Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief 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, tblite_scc_mixer_tblite
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 physcon, ONLY: evolt
101 : USE preconditioner, ONLY: prepare_preconditioner,&
102 : restart_preconditioner
103 : USE pw_env_types, ONLY: pw_env_get,&
104 : pw_env_type
105 : USE pw_pool_types, ONLY: pw_pool_type
106 : USE qs_block_davidson_types, ONLY: block_davidson_deallocate
107 : USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
108 : create_tmp_logger,&
109 : initialize_inverse_jacobian,&
110 : prepare_jacobian_stencil,&
111 : print_inverse_jacobian,&
112 : restart_inverse_jacobian
113 : USE qs_cdft_types, ONLY: cdft_control_type
114 : USE qs_charge_mixing, ONLY: charge_mixing_scc_error
115 : USE qs_charges_types, ONLY: qs_charges_type
116 : USE qs_density_matrices, ONLY: calculate_density_matrix
117 : USE qs_density_mixing_types, ONLY: gspace_mixing_nr
118 : USE qs_diis, ONLY: qs_diis_b_clear,&
119 : qs_diis_b_clear_kp,&
120 : qs_diis_b_create,&
121 : qs_diis_b_create_kp
122 : USE qs_energy_types, ONLY: qs_energy_type
123 : USE qs_environment_types, ONLY: get_qs_env,&
124 : qs_environment_type,&
125 : set_qs_env
126 : USE qs_integrate_potential, ONLY: integrate_v_rspace
127 : USE qs_kind_types, ONLY: qs_kind_type
128 : USE qs_ks_methods, ONLY: evaluate_core_matrix_traces,&
129 : qs_ks_update_qs_env
130 : USE qs_ks_types, ONLY: get_ks_env,&
131 : qs_ks_did_change,&
132 : qs_ks_env_type
133 : USE qs_mo_io, ONLY: write_mo_set_to_restart
134 : USE qs_mo_methods, ONLY: make_basis_simple,&
135 : make_basis_sm
136 : USE qs_mo_occupation, ONLY: set_mo_occupation
137 : USE qs_mo_types, ONLY: deallocate_mo_set,&
138 : duplicate_mo_set,&
139 : get_mo_set,&
140 : mo_set_type,&
141 : reassign_allocated_mos
142 : USE qs_ot, ONLY: qs_ot_new_preconditioner
143 : USE qs_ot_scf, ONLY: ot_scf_init,&
144 : ot_scf_read_input
145 : USE qs_outer_scf, ONLY: outer_loop_gradient,&
146 : outer_loop_optimize,&
147 : outer_loop_purge_history,&
148 : outer_loop_switch,&
149 : outer_loop_update_qs_env
150 : USE qs_rho_methods, ONLY: qs_rho_update_rho
151 : USE qs_rho_types, ONLY: qs_rho_get,&
152 : qs_rho_type
153 : USE qs_scf_initialization, ONLY: qs_scf_env_initialize
154 : USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
155 : qs_scf_check_outer_exit,&
156 : qs_scf_density_mixing,&
157 : qs_scf_inner_finalize,&
158 : qs_scf_new_mos,&
159 : qs_scf_new_mos_kp,&
160 : qs_scf_rho_update,&
161 : qs_scf_set_loop_flags
162 : USE qs_scf_output, ONLY: qs_scf_cdft_info,&
163 : qs_scf_cdft_initial_info,&
164 : qs_scf_gce_info,&
165 : qs_scf_loop_info,&
166 : qs_scf_loop_print,&
167 : qs_scf_outer_loop_info,&
168 : qs_scf_write_mos
169 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
170 : USE qs_scf_types, ONLY: &
171 : block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
172 : general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
173 : smeagol_method_nr, special_diag_method_nr
174 : USE qs_wf_history_methods, ONLY: wfi_purge_history,&
175 : wfi_update
176 : USE scf_control_types, ONLY: scf_control_type
177 : USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
178 : run_smeagol_emtrans
179 : USE tblite_interface, ONLY: tb_get_energy,&
180 : tb_native_scc_mixer_active,&
181 : tb_scf_mixer_error,&
182 : tb_update_charges
183 : #include "./base/base_uses.f90"
184 :
185 : IMPLICIT NONE
186 :
187 : PRIVATE
188 :
189 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
190 : LOGICAL, PRIVATE :: reuse_precond = .FALSE.
191 : LOGICAL, PRIVATE :: used_history = .FALSE.
192 :
193 : PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
194 :
195 : CONTAINS
196 :
197 : ! **************************************************************************************************
198 : !> \brief perform an scf procedure in the given qs_env
199 : !> \param qs_env the qs_environment where to perform the scf procedure
200 : !> \param has_converged ...
201 : !> \param total_scf_steps ...
202 : !> \par History
203 : !> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
204 : !> \author fawzi
205 : !> \note
206 : ! **************************************************************************************************
207 23257 : SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
208 : TYPE(qs_environment_type), POINTER :: qs_env
209 : LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
210 : INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
211 :
212 : INTEGER :: ihistory, max_scf_tmp, tsteps
213 : LOGICAL :: converged, outer_scf_loop, should_stop
214 : LOGICAL, SAVE :: first_step_flag = .TRUE.
215 23257 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
216 : TYPE(cp_logger_type), POINTER :: logger
217 : TYPE(dft_control_type), POINTER :: dft_control
218 : TYPE(qs_scf_env_type), POINTER :: scf_env
219 : TYPE(scf_control_type), POINTER :: scf_control
220 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
221 :
222 23257 : NULLIFY (scf_env)
223 23257 : logger => cp_get_default_logger()
224 23257 : CPASSERT(ASSOCIATED(qs_env))
225 23257 : IF (PRESENT(has_converged)) THEN
226 0 : has_converged = .FALSE.
227 : END IF
228 23257 : IF (PRESENT(total_scf_steps)) THEN
229 0 : total_scf_steps = 0
230 : END IF
231 : CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
232 23257 : dft_control=dft_control, scf_control=scf_control)
233 23257 : IF (scf_control%max_scf > 0) THEN
234 :
235 22615 : dft_section => section_vals_get_subs_vals(input, "DFT")
236 22615 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
237 :
238 22615 : IF (.NOT. ASSOCIATED(scf_env)) THEN
239 6589 : CALL qs_scf_env_initialize(qs_env, scf_env)
240 : ! Moved here from qs_scf_env_initialize to be able to have more scf_env
241 6589 : CALL set_qs_env(qs_env, scf_env=scf_env)
242 : ELSE
243 16026 : CALL qs_scf_env_initialize(qs_env, scf_env)
244 : END IF
245 :
246 22615 : IF ((scf_control%density_guess == history_guess) .AND. (first_step_flag)) THEN
247 2 : max_scf_tmp = scf_control%max_scf
248 2 : scf_control%max_scf = 1
249 2 : outer_scf_loop = scf_control%outer_scf%have_scf
250 2 : scf_control%outer_scf%have_scf = .FALSE.
