
298 2 : first_step_flag = .FALSE.
299 : END IF
300 :
301 : ! *** compute properties that depend on the converged wavefunction
302 17305 : IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
303 :
304 : ! *** SMEAGOL interface ***
305 17305 : IF (.NOT. (should_stop)) THEN
306 : ! compute properties that depend on the converged wavefunction ..
307 17305 : CALL run_smeagol_emtrans(qs_env, last=.TRUE., iter=0)
308 : ! .. or save matrices related to bulk leads
309 17305 : CALL run_smeagol_bulktrans(qs_env)
310 : END IF
311 :
312 : ! *** cleanup
313 17305 : CALL scf_env_cleanup(scf_env)
314 17305 : IF (dft_control%qs_control%cdft) &
315 326 : CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
316 :
317 17305 : IF (PRESENT(has_converged)) THEN
318 0 : has_converged = converged
319 : END IF
320 17305 : IF (PRESENT(total_scf_steps)) THEN
321 0 : total_scf_steps = tsteps
322 : END IF
323 :
324 : END IF
325 :
326 17947 : END SUBROUTINE scf
327 :
328 : ! **************************************************************************************************
329 : !> \brief perform an scf loop
330 : !> \param scf_env the scf_env where to perform the scf procedure
331 : !> \param scf_control ...
332 : !> \param qs_env the qs_env, the scf_env lives in
333 : !> \param converged will be true / false if converged is reached
334 : !> \param should_stop ...
335 : !> \param total_scf_steps ...
336 : !> \par History
337 : !> long history, see cvs and qs_scf module history
338 : !> 02.2003 introduced scf_env [fawzi]
339 : !> 09.2005 Frozen density approximation [TdK]
340 : !> 06.2007 Check for SCF iteration count early [jgh]
341 : !> 10.2019 switch_surf_dip [SGh]
342 : !> \author Matthias Krack
343 : !> \note
344 : ! **************************************************************************************************
345 17607 : SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
346 :
347 : TYPE(qs_scf_env_type), POINTER :: scf_env
348 : TYPE(scf_control_type), POINTER :: scf_control
349 : TYPE(qs_environment_type), POINTER :: qs_env
350 : LOGICAL, INTENT(OUT) :: converged, should_stop
351 : INTEGER, INTENT(OUT) :: total_scf_steps
352 :
353 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_env_do_scf'
354 :
355 : CHARACTER(LEN=default_string_length) :: description, name
356 : INTEGER :: ext_master_id, handle, handle2, i_tmp, &
357 : ic, ispin, iter_count, output_unit, &
358 : scf_energy_message_tag, total_steps
359 : LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, &
360 : inner_loop_converged, just_energy, outer_loop_converged
361 : REAL(KIND=dp) :: t1, t2
362 : REAL(KIND=dp), DIMENSION(3) :: res_val_3
363 17607 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
364 : TYPE(cp_logger_type), POINTER :: logger
365 : TYPE(cp_result_type), POINTER :: results
366 17607 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
367 : TYPE(dft_control_type), POINTER :: dft_control
368 : TYPE(energy_correction_type), POINTER :: ec_env
369 : TYPE(kpoint_type), POINTER :: kpoints
370 17607 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
371 : TYPE(mp_comm_type) :: external_comm
372 : TYPE(mp_para_env_type), POINTER :: para_env
373 17607 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
374 : TYPE(pw_env_type), POINTER :: pw_env
375 : TYPE(qs_charges_type), POINTER :: qs_charges
376 : TYPE(qs_energy_type), POINTER :: energy
377 17607 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
378 : TYPE(qs_ks_env_type), POINTER :: ks_env
379 : TYPE(qs_rho_type), POINTER :: rho
380 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
381 :
382 17607 : CALL timeset(routineN, handle)
383 :
384 17607 : NULLIFY (dft_control, rho, energy, &
385 17607 : logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
386 17607 : particle_set, dft_section, input, &
387 17607 : scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
388 :
389 17607 : CPASSERT(ASSOCIATED(scf_env))
390 17607 : CPASSERT(ASSOCIATED(qs_env))
391 :
392 17607 : logger => cp_get_default_logger()
393 17607 : t1 = m_walltime()
394 :
395 : CALL get_qs_env(qs_env=qs_env, &
396 : energy=energy, &
397 : particle_set=particle_set, &
398 : qs_charges=qs_charges, &
399 : ks_env=ks_env, &
400 : atomic_kind_set=atomic_kind_set, &
401 : qs_kind_set=qs_kind_set, &
402 : rho=rho, &
403 : mos=mos, &
404 : input=input, &
405 : dft_control=dft_control, &
406 : do_kpoints=do_kpoints, &
407 : kpoints=kpoints, &
408 : results=results, &
409 : pw_env=pw_env, &
410 17607 : para_env=para_env)
411 :
412 17607 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
413 :
414 17607 : dft_section => section_vals_get_subs_vals(input, "DFT")
415 17607 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
416 :
417 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
418 17607 : extension=".scfLog")
419 :
420 17607 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
421 8986 : "SCF WAVEFUNCTION OPTIMIZATION"
422 :
423 : ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
424 17607 : IF (dft_control%switch_surf_dip) THEN
425 2 : CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
426 4 : DO ispin = 1, dft_control%nspins
427 4 : CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
428 : END DO
429 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
430 1 : "COPIED mos_last_converged ---> mos"
431 : END IF
432 :
433 17607 : IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
434 : WRITE (UNIT=output_unit, &
435 : FMT="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
436 5975 : "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
437 11950 : REPEAT("-", 78)
438 : END IF
439 17607 : CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
440 :
441 : ! check for external communicator and if the intermediate energy should be sent
442 70428 : res_val_3(:) = -1.0_dp
443 17607 : description = "[EXT_SCF_ENER_COMM]"
444 17607 : IF (test_for_result(results, description=description)) THEN
445 : CALL get_results(results, description=description, &
446 0 : values=res_val_3, n_entries=i_tmp)
447 0 : CPASSERT(i_tmp .EQ. 3)
448 0 : IF (ALL(res_val_3(:) .LE. 0.0)) &
449 : CALL cp_abort(__LOCATION__, &
450 : " Trying to access result ("//TRIM(description)// &
451 0 : ") which is not correctly stored.")
452 0 : CALL external_comm%set_handle(NINT(res_val_3(1)))
453 : END IF
454 17607 : ext_master_id = NINT(res_val_3(2))
455 17607 : scf_energy_message_tag = NINT(res_val_3(3))
456 :
457 : ! *** outer loop of the scf, can treat other variables,
458 : ! *** such as lagrangian multipliers
459 17607 : scf_env%outer_scf%iter_count = 0
460 17607 : iter_count = 0
461 17607 : total_steps = 0
462 17607 : energy%tot_old = 0.0_dp
463 :
464 772 : scf_outer_loop: DO
465 :
466 : CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
467 18379 : scf_section=scf_section)
468 :
469 : CALL qs_scf_set_loop_flags(scf_env, diis_step, &
470 18379 : energy_only, just_energy, exit_inner_loop)
471 :
472 : ! decide whether to switch off dipole correction for convergence purposes
473 18379 : dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
474 18379 : IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
475 : (scf_env%outer_scf%iter_count > FLOOR(scf_control%outer_scf%max_scf/2.0_dp))) THEN
476 0 : IF (dft_control%switch_surf_dip) THEN
477 0 : dft_control%surf_dip_correct_switch = .FALSE.
478 0 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
479 0 : "SURFACE DIPOLE CORRECTION switched off"
480 : END IF
481 : END IF
482 :
483 156579 : scf_loop: DO
484 :
485 156579 : CALL timeset(routineN//"_inner_loop", handle2)
486 :
487 156579 : IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
488 156579 : iter_count = iter_count + 1
489 156579 : CALL cp_iterate(logger%iter_info, last=.FALSE., iter_nr=iter_count)
490 :
491 156579 : IF (output_unit > 0) CALL m_flush(output_unit)
492 :
493 156579 : total_steps = total_steps + 1
494 156579 : just_energy = energy_only
495 :
496 : CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
497 156579 : calculate_forces=.FALSE.)
498 :
499 : ! print 'heavy weight' or relatively expensive quantities
500 156579 : CALL qs_scf_loop_print(qs_env, scf_env, para_env)
501 :
502 156579 : IF (do_kpoints) THEN
503 : ! kpoints
504 5226 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
505 0 : scf_control%smear%do_smear = .FALSE.
506 0 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe)
507 : ELSE
508 5226 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
509 : END IF
510 : ELSE
511 : ! Gamma points only
512 151353 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
513 14 : scf_control%smear%do_smear = .FALSE.
514 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
515 14 : dft_control%probe)
516 : ELSE
517 151339 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
518 : END IF
519 : END IF
520 :
521 : ! Print requested MO information (can be computationally expensive with OT)
522 156579 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.FALSE.)
523 :
524 156579 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
525 596 : CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .FALSE., .FALSE.)
526 596 : CALL evaluate_core_matrix_p_mix_new(qs_env)
527 596 : CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
528 : END IF
529 :
530 156579 : CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
531 :
532 156579 : t2 = m_walltime()
533 :
534 156579 : CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
535 :
536 156579 : IF (.NOT. just_energy) energy%tot_old = energy%total
537 :
538 : ! check for external communicator and if the intermediate energy should be sent
539 156579 : IF (scf_energy_message_tag .GT. 0) THEN
540 0 : CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
541 : END IF
542 :
543 : CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
544 156579 : exit_inner_loop, inner_loop_converged, output_unit)
545 :
546 : ! In case we decide to exit we perform few more check to see if this one
547 : ! is really the last SCF step
548 156579 : IF (exit_inner_loop) THEN
549 :
550 18379 : CALL qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
551 :
552 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
553 18379 : outer_loop_converged, exit_outer_loop)
554 :
555 : ! Let's tag the last SCF cycle so we can print informations only of the last step
556 18379 : IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=iter_count)
557 :
558 : END IF
559 :
560 156579 : IF (do_kpoints) THEN
561 5226 : CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
562 : ELSE
563 : ! Write Wavefunction restart file
564 151353 : CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
565 : END IF
566 :
567 : ! Exit if we have finished with the SCF inner loop
568 156579 : IF (exit_inner_loop) THEN
569 18379 : CALL timestop(handle2)
570 : EXIT scf_loop
571 : END IF
572 :
573 138200 : IF (.NOT. BTEST(cp_print_key_should_output(logger%iter_info, &
574 : scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
575 138200 : t1 = m_walltime()
576 :
577 : ! mixing methods have the new density matrix in p_mix_new
578 138200 : IF (scf_env%mixing_method > 0) THEN
579 496938 : DO ic = 1, SIZE(rho_ao_kp, 2)
580 968575 : DO ispin = 1, dft_control%nspins
581 471637 : CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
582 892916 : CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
583 : END DO
584 : END DO
585 : END IF
586 :
587 : CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
588 138200 : mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
589 :
590 138200 : CALL timestop(handle2)
591 :
592 : END DO scf_loop
593 :
594 18379 : IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
595 :
596 : ! In case we use the OUTER SCF loop let's print some info..
597 : CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
598 4913 : energy, total_steps, should_stop, outer_loop_converged)
599 :
600 : ! save mos to converged mos if outer_loop_converged and surf_dip_correct_switch is true
601 4913 : IF (exit_outer_loop) THEN
602 4141 : IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
603 : (dft_control%surf_dip_correct_switch)) THEN
604 4 : DO ispin = 1, dft_control%nspins
605 4 : CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
606 : END DO
607 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
608 1 : "COPIED mos ---> mos_last_converged"
609 : END IF
610 : END IF
611 :
612 4913 : IF (exit_outer_loop) EXIT scf_outer_loop
613 :
614 : !
615 772 : CALL outer_loop_optimize(scf_env, scf_control)
616 772 : CALL outer_loop_update_qs_env(qs_env, scf_env)
617 18379 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
618 :
619 : END DO scf_outer_loop
620 :
621 17607 : converged = inner_loop_converged .AND. outer_loop_converged
622 17607 : total_scf_steps = total_steps
623 :
624 17607 : IF (dft_control%qs_control%cdft) &
625 : dft_control%qs_control%cdft_control%total_steps = &
626 626 : dft_control%qs_control%cdft_control%total_steps + total_steps
627 :
628 17607 : IF (.NOT. converged) THEN
629 2142 : IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
630 2142 : CALL cp_warn(__LOCATION__, "SCF run NOT converged")
631 : ELSE
632 : CALL cp_abort(__LOCATION__, &
633 : "SCF run NOT converged. To continue the calculation "// &
634 0 : "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
635 : END IF
636 : END IF
637 :
638 : ! Skip Harris functional calculation if ground-state is NOT converged
639 17607 : IF (qs_env%energy_correction) THEN
640 510 : CALL get_qs_env(qs_env, ec_env=ec_env)
641 510 : ec_env%do_skip = .FALSE.
642 510 : IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .TRUE.
643 : END IF
644 :
645 : ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
646 37720 : DO ispin = 1, SIZE(mos) !fm -> dbcsr
647 37720 : IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
648 6983 : IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
649 0 : CPABORT("mo_coeff_b is not allocated") !fm->dbcsr
650 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
651 6983 : mos(ispin)%mo_coeff) !fm -> dbcsr
652 : END IF !fm->dbcsr
653 : END DO !fm -> dbcsr
654 :
655 17607 : CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
656 17607 : CALL timestop(handle)
657 :
658 17607 : END SUBROUTINE scf_env_do_scf
659 :
660 : ! **************************************************************************************************
661 : !> \brief inits those objects needed if you want to restart the scf with, say
662 : !> only a new initial guess, or different density functional or ...
663 : !> this will happen just before the scf loop starts
664 : !> \param scf_env ...
665 : !> \param qs_env ...
666 : !> \param scf_section ...