251 : END IF
252 :
253 22615 : IF (.NOT. dft_control%qs_control%cdft) THEN
254 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
255 22271 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
256 : ELSE
257 : ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
258 344 : CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
259 : END IF
260 :
261 : ! If SCF has not converged, then we should not start MP2
262 22615 : IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
263 :
264 : ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
265 22615 : IF (scf_control%outer_scf%have_scf) THEN
266 4257 : ihistory = scf_env%outer_scf%iter_count
267 : CALL get_qs_env(qs_env, gradient_history=gradient_history, &
268 4257 : variable_history=variable_history)
269 : ! We only store the latest two values
270 8544 : gradient_history(:, 1) = gradient_history(:, 2)
271 17088 : gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
272 8544 : variable_history(:, 1) = variable_history(:, 2)
273 17088 : variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
274 : ! Reset flag
275 4257 : IF (used_history) used_history = .FALSE.
276 : ! Update a counter and check if the Jacobian should be deallocated
277 4257 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
278 64 : scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
279 : IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) >= &
280 64 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
281 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
282 50 : scf_env%outer_scf%deallocate_jacobian = .TRUE.
283 : END IF
284 : END IF
285 : ! *** add the converged wavefunction to the wavefunction history
286 22615 : IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
287 : ((scf_control%density_guess /= history_guess) .OR. &
288 : (.NOT. first_step_flag))) THEN
289 22613 : IF (.NOT. dft_control%qs_control%cdft) THEN
290 22269 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
291 : ELSE
292 344 : IF (dft_control%qs_control%cdft_control%should_purge) THEN
293 0 : CALL wfi_purge_history(qs_env)
294 0 : CALL outer_loop_purge_history(qs_env)
295 0 : dft_control%qs_control%cdft_control%should_purge = .FALSE.
296 : ELSE
297 344 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
298 : END IF
299 : END IF
300 2 : ELSE IF ((scf_control%density_guess == history_guess) .AND. &
301 : (first_step_flag)) THEN
302 2 : scf_control%max_scf = max_scf_tmp
303 2 : scf_control%outer_scf%have_scf = outer_scf_loop
304 2 : first_step_flag = .FALSE.
305 : END IF
306 :
307 : ! *** compute properties that depend on the converged wavefunction
308 22615 : IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
309 :
310 : ! *** SMEAGOL interface ***
311 22615 : IF (.NOT. (should_stop)) THEN
312 : ! compute properties that depend on the converged wavefunction ..
313 22615 : CALL run_smeagol_emtrans(qs_env, last=.TRUE., iter=0)
314 : ! .. or save matrices related to bulk leads
315 22615 : CALL run_smeagol_bulktrans(qs_env)
316 : END IF
317 :
318 : ! *** cleanup
319 22615 : CALL scf_env_cleanup(scf_env)
320 22615 : IF (dft_control%qs_control%cdft) &
321 344 : CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
322 :
323 22615 : IF (PRESENT(has_converged)) THEN
324 0 : has_converged = converged
325 : END IF
326 22615 : IF (PRESENT(total_scf_steps)) THEN
327 0 : total_scf_steps = tsteps
328 : END IF
329 :
330 : END IF
331 :
332 23257 : END SUBROUTINE scf
333 :
334 : ! **************************************************************************************************
335 : !> \brief perform an scf loop
336 : !> \param scf_env the scf_env where to perform the scf procedure
337 : !> \param scf_control ...
338 : !> \param qs_env the qs_env, the scf_env lives in
339 : !> \param converged will be true / false if converged is reached
340 : !> \param should_stop ...
341 : !> \param total_scf_steps ...
342 : !> \par History
343 : !> long history, see cvs and qs_scf module history
344 : !> 02.2003 introduced scf_env [fawzi]
345 : !> 09.2005 Frozen density approximation [TdK]
346 : !> 06.2007 Check for SCF iteration count early [jgh]
347 : !> 10.2019 switch_surf_dip [SGh]
348 : !> \author Matthias Krack
349 : !> \note
350 : ! **************************************************************************************************
351 22955 : SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
352 :
353 : TYPE(qs_scf_env_type), POINTER :: scf_env
354 : TYPE(scf_control_type), POINTER :: scf_control
355 : TYPE(qs_environment_type), POINTER :: qs_env
356 : LOGICAL, INTENT(OUT) :: converged, should_stop
357 : INTEGER, INTENT(OUT) :: total_scf_steps
358 :
359 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_env_do_scf'
360 :
361 : CHARACTER(LEN=default_string_length) :: description, name
362 : INTEGER :: ext_master_id, handle, handle2, i_tmp, &
363 : ic, ispin, iter_count, output_unit, &
364 : scf_energy_message_tag, total_steps
365 : LOGICAL :: density_full_step, diis_step, do_kpoints, energy_only, exit_inner_loop, &
366 : exit_outer_loop, inner_loop_converged, internal_tblite_density_full_step, &
367 : internal_tblite_mixer, just_energy, outer_loop_converged, tblite_native_mixer
368 : REAL(KIND=dp) :: t1, t2
369 : REAL(KIND=dp), DIMENSION(3) :: res_val_3
370 22955 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
371 : TYPE(cp_logger_type), POINTER :: logger
372 : TYPE(cp_result_type), POINTER :: results
373 22955 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
374 22955 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
375 : TYPE(dft_control_type), POINTER :: dft_control
376 : TYPE(energy_correction_type), POINTER :: ec_env
377 : TYPE(kpoint_type), POINTER :: kpoints
378 22955 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
379 : TYPE(mp_comm_type) :: external_comm
380 : TYPE(mp_para_env_type), POINTER :: para_env
381 22955 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
382 : TYPE(pw_env_type), POINTER :: pw_env
383 : TYPE(qs_charges_type), POINTER :: qs_charges
384 : TYPE(qs_energy_type), POINTER :: energy
385 22955 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
386 : TYPE(qs_ks_env_type), POINTER :: ks_env
387 : TYPE(qs_rho_type), POINTER :: rho
388 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
389 :
390 22955 : CALL timeset(routineN, handle)
391 :
392 22955 : NULLIFY (dft_control, rho, energy, &
393 22955 : logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
394 22955 : particle_set, dft_section, input, &
395 22955 : scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
396 :
397 22955 : CPASSERT(ASSOCIATED(scf_env))
398 22955 : CPASSERT(ASSOCIATED(qs_env))
399 :
400 22955 : logger => cp_get_default_logger()
401 22955 : t1 = m_walltime()
402 :
403 : CALL get_qs_env(qs_env=qs_env, &
404 : energy=energy, &
405 : particle_set=particle_set, &
406 : qs_charges=qs_charges, &
407 : ks_env=ks_env, &
408 : atomic_kind_set=atomic_kind_set, &
409 : qs_kind_set=qs_kind_set, &
410 : rho=rho, &
411 : mos=mos, &
412 : input=input, &
413 : dft_control=dft_control, &
414 : do_kpoints=do_kpoints, &
415 : kpoints=kpoints, &
416 : results=results, &
417 : pw_env=pw_env, &
418 22955 : para_env=para_env)
419 : tblite_native_mixer = dft_control%qs_control%xtb_control%do_tblite .AND. &
420 : scf_env%method /= ot_method_nr .AND. &
421 22955 : tb_native_scc_mixer_active(dft_control)
422 : internal_tblite_mixer = (dft_control%qs_control%dftb .AND. &
423 : dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) .OR. &
424 : (dft_control%qs_control%xtb .AND. &
425 : .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
426 22955 : dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite)
427 : internal_tblite_density_full_step = dft_control%qs_control%xtb .AND. &
428 : .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
429 22955 : dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite
430 :
431 22955 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
432 :
433 22955 : dft_section => section_vals_get_subs_vals(input, "DFT")
434 22955 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
435 :
436 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
437 22955 : extension=".scfLog")
438 :
439 22955 : IF (scf_control%gce%do_gce .AND. output_unit > 0) THEN
440 1 : WRITE (UNIT=output_unit, FMT="(/,T2,78('-'))")
441 : WRITE (UNIT=output_unit, FMT="(T31,A)") &
442 1 : "GRAND-CANONICAL SCF"
443 : WRITE (UNIT=output_unit, FMT="(T20,A,F12.6,A)") &
444 1 : "Target work function (TWF):", &
445 2 : evolt*scf_control%gce%target_workfunction, " eV"
446 1 : WRITE (UNIT=output_unit, FMT="(T2,78('-'))")
447 : END IF
448 :
449 22955 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
450 11658 : "SCF WAVEFUNCTION OPTIMIZATION"
451 :
452 : ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
453 22955 : IF (dft_control%switch_surf_dip) THEN
454 2 : CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
455 4 : DO ispin = 1, dft_control%nspins
456 4 : CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
457 : END DO
458 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
459 1 : "COPIED mos_last_converged ---> mos"
460 : END IF
461 :
462 22955 : IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
463 : WRITE (UNIT=output_unit, &
464 : FMT="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
465 8345 : "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
466 16690 : REPEAT("-", 78)
467 : END IF
468 22955 : CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
469 :
470 : ! check for external communicator and if the intermediate energy should be sent
471 91820 : res_val_3(:) = -1.0_dp
472 22955 : description = "[EXT_SCF_ENER_COMM]"
473 22955 : IF (test_for_result(results, description=description)) THEN
474 : CALL get_results(results, description=description, &
475 0 : values=res_val_3, n_entries=i_tmp)
476 0 : CPASSERT(i_tmp == 3)
477 0 : IF (ALL(res_val_3(:) <= 0.0)) &
478 : CALL cp_abort(__LOCATION__, &
479 : " Trying to access result ("//TRIM(description)// &
480 0 : ") which is not correctly stored.")
481 0 : CALL external_comm%set_handle(NINT(res_val_3(1)))
482 : END IF
483 22955 : ext_master_id = NINT(res_val_3(2))
484 22955 : scf_energy_message_tag = NINT(res_val_3(3))
485 :
486 : ! *** outer loop of the scf, can treat other variables,
487 : ! *** such as lagrangian multipliers
488 22955 : scf_env%outer_scf%iter_count = 0
489 22955 : iter_count = 0
490 22955 : total_steps = 0
491 22955 : energy%tot_old = 0.0_dp
492 :
493 858 : scf_outer_loop: DO
494 :
495 : CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
496 23813 : scf_section=scf_section)
497 :
498 : CALL qs_scf_set_loop_flags(scf_env, diis_step, &
499 23813 : energy_only, just_energy, exit_inner_loop)
500 :
501 : ! decide whether to switch off dipole correction for convergence purposes
502 23813 : dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
503 23813 : IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
504 : (scf_env%outer_scf%iter_count > FLOOR(scf_control%outer_scf%max_scf/2.0_dp))) THEN
505 0 : IF (dft_control%switch_surf_dip) THEN
506 0 : dft_control%surf_dip_correct_switch = .FALSE.
507 0 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
508 0 : "SURFACE DIPOLE CORRECTION switched off"
509 : END IF
510 : END IF
511 :
512 217151 : scf_loop: DO
513 :
514 217151 : CALL timeset(routineN//"_inner_loop", handle2)
515 :
516 217151 : IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
517 217151 : iter_count = iter_count + 1
518 217151 : CALL cp_iterate(logger%iter_info, last=.FALSE., iter_nr=iter_count)
519 :
520 217151 : IF (output_unit > 0) CALL m_flush(output_unit)
521 :
522 217151 : total_steps = total_steps + 1
523 217151 : just_energy = energy_only
524 :
525 : CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
526 217151 : calculate_forces=.FALSE.)
527 :
528 : ! print 'heavy weight' or relatively expensive quantities
529 217151 : CALL qs_scf_loop_print(qs_env, scf_env, para_env)
530 :
531 217151 : IF (do_kpoints) THEN
532 : ! kpoints
533 28632 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
534 0 : scf_control%smear%do_smear = .FALSE.
535 0 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe)
536 : ELSE
537 28632 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
538 : END IF
539 : ELSE
540 : ! Gamma points only
541 188519 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
542 14 : scf_control%smear%do_smear = .FALSE.
543 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
544 14 : dft_control%probe)
545 : ELSE
546 188505 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
547 : END IF
548 : END IF
549 :
550 : ! Print requested MO information (can be computationally expensive with OT)
551 217151 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.FALSE.)
552 :
553 217151 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
554 23334 : IF (scf_env%method == ot_method_nr) THEN
555 68 : CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .FALSE., .TRUE.)
556 68 : CALL evaluate_core_matrix_traces(qs_env)
557 : ELSE
558 23266 : CPASSERT(scf_env%mixing_method > 0)
559 23266 : CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .FALSE., .FALSE.)