667 : !> \par History
668 : !> 03.2006 created [Joost VandeVondele]
669 : ! **************************************************************************************************
670 20519 : SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
671 :
672 : TYPE(qs_scf_env_type), POINTER :: scf_env
673 : TYPE(qs_environment_type), POINTER :: qs_env
674 : TYPE(section_vals_type), POINTER :: scf_section
675 :
676 : CHARACTER(LEN=*), PARAMETER :: routineN = 'init_scf_loop'
677 :
678 : INTEGER :: handle, ispin, nmo, number_of_OT_envs
679 : LOGICAL :: do_kpoints, do_rotation, &
680 : has_unit_metric, is_full_all
681 : TYPE(cp_fm_type), POINTER :: mo_coeff
682 20519 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
683 : TYPE(dbcsr_type), POINTER :: orthogonality_metric
684 : TYPE(dft_control_type), POINTER :: dft_control
685 : TYPE(kpoint_type), POINTER :: kpoints
686 20519 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
687 : TYPE(scf_control_type), POINTER :: scf_control
688 :
689 20519 : CALL timeset(routineN, handle)
690 :
691 20519 : NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
692 :
693 20519 : CPASSERT(ASSOCIATED(scf_env))
694 20519 : CPASSERT(ASSOCIATED(qs_env))
695 :
696 : CALL get_qs_env(qs_env=qs_env, &
697 : scf_control=scf_control, &
698 : dft_control=dft_control, &
699 : do_kpoints=do_kpoints, &
700 : kpoints=kpoints, &
701 20519 : mos=mos)
702 :
703 : ! if using mo_coeff_b then copy to fm
704 43939 : DO ispin = 1, SIZE(mos) !fm->dbcsr
705 43939 : IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
706 7922 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
707 : END IF !fm->dbcsr
708 : END DO !fm->dbcsr
709 :
710 : ! this just guarantees that all mo_occupations match the eigenvalues, if smear
711 43939 : DO ispin = 1, dft_control%nspins
712 : ! do not reset mo_occupations if the maximum overlap method is in use
713 43939 : IF (.NOT. scf_control%diagonalization%mom) THEN
714 : !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
715 : !and switches off the standard smearing
716 23376 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
717 4 : IF (scf_env%outer_scf%iter_count > 0) THEN
718 0 : scf_control%smear%do_smear = .FALSE.
719 : CALL set_mo_occupation(mo_set=mos(ispin), &
720 : smear=scf_control%smear, &
721 0 : probe=dft_control%probe)
722 : END IF
723 : ELSE
724 : CALL set_mo_occupation(mo_set=mos(ispin), &
725 23372 : smear=scf_control%smear)
726 : END IF
727 : END IF
728 : END DO
729 :
730 20519 : SELECT CASE (scf_env%method)
731 : CASE DEFAULT
732 :
733 0 : CPABORT("unknown scf method method:"//cp_to_string(scf_env%method))
734 :
735 : CASE (filter_matrix_diag_method_nr)
736 :
737 10 : IF (.NOT. scf_env%skip_diis) THEN
738 0 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
739 0 : ALLOCATE (scf_env%scf_diis_buffer)
740 0 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
741 : END IF
742 0 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
743 : END IF
744 :
745 : CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
746 13910 : IF (.NOT. scf_env%skip_diis) THEN
747 13658 : IF (do_kpoints) THEN
748 862 : IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
749 134 : ALLOCATE (kpoints%scf_diis_buffer)
750 134 : CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
751 : END IF
752 862 : CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
753 : ELSE
754 12796 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
755 3836 : ALLOCATE (scf_env%scf_diis_buffer)
756 3836 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
757 : END IF
758 12796 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
759 : END IF
760 : END IF
761 :
762 : CASE (ot_diag_method_nr)
763 8 : CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
764 :
765 8 : IF (.NOT. scf_env%skip_diis) THEN
766 6 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
767 6 : ALLOCATE (scf_env%scf_diis_buffer)
768 6 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
769 : END IF
770 6 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
771 : END IF
772 :
773 : ! disable DFTB and SE for now
774 : IF (dft_control%qs_control%dftb .OR. &
775 8 : dft_control%qs_control%xtb .OR. &
776 : dft_control%qs_control%semi_empirical) THEN
777 0 : CPABORT("DFTB and SE not available with OT/DIAG")
778 : END IF
779 :
780 : ! if an old preconditioner is still around (i.e. outer SCF is active),
781 : ! remove it if this could be worthwhile
782 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
783 : scf_control%diagonalization%ot_settings%preconditioner_type, &
784 8 : dft_control%nspins)
785 :
786 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
787 : scf_control%diagonalization%ot_settings%preconditioner_type, &
788 : scf_control%diagonalization%ot_settings%precond_solver_type, &
789 8 : scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
790 :
791 : CASE (block_davidson_diag_method_nr)
792 : ! Preconditioner initialized within the loop, when required
793 : CASE (ot_method_nr)
794 : CALL get_qs_env(qs_env, &
795 : has_unit_metric=has_unit_metric, &
796 : matrix_s=matrix_s, &
797 6575 : matrix_ks=matrix_ks)
798 :
799 : ! reortho the wavefunctions if we are having an outer scf and
800 : ! this is not the first iteration
801 : ! this is useful to avoid the build-up of numerical noise
802 : ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
803 6575 : IF (scf_control%do_outer_scf_reortho) THEN
804 6005 : IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
805 4163 : IF (scf_env%outer_scf%iter_count > 0) THEN
806 1653 : DO ispin = 1, dft_control%nspins
807 901 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
808 1653 : IF (has_unit_metric) THEN
809 110 : CALL make_basis_simple(mo_coeff, nmo)
810 : ELSE
811 791 : CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
812 : END IF
813 : END DO
814 : END IF
815 : END IF
816 : ELSE
817 : ! dont need any dirty trick for the numerically stable irac algorithm.
818 : END IF
819 :
820 6575 : IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
821 :
822 : ! restricted calculations require just one set of OT orbitals
823 6575 : number_of_OT_envs = dft_control%nspins
824 6575 : IF (dft_control%restricted) number_of_OT_envs = 1
825 :
826 1086100 : ALLOCATE (scf_env%qs_ot_env(number_of_OT_envs))
827 :
828 : ! XXX Joost XXX should disentangle reading input from this part
829 6575 : IF (scf_env%outer_scf%iter_count > 0) THEN
830 772 : IF (scf_env%iter_delta < scf_control%eps_diis) THEN
831 4 : scf_env%qs_ot_env(1)%settings%ot_state = 1
832 : END IF
833 : END IF
834 : !
835 6575 : CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
836 : !
837 6575 : IF (scf_env%outer_scf%iter_count > 0) THEN
838 772 : IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
839 : scf_control%max_scf = MAX(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
840 4 : scf_control%max_scf)
841 : END IF
842 : END IF
843 :
844 : ! keep a note that we are restricted
845 6575 : IF (dft_control%restricted) THEN
846 92 : scf_env%qs_ot_env(1)%restricted = .TRUE.
847 : ! requires rotation
848 92 : IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
849 : CALL cp_abort(__LOCATION__, &
850 : "Restricted calculation with OT requires orbital rotation. Please "// &
851 0 : "activate the OT%ROTATION keyword!")
852 : ELSE
853 14191 : scf_env%qs_ot_env(:)%restricted = .FALSE.
854 : END IF
855 :
856 : ! this will rotate the MOs to be eigen states, which is not compatible with rotation
857 : ! e.g. mo_derivs here do not yet include potentially different occupations numbers
858 6575 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
859 : ! only full all needs rotation
860 6575 : is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
861 6575 : IF (do_rotation .AND. is_full_all) &
862 0 : CPABORT('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
863 :
864 : ! might need the KS matrix to init properly
865 : CALL qs_ks_update_qs_env(qs_env, just_energy=.FALSE., &
866 6575 : calculate_forces=.FALSE.)
867 :
868 : ! if an old preconditioner is still around (i.e. outer SCF is active),
869 : ! remove it if this could be worthwhile
870 6575 : IF (.NOT. reuse_precond) &
871 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
872 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
873 6575 : dft_control%nspins)
874 :
875 : !
876 : ! preconditioning still needs to be done correctly with has_unit_metric
877 : ! notice that a big part of the preconditioning (S^-1) is fine anyhow
878 : !