560 23266 : CALL evaluate_core_matrix_traces(qs_env, rho_ao_ext=scf_env%p_mix_new)
561 : END IF
562 23334 : CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
563 : END IF
564 :
565 217151 : density_full_step = diis_step .OR. tblite_native_mixer .OR. internal_tblite_density_full_step
566 217151 : CALL qs_scf_density_mixing(scf_env, rho, para_env, density_full_step)
567 217151 : IF (dft_control%qs_control%xtb_control%do_tblite .AND. &
568 : .NOT. (dft_control%qs_control%do_ls_scf .OR. scf_control%use_ot)) THEN
569 : scf_env%iter_delta = MAX(scf_env%iter_delta, &
570 : tb_scf_mixer_error(dft_control, qs_env%tb_tblite, &
571 23266 : scf_control%eps_scf))
572 : END IF
573 217151 : IF (dft_control%qs_control%dftb .OR. &
574 : (dft_control%qs_control%xtb .AND. .NOT. dft_control%qs_control%xtb_control%do_tblite)) THEN
575 : scf_env%iter_delta = MAX(scf_env%iter_delta, &
576 52768 : charge_mixing_scc_error(scf_env%mixing_store, scf_control%eps_scf))
577 : END IF
578 217151 : IF (tblite_native_mixer) THEN
579 21594 : scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
580 21594 : scf_env%iter_method = "TBLite/Diag"
581 195557 : ELSEIF (internal_tblite_mixer) THEN
582 30 : scf_env%iter_method = "TBLite/Diag"
583 30 : IF (dft_control%qs_control%dftb) THEN
584 18 : scf_env%iter_param = dft_control%qs_control%dftb_control%tblite_mixer_damping
585 : ELSE
586 12 : scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
587 : END IF
588 : END IF
589 :
590 217151 : t2 = m_walltime()
591 :
592 217151 : CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
593 :
594 217151 : IF (scf_control%gce%do_gce) THEN
595 64 : CALL qs_scf_gce_info(output_unit, qs_env, just_energy)
596 : END IF
597 :
598 217151 : IF (.NOT. just_energy) energy%tot_old = energy%total
599 :
600 : ! check for external communicator and if the intermediate energy should be sent
601 217151 : IF (scf_energy_message_tag > 0) THEN
602 0 : CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
603 : END IF
604 :
605 : CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
606 217151 : exit_inner_loop, inner_loop_converged, output_unit)
607 :
608 : ! In case we decide to exit we perform few more check to see if this one
609 : ! is really the last SCF step
610 217151 : IF (exit_inner_loop) THEN
611 :
612 23813 : CALL qs_scf_inner_finalize(scf_env, qs_env, density_full_step, output_unit)
613 :
614 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
615 23813 : outer_loop_converged, exit_outer_loop)
616 :
617 : ! Let's tag the last SCF cycle so we can print informations only of the last step
618 23813 : IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=iter_count)
619 :
620 : END IF
621 :
622 217151 : IF (do_kpoints) THEN
623 28632 : CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
624 : ELSE
625 : ! Write wavefunction restart file
626 188519 : IF (scf_env%method == ot_method_nr) THEN
627 : ! With OT: provide the Kohn-Sham matrix for the calculation of the MO eigenvalues
628 77028 : CALL get_ks_env(ks_env=ks_env, matrix_ks=matrix_ks)
629 : CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set, &
630 77028 : matrix_ks=matrix_ks)
631 : ELSE
632 111491 : CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
633 : END IF
634 :
635 : END IF
636 :
637 : ! Exit if we have finished with the SCF inner loop
638 217151 : IF (exit_inner_loop) THEN
639 23813 : CALL timestop(handle2)
640 : EXIT scf_loop
641 : END IF
642 :
643 193338 : IF (.NOT. BTEST(cp_print_key_should_output(logger%iter_info, &
644 : scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
645 193338 : t1 = m_walltime()
646 :
647 : ! mixing methods have the new density matrix in p_mix_new
648 193338 : IF (scf_env%mixing_method > 0) THEN
649 1238880 : DO ic = 1, SIZE(rho_ao_kp, 2)
650 2421115 : DO ispin = 1, dft_control%nspins
651 1182235 : CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
652 2297540 : CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
653 : END DO
654 : END DO
655 : END IF
656 :
657 : CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
658 193338 : mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
659 :
660 193338 : CALL timestop(handle2)
661 :
662 : END DO scf_loop
663 :
664 23813 : IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
665 :
666 : ! In case we use the OUTER SCF loop let's print some info..
667 : CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
668 5453 : energy, total_steps, should_stop, outer_loop_converged)
669 :
670 : ! Save MOs to converged MOs if outer_loop_converged and surf_dip_correct_switch is true
671 5453 : IF (exit_outer_loop) THEN
672 4595 : IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
673 : (dft_control%surf_dip_correct_switch)) THEN
674 4 : DO ispin = 1, dft_control%nspins
675 4 : CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
676 : END DO
677 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
678 1 : "COPIED mos ---> mos_last_converged"
679 : END IF
680 : END IF
681 :
682 5453 : IF (exit_outer_loop) EXIT scf_outer_loop
683 :
684 : !
685 858 : CALL outer_loop_optimize(scf_env, scf_control)
686 858 : CALL outer_loop_update_qs_env(qs_env, scf_env)
687 23813 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
688 :
689 : END DO scf_outer_loop
690 :
691 22955 : converged = inner_loop_converged .AND. outer_loop_converged
692 22955 : total_scf_steps = total_steps
693 :
694 22955 : IF (dft_control%qs_control%cdft) &
695 : dft_control%qs_control%cdft_control%total_steps = &
696 682 : dft_control%qs_control%cdft_control%total_steps + total_steps
697 :
698 22955 : IF (.NOT. converged) THEN
699 2328 : IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
700 2328 : CALL cp_warn(__LOCATION__, "SCF run NOT converged")
701 : ELSE
702 : CALL cp_abort(__LOCATION__, &
703 : "SCF run NOT converged. To continue the calculation "// &
704 0 : "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
705 : END IF
706 : END IF
707 :
708 : ! Skip Harris functional calculation if ground-state is NOT converged
709 22955 : IF (qs_env%energy_correction) THEN
710 676 : CALL get_qs_env(qs_env, ec_env=ec_env)
711 676 : ec_env%do_skip = .FALSE.
712 676 : IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .TRUE.
713 : END IF
714 :
715 : ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
716 49046 : DO ispin = 1, SIZE(mos) !fm -> dbcsr
717 49046 : IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
718 7621 : IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
719 0 : CPABORT("mo_coeff_b is not allocated") !fm->dbcsr
720 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
721 7621 : mos(ispin)%mo_coeff) !fm -> dbcsr
722 : END IF !fm->dbcsr
723 : END DO !fm -> dbcsr
724 :
725 22955 : CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
726 22955 : CALL timestop(handle)
727 :
728 22955 : END SUBROUTINE scf_env_do_scf
729 :
730 : ! **************************************************************************************************
731 : !> \brief inits those objects needed if you want to restart the scf with, say
732 : !> only a new initial guess, or different density functional or ...
733 : !> this will happen just before the scf loop starts
734 : !> \param scf_env ...
735 : !> \param qs_env ...
736 : !> \param scf_section ...
737 : !> \par History
738 : !> 03.2006 created [Joost VandeVondele]
739 : ! **************************************************************************************************
740 26643 : SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
741 :
742 : TYPE(qs_scf_env_type), POINTER :: scf_env
743 : TYPE(qs_environment_type), POINTER :: qs_env
744 : TYPE(section_vals_type), POINTER :: scf_section
745 :
746 : CHARACTER(LEN=*), PARAMETER :: routineN = 'init_scf_loop'
747 :
748 : INTEGER :: handle, ispin, nmo, number_of_OT_envs
749 : LOGICAL :: do_kpoints, do_rotation, &
750 : has_unit_metric, is_full_all
751 : TYPE(cp_fm_type), POINTER :: mo_coeff
752 26643 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
753 : TYPE(dbcsr_type), POINTER :: orthogonality_metric
754 : TYPE(dft_control_type), POINTER :: dft_control
755 : TYPE(kpoint_type), POINTER :: kpoints
756 26643 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
757 : TYPE(scf_control_type), POINTER :: scf_control
758 :
759 26643 : CALL timeset(routineN, handle)
760 :
761 26643 : NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
762 :
763 26643 : CPASSERT(ASSOCIATED(scf_env))
764 26643 : CPASSERT(ASSOCIATED(qs_env))
765 :
766 : CALL get_qs_env(qs_env=qs_env, &
767 : scf_control=scf_control, &
768 : dft_control=dft_control, &
769 : do_kpoints=do_kpoints, &
770 : kpoints=kpoints, &
771 26643 : mos=mos)
772 :
773 : ! if using mo_coeff_b then copy to fm
774 56969 : DO ispin = 1, SIZE(mos) !fm->dbcsr
775 56969 : IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
776 8654 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
777 : END IF !fm->dbcsr
778 : END DO !fm->dbcsr
779 :
780 : ! this just guarantees that all mo_occupations match the eigenvalues, if smear
781 56969 : DO ispin = 1, dft_control%nspins
782 : ! do not reset mo_occupations if the maximum overlap method is in use
783 56969 : IF (.NOT. scf_control%diagonalization%mom) THEN
784 : !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
785 : !and switches off the standard smearing
786 30282 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
787 4 : IF (scf_env%outer_scf%iter_count > 0) THEN
788 0 : scf_control%smear%do_smear = .FALSE.
789 : CALL set_mo_occupation(mo_set=mos(ispin), &
790 : smear=scf_control%smear, &
791 0 : probe=dft_control%probe)
792 : END IF
793 : ELSE
794 30278 : IF (.NOT. scf_control%gce%do_gce) THEN
795 : CALL set_mo_occupation(mo_set=mos(ispin), &
796 30274 : smear=scf_control%smear)
797 : ELSE
798 : CALL set_mo_occupation(mo_set=mos(ispin), &
799 : smear=scf_control%smear, &
800 4 : gce=scf_control%gce)
801 : END IF
802 : END IF
803 : END IF
804 : END DO
805 :
806 26643 : SELECT CASE (scf_env%method)
807 : CASE DEFAULT
808 :
809 0 : CPABORT("Unknown SCF method <"//TRIM(cp_to_string(scf_env%method))//"> found. Check the code!")
810 :
811 : CASE (filter_matrix_diag_method_nr)
812 :
813 10 : IF (.NOT. scf_env%skip_diis) THEN
814 0 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
815 0 : ALLOCATE (scf_env%scf_diis_buffer)
816 0 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
817 : END IF
818 0 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
819 : END IF
820 :
821 : CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
822 19342 : IF (.NOT. scf_env%skip_diis) THEN
823 18612 : IF (do_kpoints) THEN
824 2894 : IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
825 2262 : ALLOCATE (kpoints%scf_diis_buffer)
826 2262 : CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
827 : END IF
828 2894 : CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
829 : ELSE
830 15718 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
831 4344 : ALLOCATE (scf_env%scf_diis_buffer)
832 4344 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
833 : END IF
834 15718 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
835 : END IF
836 : END IF
837 :
838 : CASE (ot_diag_method_nr)
839 8 : CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
840 :
841 8 : IF (.NOT. scf_env%skip_diis) THEN
842 6 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
843 6 : ALLOCATE (scf_env%scf_diis_buffer)
844 6 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
845 : END IF
846 6 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
847 : END IF
848 :
849 : ! disable DFTB and SE for now
850 : IF (dft_control%qs_control%dftb .OR. &
851 8 : dft_control%qs_control%xtb .OR. &
852 : dft_control%qs_control%semi_empirical) THEN
853 0 : CPABORT("DFTB and SE not available with OT/DIAG")
854 : END IF
855 :
856 : ! if an old preconditioner is still around (i.e. outer SCF is active),
857 : ! remove it if this could be worthwhile
858 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
859 : scf_control%diagonalization%ot_settings%preconditioner_type, &
860 8 : dft_control%nspins)
861 :
862 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
863 : scf_control%diagonalization%ot_settings%preconditioner_type, &
864 : scf_control%diagonalization%ot_settings%precond_solver_type, &
865 8 : scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
866 :
867 : CASE (block_davidson_diag_method_nr)
868 : ! Preconditioner initialized within the loop, when required
869 : CASE (ot_method_nr)
870 : CALL get_qs_env(qs_env, &
871 : has_unit_metric=has_unit_metric, &
872 : matrix_s=matrix_s, &
873 7265 : matrix_ks=matrix_ks)
874 :
875 : ! reortho the wavefunctions if we are having an outer scf and
876 : ! this is not the first iteration
877 : ! this is useful to avoid the build-up of numerical noise
878 : ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
879 7265 : IF (scf_control%do_outer_scf_reortho) THEN
880 6695 : IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
881 4647 : IF (scf_env%outer_scf%iter_count > 0) THEN
882 1833 : DO ispin = 1, dft_control%nspins
883 995 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
884 1833 : IF (has_unit_metric) THEN
885 110 : CALL make_basis_simple(mo_coeff, nmo)
886 : ELSE
887 885 : CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
888 : END IF
889 : END DO
890 : END IF
891 : END IF
892 : ELSE
893 : ! dont need any dirty trick for the numerically stable irac algorithm.
894 : END IF
895 :
896 7265 : IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
897 :
898 : ! restricted calculations require just one set of OT orbitals
899 7265 : number_of_OT_envs = dft_control%nspins
900 7265 : IF (dft_control%restricted) number_of_OT_envs = 1
901 :
902 1199990 : ALLOCATE (scf_env%qs_ot_env(number_of_OT_envs))
903 :
904 : ! XXX Joost XXX should disentangle reading input from this part
905 7265 : IF (scf_env%outer_scf%iter_count > 0) THEN
906 858 : IF (scf_env%iter_delta < scf_control%eps_diis) THEN
907 4 : scf_env%qs_ot_env(1)%settings%ot_state = 1
908 : END IF
909 : END IF
910 : !
911 7265 : CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
912 : !
913 7265 : IF (scf_env%outer_scf%iter_count > 0) THEN
914 858 : IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
915 : scf_control%max_scf = MAX(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
916 4 : scf_control%max_scf)
917 : END IF
918 : END IF
919 :
920 : ! keep a note that we are restricted
921 7265 : IF (dft_control%restricted) THEN
922 92 : scf_env%qs_ot_env(1)%restricted = .TRUE.
923 : ! requires rotation
924 92 : IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
925 : CALL cp_abort(__LOCATION__, &
926 : "Restricted calculation with OT requires orbital rotation. Please "// &
927 0 : "activate the OT%ROTATION keyword!")
928 : ELSE
929 15611 : scf_env%qs_ot_env(:)%restricted = .FALSE.