879 6575 : IF (has_unit_metric) THEN
880 1134 : NULLIFY (orthogonality_metric)
881 : ELSE
882 5441 : orthogonality_metric => matrix_s(1)%matrix
883 : END IF
884 :
885 6575 : IF (.NOT. reuse_precond) &
886 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
887 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
888 : scf_env%qs_ot_env(1)%settings%precond_solver_type, &
889 : scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
890 : has_unit_metric=has_unit_metric, &
891 6575 : chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
892 6575 : IF (reuse_precond) reuse_precond = .FALSE.
893 :
894 : CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
895 : broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
896 6575 : qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
897 :
898 11169 : SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
899 : CASE (ot_precond_none)
900 : CASE (ot_precond_full_all, ot_precond_full_single_inverse)
901 10129 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
902 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
903 10129 : scf_env%ot_preconditioner(ispin)%preconditioner)
904 : END DO
905 : CASE (ot_precond_s_inverse, ot_precond_full_single)
906 152 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
907 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
908 152 : scf_env%ot_preconditioner(1)%preconditioner)
909 : END DO
910 : CASE DEFAULT
911 8022 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
912 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
913 2660 : scf_env%ot_preconditioner(1)%preconditioner)
914 : END DO
915 : END SELECT
916 : END IF
917 :
918 : ! if we have non-uniform occupations we should be using rotation
919 6575 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
920 34986 : DO ispin = 1, SIZE(mos)
921 14467 : IF (.NOT. mos(ispin)%uniform_occupation) THEN
922 0 : CPASSERT(do_rotation)
923 : END IF
924 : END DO
925 : END SELECT
926 :
927 : ! another safety check
928 20519 : IF (dft_control%low_spin_roks) THEN
929 24 : CPASSERT(scf_env%method == ot_method_nr)
930 24 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
931 24 : CPASSERT(do_rotation)
932 : END IF
933 :
934 20519 : CALL timestop(handle)
935 :
936 20519 : END SUBROUTINE init_scf_loop
937 :
938 : ! **************************************************************************************************
939 : !> \brief perform cleanup operations (like releasing temporary storage)
940 : !> at the end of the scf
941 : !> \param scf_env ...
942 : !> \par History
943 : !> 02.2003 created [fawzi]
944 : !> \author fawzi
945 : ! **************************************************************************************************
946 17351 : SUBROUTINE scf_env_cleanup(scf_env)
947 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
948 :
949 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_cleanup'
950 :
951 : INTEGER :: handle
952 :
953 17351 : CALL timeset(routineN, handle)
954 :
955 : ! Release SCF work storage
956 17351 : CALL cp_fm_release(scf_env%scf_work1)
957 :
958 17351 : IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
959 38 : CALL cp_fm_release(scf_env%scf_work1_red)
960 : END IF
961 17351 : IF (ASSOCIATED(scf_env%scf_work2)) THEN
962 11728 : CALL cp_fm_release(scf_env%scf_work2)
963 11728 : DEALLOCATE (scf_env%scf_work2)
964 : NULLIFY (scf_env%scf_work2)
965 : END IF
966 17351 : IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
967 38 : CALL cp_fm_release(scf_env%scf_work2_red)
968 38 : DEALLOCATE (scf_env%scf_work2_red)
969 : NULLIFY (scf_env%scf_work2_red)
970 : END IF
971 17351 : IF (ASSOCIATED(scf_env%ortho)) THEN
972 9060 : CALL cp_fm_release(scf_env%ortho)
973 9060 : DEALLOCATE (scf_env%ortho)
974 : NULLIFY (scf_env%ortho)
975 : END IF
976 17351 : IF (ASSOCIATED(scf_env%ortho_red)) THEN
977 38 : CALL cp_fm_release(scf_env%ortho_red)
978 38 : DEALLOCATE (scf_env%ortho_red)
979 : NULLIFY (scf_env%ortho_red)
980 : END IF
981 17351 : IF (ASSOCIATED(scf_env%ortho_m1)) THEN
982 48 : CALL cp_fm_release(scf_env%ortho_m1)
983 48 : DEALLOCATE (scf_env%ortho_m1)
984 : NULLIFY (scf_env%ortho_m1)
985 : END IF
986 17351 : IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
987 6 : CALL cp_fm_release(scf_env%ortho_m1_red)
988 6 : DEALLOCATE (scf_env%ortho_m1_red)
989 : NULLIFY (scf_env%ortho_m1_red)
990 : END IF
991 :
992 17351 : IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
993 58 : CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
994 : END IF
995 17351 : IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
996 58 : CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
997 : END IF
998 17351 : IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
999 58 : CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
1000 : END IF
1001 :
1002 17351 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
1003 11740 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
1004 : END IF
1005 :
1006 17351 : IF (ASSOCIATED(scf_env%p_delta)) THEN
1007 246 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
1008 : END IF
1009 :
1010 : ! Method dependent cleanup
1011 17367 : SELECT CASE (scf_env%method)
1012 : CASE (ot_method_nr)
1013 : !
1014 : CASE (ot_diag_method_nr)
1015 : !
1016 : CASE (general_diag_method_nr)
1017 : !
1018 : CASE (special_diag_method_nr)
1019 : !
1020 : CASE (block_krylov_diag_method_nr)
1021 : CASE (block_davidson_diag_method_nr)
1022 16 : CALL block_davidson_deallocate(scf_env%block_davidson_env)
1023 : CASE (filter_matrix_diag_method_nr)
1024 : !
1025 : CASE (smeagol_method_nr)
1026 : !
1027 : CASE DEFAULT
1028 17351 : CPABORT("unknown scf method method:"//cp_to_string(scf_env%method))
1029 : END SELECT
1030 :
1031 17351 : IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
1032 3845 : DEALLOCATE (scf_env%outer_scf%variables)
1033 : END IF
1034 17351 : IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
1035 3845 : DEALLOCATE (scf_env%outer_scf%count)
1036 : END IF
1037 17351 : IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
1038 3845 : DEALLOCATE (scf_env%outer_scf%gradient)
1039 : END IF
1040 17351 : IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
1041 3845 : DEALLOCATE (scf_env%outer_scf%energy)
1042 : END IF
1043 17351 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
1044 : scf_env%outer_scf%deallocate_jacobian) THEN
1045 50 : DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1046 : END IF
1047 :
1048 17351 : CALL timestop(handle)
1049 :
1050 17351 : END SUBROUTINE scf_env_cleanup
1051 :
1052 : ! **************************************************************************************************
1053 : !> \brief perform a CDFT scf procedure in the given qs_env
1054 : !> \param qs_env the qs_environment where to perform the scf procedure
1055 : !> \param should_stop flag determining if calculation should stop
1056 : !> \par History
1057 : !> 12.2015 Created
1058 : !> \author Nico Holmberg
1059 : ! **************************************************************************************************
1060 652 : SUBROUTINE cdft_scf(qs_env, should_stop)
1061 : TYPE(qs_environment_type), POINTER :: qs_env
1062 : LOGICAL, INTENT(OUT) :: should_stop
1063 :
1064 : CHARACTER(len=*), PARAMETER :: routineN = 'cdft_scf'
1065 :
1066 : INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1067 : output_unit, tsteps
1068 : LOGICAL :: cdft_loop_converged, converged, &
1069 : exit_cdft_loop, first_iteration, &
1070 : my_uocc, uniform_occupation
1071 326 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_occupations
1072 : TYPE(cdft_control_type), POINTER :: cdft_control
1073 : TYPE(cp_logger_type), POINTER :: logger
1074 326 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1075 : TYPE(dft_control_type), POINTER :: dft_control
1076 326 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1077 : TYPE(pw_env_type), POINTER :: pw_env
1078 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1079 : TYPE(qs_energy_type), POINTER :: energy
1080 : TYPE(qs_ks_env_type), POINTER :: ks_env
1081 : TYPE(qs_rho_type), POINTER :: rho
1082 : TYPE(qs_scf_env_type), POINTER :: scf_env
1083 : TYPE(scf_control_type), POINTER :: scf_control
1084 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1085 :
1086 326 : NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1087 326 : dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1088 326 : input, scf_section, scf_control, mos, mo_occupations)
1089 652 : logger => cp_get_default_logger()
1090 :
1091 326 : CPASSERT(ASSOCIATED(qs_env))
1092 : CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1093 : dft_control=dft_control, scf_control=scf_control, &
1094 326 : ks_env=ks_env, input=input)
1095 :
1096 326 : CALL timeset(routineN//"_loop", handle)
1097 326 : dft_section => section_vals_get_subs_vals(input, "DFT")
1098 326 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1099 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1100 326 : extension=".scfLog")
1101 326 : first_iteration = .TRUE.
1102 :
1103 326 : cdft_control => dft_control%qs_control%cdft_control
1104 :
1105 326 : scf_env%outer_scf%iter_count = 0
1106 326 : cdft_control%total_steps = 0
1107 :
1108 : ! Write some info about the CDFT calculation
1109 326 : IF (output_unit > 0) THEN
1110 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1111 181 : "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1112 181 : CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1113 : END IF
1114 326 : IF (cdft_control%reuse_precond) THEN
1115 0 : reuse_precond = .FALSE.
1116 0 : cdft_control%nreused = 0
1117 : END IF
1118 512 : cdft_outer_loop: DO
1119 : ! Change outer_scf settings to OT settings
1120 512 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1121 : ! Solve electronic structure with fixed value of constraint
1122 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1123 512 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1124 : ! Decide whether to reuse the preconditioner on the next iteration
1125 512 : IF (cdft_control%reuse_precond) THEN
1126 : ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1127 : ! usually this means that the electronic structure has already converged to the correct state
1128 : ! but the constraint optimizer keeps jumping over the optimal solution
1129 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1130 0 : .AND. cdft_control%total_steps /= 1) &
1131 0 : cdft_control%nreused = cdft_control%nreused - 1
1132 : ! SCF converged in less than precond_freq steps
1133 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count .LE. cdft_control%precond_freq .AND. &
1134 0 : cdft_control%total_steps /= 1 .AND. cdft_control%nreused .LT. cdft_control%max_reuse) THEN
1135 0 : reuse_precond = .TRUE.
1136 0 : cdft_control%nreused = cdft_control%nreused + 1
1137 : ELSE
1138 0 : reuse_precond = .FALSE.
1139 0 : cdft_control%nreused = 0
1140 : END IF
1141 : END IF
1142 : ! Update history purging counters
1143 512 : IF (first_iteration .AND. cdft_control%purge_history) THEN
1144 0 : cdft_control%istep = cdft_control%istep + 1
1145 0 : IF (scf_env%outer_scf%iter_count .GT. 1) THEN
1146 0 : cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1147 0 : IF (cdft_control%nbad_conv .GE. cdft_control%purge_freq .AND. &
1148 : cdft_control%istep .GE. cdft_control%purge_offset) THEN
1149 0 : cdft_control%nbad_conv = 0
1150 0 : cdft_control%istep = 0
1151 0 : cdft_control%should_purge = .TRUE.
1152 : END IF
1153 : END IF
1154 : END IF
1155 512 : first_iteration = .FALSE.
1156 : ! Change outer_scf settings to CDFT settings
1157 512 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1158 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1159 512 : cdft_loop_converged, exit_cdft_loop)
1160 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1161 : energy, cdft_control%total_steps, &
1162 512 : should_stop, cdft_loop_converged, cdft_loop=.TRUE.)
1163 512 : IF (exit_cdft_loop) EXIT cdft_outer_loop
1164 : ! Check if the inverse Jacobian needs to be calculated
1165 186 : CALL qs_calculate_inverse_jacobian(qs_env)
1166 : ! Check if a line search should be performed to find an optimal step size for the optimizer
1167 186 : CALL qs_cdft_line_search(qs_env)
1168 : ! Optimize constraint
1169 186 : CALL outer_loop_optimize(scf_env, scf_control)
1170 186 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1171 512 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1172 : END DO cdft_outer_loop
1173 :
1174 326 : cdft_control%ienergy = cdft_control%ienergy + 1
1175 :
1176 : ! Store needed arrays for ET coupling calculation
1177 326 : IF (cdft_control%do_et) THEN
1178 176 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1179 176 : nvar = SIZE(cdft_control%target)
1180 : ! Matrix representation of weight function
1181 708 : ALLOCATE (cdft_control%wmat(nvar))
1182 356 : DO ivar = 1, nvar
1183 180 : CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1184 : CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1185 180 : name="ET_RESTRAINT_MATRIX")
1186 180 : CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1187 : CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1188 : hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1189 : calculate_forces=.FALSE., &
1190 356 : gapw=dft_control%qs_control%gapw)
1191 : END DO
1192 : ! Overlap matrix
1193 176 : CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1194 : CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1195 176 : name="OVERLAP")
1196 : ! Molecular orbital coefficients
1197 176 : NULLIFY (cdft_control%mo_coeff)
1198 880 : ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1199 528 : DO ispin = 1, dft_control%nspins
1200 : CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1201 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1202 352 : name="MO_COEFF_A"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1203 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1204 528 : cdft_control%mo_coeff(ispin))
1205 : END DO
1206 : ! Density matrix
1207 176 : IF (cdft_control%calculate_metric) THEN
1208 24 : CALL get_qs_env(qs_env, rho=rho)
1209 24 : CALL qs_rho_get(rho, rho_ao=rho_ao)
1210 120 : ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1211 72 : DO ispin = 1, dft_control%nspins
1212 48 : NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1213 48 : CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1214 : CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1215 72 : name="DENSITY MATRIX")
1216 : END DO
1217 : END IF
1218 : ! Copy occupation numbers if non-uniform occupation
1219 176 : uniform_occupation = .TRUE.
1220 528 : DO ispin = 1, dft_control%nspins
1221 352 : CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1222 584 : uniform_occupation = uniform_occupation .AND. my_uocc
1223 : END DO
1224 176 : IF (.NOT. uniform_occupation) THEN
1225 140 : ALLOCATE (cdft_control%occupations(dft_control%nspins))
1226 84 : DO ispin = 1, dft_control%nspins
1227 : CALL get_mo_set(mo_set=mos(ispin), &
1228 : nmo=nmo, &
1229 56 : occupation_numbers=mo_occupations)
1230 168 : ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1231 588 : cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1232 : END DO
1233 : END IF
1234 : END IF
1235 :
1236 : ! Deallocate constraint storage if forces are not needed
1237 : ! In case of a simulation with multiple force_evals,
1238 : ! deallocate only if weight function should not be copied to different force_evals
1239 326 : IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1240 148 : CALL get_qs_env(qs_env, pw_env=pw_env)
1241 148 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1242 308 : DO iatom = 1, SIZE(cdft_control%group)
1243 160 : CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1244 308 : DEALLOCATE (cdft_control%group(iatom)%weight)
1245 : END DO
1246 148 : IF (cdft_control%atomic_charges) THEN
1247 256 : DO iatom = 1, cdft_control%natoms
1248 256 : CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1249 : END DO
1250 84 : DEALLOCATE (cdft_control%charge)
1251 : END IF
1252 148 : IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1253 : cdft_control%becke_control%cavity_confine) THEN
1254 120 : IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1255 110 : CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1256 : ELSE
1257 10 : DEALLOCATE (cdft_control%becke_control%cavity_mat)
1258 : END IF
1259 28 : ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1260 20 : IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1261 0 : CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1262 : END IF
1263 : END IF
1264 148 : IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1265 148 : cdft_control%need_pot = .TRUE.