930 : END IF
931 :
932 : ! this will rotate the MOs to be eigen states, which is not compatible with rotation
933 : ! e.g. mo_derivs here do not yet include potentially different occupations numbers
934 7265 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
935 : ! only full all needs rotation
936 7265 : is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
937 7265 : IF (do_rotation .AND. is_full_all) &
938 0 : CPABORT('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
939 :
940 : ! might need the KS matrix to init properly
941 : CALL qs_ks_update_qs_env(qs_env, just_energy=.FALSE., &
942 7265 : calculate_forces=.FALSE.)
943 :
944 : ! if an old preconditioner is still around (i.e. outer SCF is active),
945 : ! remove it if this could be worthwhile
946 7265 : IF (.NOT. reuse_precond) &
947 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
948 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
949 7265 : dft_control%nspins)
950 :
951 : !
952 : ! preconditioning still needs to be done correctly with has_unit_metric
953 : ! notice that a big part of the preconditioning (S^-1) is fine anyhow
954 : !
955 7265 : IF (has_unit_metric) THEN
956 1156 : NULLIFY (orthogonality_metric)
957 : ELSE
958 6109 : orthogonality_metric => matrix_s(1)%matrix
959 : END IF
960 :
961 7265 : IF (.NOT. reuse_precond) &
962 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
963 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
964 : scf_env%qs_ot_env(1)%settings%precond_solver_type, &
965 : scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
966 : has_unit_metric=has_unit_metric, &
967 7265 : chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
968 7265 : IF (reuse_precond) reuse_precond = .FALSE.
969 :
970 : CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
971 : broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
972 7265 : qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
973 :
974 12523 : SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
975 : CASE (ot_precond_none)
976 : CASE (ot_precond_full_all, ot_precond_full_single_inverse)
977 11495 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
978 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
979 11495 : scf_env%ot_preconditioner(ispin)%preconditioner)
980 : END DO
981 : CASE (ot_precond_s_inverse, ot_precond_full_single)
982 152 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
983 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
984 152 : scf_env%ot_preconditioner(1)%preconditioner)
985 : END DO
986 : CASE DEFAULT
987 8718 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
988 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
989 2670 : scf_env%ot_preconditioner(1)%preconditioner)
990 : END DO
991 : END SELECT
992 : END IF
993 :
994 : ! if we have non-uniform occupations we should be using rotation
995 7265 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
996 42530 : DO ispin = 1, SIZE(mos)
997 15887 : IF (.NOT. mos(ispin)%uniform_occupation) THEN
998 0 : CPASSERT(do_rotation)
999 : END IF
1000 : END DO
1001 : END SELECT
1002 :
1003 : ! another safety check
1004 26643 : IF (dft_control%low_spin_roks) THEN
1005 24 : CPASSERT(scf_env%method == ot_method_nr)
1006 24 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
1007 24 : CPASSERT(do_rotation)
1008 : END IF
1009 :
1010 26643 : CALL timestop(handle)
1011 :
1012 26643 : END SUBROUTINE init_scf_loop
1013 :
1014 : ! **************************************************************************************************
1015 : !> \brief perform cleanup operations (like releasing temporary storage)
1016 : !> at the end of the scf
1017 : !> \param scf_env ...
1018 : !> \par History
1019 : !> 02.2003 created [fawzi]
1020 : !> \author fawzi
1021 : ! **************************************************************************************************
1022 22661 : SUBROUTINE scf_env_cleanup(scf_env)
1023 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
1024 :
1025 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_cleanup'
1026 :
1027 : INTEGER :: handle
1028 :
1029 22661 : CALL timeset(routineN, handle)
1030 :
1031 : ! Release SCF work storage
1032 22661 : CALL cp_fm_release(scf_env%scf_work1)
1033 :
1034 22661 : IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
1035 48 : CALL cp_fm_release(scf_env%scf_work1_red)
1036 : END IF
1037 22661 : IF (ASSOCIATED(scf_env%scf_work2)) THEN
1038 16428 : CALL cp_fm_release(scf_env%scf_work2)
1039 16428 : DEALLOCATE (scf_env%scf_work2)
1040 : NULLIFY (scf_env%scf_work2)
1041 : END IF
1042 22661 : IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
1043 48 : CALL cp_fm_release(scf_env%scf_work2_red)
1044 48 : DEALLOCATE (scf_env%scf_work2_red)
1045 : NULLIFY (scf_env%scf_work2_red)
1046 : END IF
1047 22661 : IF (ASSOCIATED(scf_env%ortho)) THEN
1048 13764 : CALL cp_fm_release(scf_env%ortho)
1049 13764 : DEALLOCATE (scf_env%ortho)
1050 : NULLIFY (scf_env%ortho)
1051 : END IF
1052 22661 : IF (ASSOCIATED(scf_env%ortho_red)) THEN
1053 48 : CALL cp_fm_release(scf_env%ortho_red)
1054 48 : DEALLOCATE (scf_env%ortho_red)
1055 : NULLIFY (scf_env%ortho_red)
1056 : END IF
1057 22661 : IF (ASSOCIATED(scf_env%ortho_m1)) THEN
1058 56 : CALL cp_fm_release(scf_env%ortho_m1)
1059 56 : DEALLOCATE (scf_env%ortho_m1)
1060 : NULLIFY (scf_env%ortho_m1)
1061 : END IF
1062 22661 : IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
1063 6 : CALL cp_fm_release(scf_env%ortho_m1_red)
1064 6 : DEALLOCATE (scf_env%ortho_m1_red)
1065 : NULLIFY (scf_env%ortho_m1_red)
1066 : END IF
1067 :
1068 22661 : IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
1069 58 : CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
1070 : END IF
1071 22661 : IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
1072 58 : CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
1073 : END IF
1074 22661 : IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
1075 58 : CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
1076 : END IF
1077 :
1078 22661 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
1079 16446 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
1080 : END IF
1081 :
1082 22661 : IF (ASSOCIATED(scf_env%p_delta)) THEN
1083 686 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
1084 : END IF
1085 :
1086 : ! Method dependent cleanup
1087 22679 : SELECT CASE (scf_env%method)
1088 : CASE (ot_method_nr)
1089 : !
1090 : CASE (ot_diag_method_nr)
1091 : !
1092 : CASE (general_diag_method_nr)
1093 : !
1094 : CASE (special_diag_method_nr)
1095 : !
1096 : CASE (block_krylov_diag_method_nr)
1097 : CASE (block_davidson_diag_method_nr)
1098 18 : CALL block_davidson_deallocate(scf_env%block_davidson_env)
1099 : CASE (filter_matrix_diag_method_nr)
1100 : !
1101 : CASE (smeagol_method_nr)
1102 : !
1103 : CASE DEFAULT
1104 22661 : CPABORT("unknown scf method method:"//cp_to_string(scf_env%method))
1105 : END SELECT
1106 :
1107 22661 : IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
1108 4261 : DEALLOCATE (scf_env%outer_scf%variables)
1109 : END IF
1110 22661 : IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
1111 4261 : DEALLOCATE (scf_env%outer_scf%count)
1112 : END IF
1113 22661 : IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
1114 4261 : DEALLOCATE (scf_env%outer_scf%gradient)
1115 : END IF
1116 22661 : IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
1117 4261 : DEALLOCATE (scf_env%outer_scf%energy)
1118 : END IF
1119 22661 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
1120 : scf_env%outer_scf%deallocate_jacobian) THEN
1121 50 : DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1122 : END IF
1123 :
1124 22661 : CALL timestop(handle)
1125 :
1126 22661 : END SUBROUTINE scf_env_cleanup
1127 :
1128 : ! **************************************************************************************************
1129 : !> \brief perform a CDFT scf procedure in the given qs_env
1130 : !> \param qs_env the qs_environment where to perform the scf procedure
1131 : !> \param should_stop flag determining if calculation should stop
1132 : !> \par History
1133 : !> 12.2015 Created
1134 : !> \author Nico Holmberg
1135 : ! **************************************************************************************************
1136 688 : SUBROUTINE cdft_scf(qs_env, should_stop)
1137 : TYPE(qs_environment_type), POINTER :: qs_env
1138 : LOGICAL, INTENT(OUT) :: should_stop
1139 :
1140 : CHARACTER(len=*), PARAMETER :: routineN = 'cdft_scf'
1141 :
1142 : INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1143 : output_unit, tsteps
1144 : LOGICAL :: cdft_loop_converged, converged, &
1145 : exit_cdft_loop, first_iteration, &
1146 : my_uocc, uniform_occupation
1147 344 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_occupations
1148 : TYPE(cdft_control_type), POINTER :: cdft_control
1149 : TYPE(cp_logger_type), POINTER :: logger
1150 344 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1151 : TYPE(dft_control_type), POINTER :: dft_control
1152 344 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1153 : TYPE(pw_env_type), POINTER :: pw_env
1154 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1155 : TYPE(qs_energy_type), POINTER :: energy
1156 : TYPE(qs_ks_env_type), POINTER :: ks_env
1157 : TYPE(qs_rho_type), POINTER :: rho
1158 : TYPE(qs_scf_env_type), POINTER :: scf_env
1159 : TYPE(scf_control_type), POINTER :: scf_control
1160 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1161 :
1162 344 : NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1163 344 : dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1164 344 : input, scf_section, scf_control, mos, mo_occupations)
1165 688 : logger => cp_get_default_logger()
1166 :
1167 344 : CPASSERT(ASSOCIATED(qs_env))
1168 : CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1169 : dft_control=dft_control, scf_control=scf_control, &
1170 344 : ks_env=ks_env, input=input)
1171 :
1172 344 : CALL timeset(routineN//"_loop", handle)
1173 344 : dft_section => section_vals_get_subs_vals(input, "DFT")
1174 344 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1175 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1176 344 : extension=".scfLog")
1177 344 : first_iteration = .TRUE.
1178 :
1179 344 : cdft_control => dft_control%qs_control%cdft_control
1180 :
1181 344 : scf_env%outer_scf%iter_count = 0
1182 344 : cdft_control%total_steps = 0
1183 :
1184 : ! Write some info about the CDFT calculation
1185 344 : IF (output_unit > 0) THEN
1186 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1187 191 : "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1188 191 : CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1189 : END IF
1190 344 : IF (cdft_control%reuse_precond) THEN
1191 0 : reuse_precond = .FALSE.
1192 0 : cdft_control%nreused = 0
1193 : END IF
1194 568 : cdft_outer_loop: DO
1195 : ! Change outer_scf settings to OT settings
1196 568 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1197 : ! Solve electronic structure with fixed value of constraint
1198 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1199 568 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1200 : ! Decide whether to reuse the preconditioner on the next iteration
1201 568 : IF (cdft_control%reuse_precond) THEN
1202 : ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1203 : ! usually this means that the electronic structure has already converged to the correct state
1204 : ! but the constraint optimizer keeps jumping over the optimal solution
1205 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1206 0 : .AND. cdft_control%total_steps /= 1) &
1207 0 : cdft_control%nreused = cdft_control%nreused - 1
1208 : ! SCF converged in less than precond_freq steps
1209 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count <= cdft_control%precond_freq .AND. &
1210 0 : cdft_control%total_steps /= 1 .AND. cdft_control%nreused < cdft_control%max_reuse) THEN
1211 0 : reuse_precond = .TRUE.
1212 0 : cdft_control%nreused = cdft_control%nreused + 1
1213 : ELSE
1214 0 : reuse_precond = .FALSE.
1215 0 : cdft_control%nreused = 0
1216 : END IF
1217 : END IF
1218 : ! Update history purging counters
1219 568 : IF (first_iteration .AND. cdft_control%purge_history) THEN
1220 0 : cdft_control%istep = cdft_control%istep + 1
1221 0 : IF (scf_env%outer_scf%iter_count > 1) THEN
1222 0 : cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1223 0 : IF (cdft_control%nbad_conv >= cdft_control%purge_freq .AND. &
1224 : cdft_control%istep >= cdft_control%purge_offset) THEN
1225 0 : cdft_control%nbad_conv = 0
1226 0 : cdft_control%istep = 0
1227 0 : cdft_control%should_purge = .TRUE.
1228 : END IF
1229 : END IF
1230 : END IF
1231 568 : first_iteration = .FALSE.
1232 : ! Change outer_scf settings to CDFT settings
1233 568 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1234 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1235 568 : cdft_loop_converged, exit_cdft_loop)
1236 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1237 : energy, cdft_control%total_steps, &
1238 568 : should_stop, cdft_loop_converged, cdft_loop=.TRUE.)
1239 568 : IF (exit_cdft_loop) EXIT cdft_outer_loop
1240 : ! Check if the inverse Jacobian needs to be calculated
1241 224 : CALL qs_calculate_inverse_jacobian(qs_env)
1242 : ! Check if a line search should be performed to find an optimal step size for the optimizer
1243 224 : CALL qs_cdft_line_search(qs_env)
1244 : ! Optimize constraint
1245 224 : CALL outer_loop_optimize(scf_env, scf_control)
1246 224 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1247 568 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1248 : END DO cdft_outer_loop
1249 :
1250 344 : cdft_control%ienergy = cdft_control%ienergy + 1
1251 :
1252 : ! Store needed arrays for ET coupling calculation
1253 344 : IF (cdft_control%do_et) THEN
1254 186 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1255 186 : nvar = SIZE(cdft_control%target)
1256 : ! Matrix representation of weight function
1257 748 : ALLOCATE (cdft_control%wmat(nvar))
1258 376 : DO ivar = 1, nvar
1259 190 : CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1260 : CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1261 190 : name="ET_RESTRAINT_MATRIX")
1262 190 : CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1263 : CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1264 : hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1265 : calculate_forces=.FALSE., &
1266 376 : gapw=dft_control%qs_control%gapw)
1267 : END DO
1268 : ! Overlap matrix
1269 186 : CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1270 : CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1271 186 : name="OVERLAP")
1272 : ! Molecular orbital coefficients
1273 186 : NULLIFY (cdft_control%mo_coeff)
1274 920 : ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1275 548 : DO ispin = 1, dft_control%nspins
1276 : CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1277 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1278 362 : name="MO_COEFF_A"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1279 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1280 548 : cdft_control%mo_coeff(ispin))
1281 : END DO
1282 : ! Density matrix
1283 186 : IF (cdft_control%calculate_metric) THEN
1284 24 : CALL get_qs_env(qs_env, rho=rho)
1285 24 : CALL qs_rho_get(rho, rho_ao=rho_ao)
1286 120 : ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1287 72 : DO ispin = 1, dft_control%nspins
1288 48 : NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1289 48 : CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1290 : CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1291 72 : name="DENSITY MATRIX")
1292 : END DO
1293 : END IF
1294 : ! Copy occupation numbers if non-uniform occupation
1295 186 : uniform_occupation = .TRUE.