1266 148 : cdft_control%external_control = .FALSE.
1267 : END IF
1268 :
1269 326 : CALL timestop(handle)
1270 :
1271 326 : END SUBROUTINE cdft_scf
1272 :
1273 : ! **************************************************************************************************
1274 : !> \brief perform cleanup operations for cdft_control
1275 : !> \param cdft_control container for the external CDFT SCF loop variables
1276 : !> \par History
1277 : !> 12.2015 created [Nico Holmberg]
1278 : !> \author Nico Holmberg
1279 : ! **************************************************************************************************
1280 326 : SUBROUTINE cdft_control_cleanup(cdft_control)
1281 : TYPE(cdft_control_type), POINTER :: cdft_control
1282 :
1283 326 : IF (ASSOCIATED(cdft_control%constraint%variables)) &
1284 326 : DEALLOCATE (cdft_control%constraint%variables)
1285 326 : IF (ASSOCIATED(cdft_control%constraint%count)) &
1286 326 : DEALLOCATE (cdft_control%constraint%count)
1287 326 : IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1288 326 : DEALLOCATE (cdft_control%constraint%gradient)
1289 326 : IF (ASSOCIATED(cdft_control%constraint%energy)) &
1290 326 : DEALLOCATE (cdft_control%constraint%energy)
1291 326 : IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1292 : cdft_control%constraint%deallocate_jacobian) &
1293 4 : DEALLOCATE (cdft_control%constraint%inv_jacobian)
1294 :
1295 326 : END SUBROUTINE cdft_control_cleanup
1296 :
1297 : ! **************************************************************************************************
1298 : !> \brief Calculates the finite difference inverse Jacobian
1299 : !> \param qs_env the qs_environment_type where to compute the Jacobian
1300 : !> \par History
1301 : !> 01.2017 created [Nico Holmberg]
1302 : ! **************************************************************************************************
1303 186 : SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1304 : TYPE(qs_environment_type), POINTER :: qs_env
1305 :
1306 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_calculate_inverse_jacobian'
1307 :
1308 : CHARACTER(len=default_path_length) :: project_name
1309 : INTEGER :: counter, handle, i, ispin, iter_count, &
1310 : iwork, j, max_scf, nspins, nsteps, &
1311 : nvar, nwork, output_unit, pwork, &
1312 : tsteps, twork
1313 : LOGICAL :: converged, explicit_jacobian, &
1314 : should_build, should_stop, &
1315 : use_md_history
1316 : REAL(KIND=dp) :: inv_error, step_size
1317 186 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1318 186 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1319 186 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1320 186 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1321 : TYPE(cdft_control_type), POINTER :: cdft_control
1322 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1323 186 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1324 186 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1325 : TYPE(dft_control_type), POINTER :: dft_control
1326 186 : TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1327 186 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1328 : TYPE(mp_para_env_type), POINTER :: para_env
1329 : TYPE(qs_energy_type), POINTER :: energy_qs
1330 : TYPE(qs_ks_env_type), POINTER :: ks_env
1331 : TYPE(qs_rho_type), POINTER :: rho
1332 : TYPE(qs_scf_env_type), POINTER :: scf_env
1333 : TYPE(scf_control_type), POINTER :: scf_control
1334 :
1335 186 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1336 186 : ks_env, scf_env, scf_control, dft_control, cdft_control, &
1337 186 : inv_jacobian, para_env, tmp_logger, energy_qs)
1338 372 : logger => cp_get_default_logger()
1339 :
1340 186 : CPASSERT(ASSOCIATED(qs_env))
1341 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1342 : scf_control=scf_control, mos=mos, rho=rho, &
1343 : dft_control=dft_control, &
1344 186 : para_env=para_env, energy=energy_qs)
1345 186 : explicit_jacobian = .FALSE.
1346 186 : should_build = .FALSE.
1347 186 : use_md_history = .FALSE.
1348 186 : iter_count = scf_env%outer_scf%iter_count
1349 : ! Quick exit if optimizer does not require Jacobian
1350 186 : IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1351 : ! Check if Jacobian should be calculated and initialize
1352 118 : CALL timeset(routineN, handle)
1353 118 : CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1354 118 : IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1355 : ! Restart from previously calculated inverse Jacobian
1356 6 : should_build = .FALSE.
1357 6 : CALL restart_inverse_jacobian(qs_env)
1358 : END IF
1359 118 : IF (should_build) THEN
1360 78 : scf_env%outer_scf%deallocate_jacobian = .FALSE.
1361 : ! Actually need to (re)build the Jacobian
1362 78 : IF (explicit_jacobian) THEN
1363 : ! Build Jacobian with finite differences
1364 62 : cdft_control => dft_control%qs_control%cdft_control
1365 62 : IF (.NOT. ASSOCIATED(cdft_control)) &
1366 : CALL cp_abort(__LOCATION__, &
1367 : "Optimizers that need the explicit Jacobian can"// &
1368 0 : " only be used together with a valid CDFT constraint.")
1369 : ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1370 62 : project_name = logger%iter_info%project_name
1371 62 : CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1372 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1373 62 : nspins = dft_control%nspins
1374 310 : ALLOCATE (mos_stashed(nspins))
1375 186 : DO ispin = 1, nspins
1376 186 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1377 : END DO
1378 62 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1379 62 : p_rmpv => rho_ao_kp(:, 1)
1380 : ! Allocate work
1381 62 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1382 62 : max_scf = scf_control%outer_scf%max_scf + 1
1383 248 : ALLOCATE (gradient(nvar, max_scf))
1384 1310 : gradient = scf_env%outer_scf%gradient
1385 186 : ALLOCATE (energy(max_scf))
1386 594 : energy = scf_env%outer_scf%energy
1387 248 : ALLOCATE (jacobian(nvar, nvar))
1388 282 : jacobian = 0.0_dp
1389 62 : nsteps = cdft_control%total_steps
1390 : ! Setup finite difference scheme
1391 62 : CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1392 62 : twork = pwork - nwork
1393 148 : DO i = 1, nvar
1394 282 : jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1395 : END DO
1396 : ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1397 62 : CALL cp_add_default_logger(tmp_logger)
1398 148 : DO i = 1, nvar
1399 86 : IF (output_unit > 0) THEN
1400 43 : WRITE (output_unit, FMT="(A)") " "
1401 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1402 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1403 43 : " ### Constraint ", i, " of ", nvar, " ###"
1404 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1405 : END IF
1406 86 : counter = 0
1407 332 : DO iwork = nwork, pwork
1408 184 : IF (iwork == 0) CYCLE
1409 98 : counter = counter + 1
1410 98 : IF (output_unit > 0) THEN
1411 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1412 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1413 49 : " ### Energy evaluation ", counter, " of ", twork, " ###"
1414 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1415 : END IF
1416 98 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1417 90 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1418 : ELSE
1419 8 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1420 : END IF
1421 244 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1422 : scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1423 98 : step_multiplier(iwork)*step_size
1424 98 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1425 98 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1426 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1427 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1428 98 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1429 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1430 : ! Update (iter_count + 1) element of gradient and print constraint info
1431 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1432 98 : CALL outer_loop_gradient(qs_env, scf_env)
1433 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1434 : energy_qs, cdft_control%total_steps, &
1435 98 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1436 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1437 : ! Update Jacobian
1438 244 : DO j = 1, nvar
1439 244 : jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1440 : END DO
1441 : ! Reset everything to last converged state
1442 244 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1443 2026 : scf_env%outer_scf%gradient = gradient
1444 878 : scf_env%outer_scf%energy = energy
1445 98 : cdft_control%total_steps = nsteps
1446 294 : DO ispin = 1, nspins
1447 196 : CALL deallocate_mo_set(mos(ispin))
1448 196 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1449 : CALL calculate_density_matrix(mos(ispin), &
1450 294 : p_rmpv(ispin)%matrix)
1451 : END DO
1452 98 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1453 368 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1454 : END DO
1455 : END DO
1456 62 : CALL cp_rm_default_logger()
1457 62 : CALL cp_logger_release(tmp_logger)
1458 : ! Finalize and invert Jacobian
1459 148 : DO j = 1, nvar
1460 282 : DO i = 1, nvar
1461 220 : jacobian(i, j) = jacobian(i, j)/dh(j)
1462 : END DO
1463 : END DO
1464 62 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1465 102 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1466 62 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1467 62 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1468 62 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1469 : ! Release temporary storage
1470 186 : DO ispin = 1, nspins
1471 186 : CALL deallocate_mo_set(mos_stashed(ispin))
1472 : END DO
1473 62 : DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1474 186 : IF (output_unit > 0) THEN
1475 : WRITE (output_unit, FMT="(/,A)") &
1476 31 : " ================================== JACOBIAN CALCULATED =================================="
1477 31 : CALL close_file(unit_number=output_unit)
1478 : END IF
1479 : ELSE
1480 : ! Build a strictly diagonal Jacobian from history and invert it
1481 16 : CALL build_diagonal_jacobian(qs_env, used_history)
1482 : END IF
1483 : END IF
1484 118 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1485 : ! Write restart file for inverse Jacobian
1486 55 : CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1487 : END IF
1488 : ! Update counter
1489 118 : scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1490 118 : CALL timestop(handle)
1491 :
1492 372 : END SUBROUTINE qs_calculate_inverse_jacobian
1493 :
1494 : ! **************************************************************************************************
1495 : !> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1496 : !> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1497 : !> variables.
1498 : !> \param qs_env the qs_environment_type where to perform the line search
1499 : !> \par History
1500 : !> 02.2017 created [Nico Holmberg]
1501 : ! **************************************************************************************************
1502 186 : SUBROUTINE qs_cdft_line_search(qs_env)
1503 : TYPE(qs_environment_type), POINTER :: qs_env
1504 :
1505 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_cdft_line_search'
1506 :
1507 : CHARACTER(len=default_path_length) :: project_name
1508 : INTEGER :: handle, i, ispin, iter_count, &
1509 : max_linesearch, max_scf, nspins, &
1510 : nsteps, nvar, output_unit, tsteps
1511 : LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1512 : reached_maxls, should_exit, should_stop, sign_changed
1513 186 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1514 : REAL(KIND=dp) :: alpha, alpha_ls, factor, norm_ls
1515 186 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1516 186 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1517 : REAL(KIND=dp), EXTERNAL :: dnrm2
1518 : TYPE(cdft_control_type), POINTER :: cdft_control
1519 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1520 186 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1521 186 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1522 : TYPE(dft_control_type), POINTER :: dft_control
1523 186 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1524 : TYPE(mp_para_env_type), POINTER :: para_env
1525 : TYPE(qs_energy_type), POINTER :: energy_qs
1526 : TYPE(qs_ks_env_type), POINTER :: ks_env
1527 : TYPE(qs_rho_type), POINTER :: rho
1528 : TYPE(qs_scf_env_type), POINTER :: scf_env
1529 : TYPE(scf_control_type), POINTER :: scf_control
1530 :
1531 186 : CALL timeset(routineN, handle)
1532 :
1533 186 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1534 186 : ks_env, scf_env, scf_control, dft_control, &
1535 186 : cdft_control, inv_jacobian, para_env, &
1536 186 : tmp_logger, energy_qs)
1537 186 : logger => cp_get_default_logger()
1538 :
1539 186 : CPASSERT(ASSOCIATED(qs_env))
1540 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1541 : scf_control=scf_control, mos=mos, rho=rho, &
1542 : dft_control=dft_control, &
1543 186 : para_env=para_env, energy=energy_qs)
1544 186 : do_linesearch = .FALSE.
1545 186 : SELECT CASE (scf_control%outer_scf%optimizer)
1546 : CASE DEFAULT
1547 : do_linesearch = .FALSE.
1548 : CASE (outer_scf_optimizer_newton_ls)
1549 24 : do_linesearch = .TRUE.
1550 : CASE (outer_scf_optimizer_broyden)
1551 186 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1552 : CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1553 0 : do_linesearch = .FALSE.
1554 : CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1555 0 : cdft_control => dft_control%qs_control%cdft_control
1556 0 : IF (.NOT. ASSOCIATED(cdft_control)) &
1557 : CALL cp_abort(__LOCATION__, &
1558 : "Optimizers that perform a line search can"// &
1559 0 : " only be used together with a valid CDFT constraint")
1560 0 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1561 24 : do_linesearch = .TRUE.
1562 : END SELECT
1563 : END SELECT
1564 : IF (do_linesearch) THEN
1565 8 : BLOCK
1566 8 : TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1567 8 : cdft_control => dft_control%qs_control%cdft_control
1568 8 : IF (.NOT. ASSOCIATED(cdft_control)) &
1569 : CALL cp_abort(__LOCATION__, &
1570 : "Optimizers that perform a line search can"// &
1571 0 : " only be used together with a valid CDFT constraint")
1572 8 : CPASSERT(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1573 8 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1574 8 : alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1575 8 : iter_count = scf_env%outer_scf%iter_count
1576 : ! Redirect output from line search procedure to a new file by creating a temporary logger
1577 8 : project_name = logger%iter_info%project_name
1578 8 : CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1579 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1580 8 : nspins = dft_control%nspins
1581 40 : ALLOCATE (mos_stashed(nspins))
1582 24 : DO ispin = 1, nspins
1583 24 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1584 : END DO
1585 8 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1586 8 : p_rmpv => rho_ao_kp(:, 1)
1587 8 : nsteps = cdft_control%total_steps
1588 : ! Allocate work
1589 8 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1590 8 : max_scf = scf_control%outer_scf%max_scf + 1
1591 8 : max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1592 8 : continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1593 8 : factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1594 8 : continue_ls_exit = .FALSE.
1595 8 : found_solution = .FALSE.
1596 32 : ALLOCATE (gradient(nvar, max_scf))
1597 104 : gradient = scf_env%outer_scf%gradient
1598 24 : ALLOCATE (energy(max_scf))
1599 56 : energy = scf_env%outer_scf%energy
1600 8 : reached_maxls = .FALSE.
1601 : ! Broyden optimizers: perform update of inv_jacobian if necessary
1602 8 : IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1603 0 : CALL outer_loop_optimize(scf_env, scf_control)
1604 : ! Reset the variables and prevent a reupdate of inv_jacobian
1605 0 : scf_env%outer_scf%variables(:, iter_count + 1) = 0
1606 0 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1607 : END IF
1608 : ! Print some info
1609 8 : IF (output_unit > 0) THEN
1610 : WRITE (output_unit, FMT="(/,A)") &
1611 4 : " ================================== LINE SEARCH STARTED =================================="
1612 : WRITE (output_unit, FMT="(A,I5,A)") &
1613 4 : " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1614 4 : IF (continue_ls) THEN
1615 : WRITE (output_unit, FMT="(A)") &
1616 2 : " Line search continues until best step size is found or max steps are reached"
1617 : END IF
1618 : WRITE (output_unit, '(/,A,F5.3)') &
1619 4 : " Initial step size: ", alpha
1620 : WRITE (output_unit, '(/,A,F5.3)') &
1621 4 : " Step size update factor: ", factor
1622 : WRITE (output_unit, '(/,A,I10,A,I10)') &
1623 4 : " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1624 : END IF
1625 : ! Perform backtracking line search
1626 8 : CALL cp_add_default_logger(tmp_logger)
1627 16 : DO i = 1, max_linesearch
1628 16 : IF (output_unit > 0) THEN
1629 8 : WRITE (output_unit, FMT="(A)") " "
1630 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1631 : WRITE (output_unit, '(A,I10,A)') &
1632 8 : " ### Line search step: ", i, " ###"
1633 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1634 : END IF
1635 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1636 : ! Newton update of CDFT variables with a step size of alpha
1637 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1638 144 : MATMUL(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1639 : ! With updated CDFT variables, perform SCF
1640 16 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1641 16 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1642 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1643 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1644 16 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1645 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1646 : ! Update (iter_count + 1) element of gradient and print constraint info
1647 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1648 16 : CALL outer_loop_gradient(qs_env, scf_env)
1649 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1650 : energy_qs, cdft_control%total_steps, &
1651 16 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1652 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1653 : ! Store sign of initial gradient for each variable for continue_ls
1654 16 : IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1655 12 : ALLOCATE (positive_sign(nvar))
1656 8 : DO ispin = 1, nvar
1657 8 : positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp
1658 : END DO
1659 : END IF
1660 : ! Check if the L2 norm of the gradient decreased
1661 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1662 16 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .LT. &
1663 : dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1664 : ! Optimal step size found
1665 14 : IF (.NOT. continue_ls) THEN
1666 : should_exit = .TRUE.
1667 : ELSE
1668 : ! But line search continues for at least one more iteration in an attempt to find a better solution
1669 : ! if max number of steps is not exceeded
1670 10 : IF (found_solution) THEN
1671 : ! Check if the norm also decreased w.r.t. to previously found solution
1672 6 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .GT. norm_ls) THEN
1673 : ! Norm increased => accept previous solution and exit
1674 : continue_ls_exit = .TRUE.
1675 : END IF
1676 : END IF
1677 : ! Store current state and the value of alpha
1678 10 : IF (.NOT. continue_ls_exit) THEN
1679 10 : should_exit = .FALSE.
1680 10 : alpha_ls = alpha
1681 10 : found_solution = .TRUE.
1682 10 : norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1683 : ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1684 : ! In this case we should exit because further line search steps will just increase the norm
1685 10 : sign_changed = .TRUE.
1686 20 : DO ispin = 1, nvar
1687 : sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1688 28 : scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp)
1689 : END DO
1690 10 : IF (.NOT. ALLOCATED(mos_ls)) THEN
1691 16 : ALLOCATE (mos_ls(nspins))
1692 : ELSE
1693 18 : DO ispin = 1, nspins
1694 18 : CALL deallocate_mo_set(mos_ls(ispin))
1695 : END DO
1696 : END IF
1697 30 : DO ispin = 1, nspins
1698 30 : CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1699 : END DO
1700 10 : alpha = alpha*factor
1701 : ! Exit on last iteration
1702 10 : IF (i == max_linesearch) continue_ls_exit = .TRUE.
1703 : ! Exit if constraint target is satisfied to requested tolerance
1704 30 : IF (SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) .LT. &
1705 : scf_control%outer_scf%eps_scf) &
1706 2 : continue_ls_exit = .TRUE.
1707 : ! Exit if line search jumped over the optimal step length
1708 10 : IF (sign_changed) continue_ls_exit = .TRUE.
1709 : END IF
1710 : END IF
1711 : ELSE
1712 : ! Gradient increased => alpha is too large (if the gradient function is smooth)
1713 2 : should_exit = .FALSE.
1714 : ! Update alpha using Armijo's scheme
1715 2 : alpha = alpha*factor
1716 : END IF
1717 16 : IF (continue_ls_exit) THEN
1718 : ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1719 4 : alpha = alpha_ls
1720 12 : DO ispin = 1, nspins
1721 8 : CALL deallocate_mo_set(mos(ispin))
1722 8 : CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1723 : CALL calculate_density_matrix(mos(ispin), &
1724 8 : p_rmpv(ispin)%matrix)
1725 12 : CALL deallocate_mo_set(mos_ls(ispin))
1726 : END DO
1727 4 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1728 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1729 4 : DEALLOCATE (mos_ls)
1730 : should_exit = .TRUE.
1731 : END IF
1732 : ! Reached max steps and SCF converged: continue with last iterated step size
1733 12 : IF (.NOT. should_exit .AND. &
1734 : (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1735 0 : should_exit = .TRUE.
1736 0 : reached_maxls = .TRUE.
1737 0 : alpha = alpha*(1.0_dp/factor)
1738 : END IF
1739 : ! Reset outer SCF environment to last converged state
1740 32 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1741 208 : scf_env%outer_scf%gradient = gradient
1742 112 : scf_env%outer_scf%energy = energy
1743 : ! Exit line search if a suitable step size was found
1744 16 : IF (should_exit) EXIT
1745 : ! Reset the electronic structure
1746 8 : cdft_control%total_steps = nsteps
1747 24 : DO ispin = 1, nspins
1748 16 : CALL deallocate_mo_set(mos(ispin))
1749 16 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1750 : CALL calculate_density_matrix(mos(ispin), &
1751 24 : p_rmpv(ispin)%matrix)
1752 : END DO
1753 8 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1754 24 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1755 : END DO
1756 8 : scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1757 8 : IF (.NOT. should_exit) THEN
1758 : CALL cp_warn(__LOCATION__, &
1759 0 : "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1760 0 : scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1761 : END IF
1762 8 : IF (reached_maxls) &
1763 : CALL cp_warn(__LOCATION__, &
1764 0 : "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1765 8 : CALL cp_rm_default_logger()
1766 8 : CALL cp_logger_release(tmp_logger)
1767 : ! Release temporary storage
1768 24 : DO ispin = 1, nspins
1769 24 : CALL deallocate_mo_set(mos_stashed(ispin))
1770 : END DO
1771 8 : DEALLOCATE (mos_stashed, gradient, energy)
1772 8 : IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1773 20 : IF (output_unit > 0) THEN
1774 : WRITE (output_unit, FMT="(/,A)") &
1775 4 : " ================================== LINE SEARCH COMPLETE =================================="
1776 4 : CALL close_file(unit_number=output_unit)
1777 : END IF
1778 : END BLOCK
1779 : END IF
1780 :
1781 186 : CALL timestop(handle)
1782 :
1783 186 : END SUBROUTINE qs_cdft_line_search
1784 :
1785 16 : END MODULE qs_scf
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