1296 548 : DO ispin = 1, dft_control%nspins
1297 362 : CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1298 604 : uniform_occupation = uniform_occupation .AND. my_uocc
1299 : END DO
1300 186 : IF (.NOT. uniform_occupation) THEN
1301 140 : ALLOCATE (cdft_control%occupations(dft_control%nspins))
1302 84 : DO ispin = 1, dft_control%nspins
1303 : CALL get_mo_set(mo_set=mos(ispin), &
1304 : nmo=nmo, &
1305 56 : occupation_numbers=mo_occupations)
1306 168 : ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1307 588 : cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1308 : END DO
1309 : END IF
1310 : END IF
1311 :
1312 : ! Deallocate constraint storage if forces are not needed
1313 : ! In case of a simulation with multiple force_evals,
1314 : ! deallocate only if weight function should not be copied to different force_evals
1315 344 : IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1316 162 : CALL get_qs_env(qs_env, pw_env=pw_env)
1317 162 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1318 336 : DO iatom = 1, SIZE(cdft_control%group)
1319 174 : CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1320 336 : DEALLOCATE (cdft_control%group(iatom)%weight)
1321 : END DO
1322 162 : IF (cdft_control%atomic_charges) THEN
1323 256 : DO iatom = 1, cdft_control%natoms
1324 256 : CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1325 : END DO
1326 84 : DEALLOCATE (cdft_control%charge)
1327 : END IF
1328 162 : IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1329 : cdft_control%becke_control%cavity_confine) THEN
1330 120 : IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1331 110 : CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1332 : ELSE
1333 10 : DEALLOCATE (cdft_control%becke_control%cavity_mat)
1334 : END IF
1335 42 : ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1336 20 : IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1337 0 : CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1338 : END IF
1339 : END IF
1340 162 : IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1341 162 : cdft_control%need_pot = .TRUE.
1342 162 : cdft_control%external_control = .FALSE.
1343 : END IF
1344 :
1345 344 : CALL timestop(handle)
1346 :
1347 344 : END SUBROUTINE cdft_scf
1348 :
1349 : ! **************************************************************************************************
1350 : !> \brief perform cleanup operations for cdft_control
1351 : !> \param cdft_control container for the external CDFT SCF loop variables
1352 : !> \par History
1353 : !> 12.2015 created [Nico Holmberg]
1354 : !> \author Nico Holmberg
1355 : ! **************************************************************************************************
1356 344 : SUBROUTINE cdft_control_cleanup(cdft_control)
1357 : TYPE(cdft_control_type), POINTER :: cdft_control
1358 :
1359 344 : IF (ASSOCIATED(cdft_control%constraint%variables)) &
1360 344 : DEALLOCATE (cdft_control%constraint%variables)
1361 344 : IF (ASSOCIATED(cdft_control%constraint%count)) &
1362 344 : DEALLOCATE (cdft_control%constraint%count)
1363 344 : IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1364 344 : DEALLOCATE (cdft_control%constraint%gradient)
1365 344 : IF (ASSOCIATED(cdft_control%constraint%energy)) &
1366 344 : DEALLOCATE (cdft_control%constraint%energy)
1367 344 : IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1368 : cdft_control%constraint%deallocate_jacobian) &
1369 4 : DEALLOCATE (cdft_control%constraint%inv_jacobian)
1370 :
1371 344 : END SUBROUTINE cdft_control_cleanup
1372 :
1373 : ! **************************************************************************************************
1374 : !> \brief Calculates the finite difference inverse Jacobian
1375 : !> \param qs_env the qs_environment_type where to compute the Jacobian
1376 : !> \par History
1377 : !> 01.2017 created [Nico Holmberg]
1378 : ! **************************************************************************************************
1379 224 : SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1380 : TYPE(qs_environment_type), POINTER :: qs_env
1381 :
1382 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_calculate_inverse_jacobian'
1383 :
1384 : CHARACTER(len=default_path_length) :: project_name
1385 : INTEGER :: counter, handle, i, ispin, iter_count, &
1386 : iwork, j, max_scf, nspins, nsteps, &
1387 : nvar, nwork, output_unit, pwork, &
1388 : tsteps, twork
1389 : LOGICAL :: converged, explicit_jacobian, &
1390 : should_build, should_stop, &
1391 : use_md_history
1392 : REAL(KIND=dp) :: inv_error, step_size
1393 224 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1394 224 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1395 224 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1396 224 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1397 : TYPE(cdft_control_type), POINTER :: cdft_control
1398 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1399 224 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1400 224 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1401 : TYPE(dft_control_type), POINTER :: dft_control
1402 224 : TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1403 224 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1404 : TYPE(mp_para_env_type), POINTER :: para_env
1405 : TYPE(qs_energy_type), POINTER :: energy_qs
1406 : TYPE(qs_ks_env_type), POINTER :: ks_env
1407 : TYPE(qs_rho_type), POINTER :: rho
1408 : TYPE(qs_scf_env_type), POINTER :: scf_env
1409 : TYPE(scf_control_type), POINTER :: scf_control
1410 :
1411 224 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1412 224 : ks_env, scf_env, scf_control, dft_control, cdft_control, &
1413 224 : inv_jacobian, para_env, tmp_logger, energy_qs)
1414 448 : logger => cp_get_default_logger()
1415 :
1416 224 : CPASSERT(ASSOCIATED(qs_env))
1417 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1418 : scf_control=scf_control, mos=mos, rho=rho, &
1419 : dft_control=dft_control, &
1420 224 : para_env=para_env, energy=energy_qs)
1421 224 : explicit_jacobian = .FALSE.
1422 224 : should_build = .FALSE.
1423 224 : use_md_history = .FALSE.
1424 224 : iter_count = scf_env%outer_scf%iter_count
1425 : ! Quick exit if optimizer does not require Jacobian
1426 224 : IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1427 : ! Check if Jacobian should be calculated and initialize
1428 118 : CALL timeset(routineN, handle)
1429 118 : CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1430 118 : IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1431 : ! Restart from previously calculated inverse Jacobian
1432 6 : should_build = .FALSE.
1433 6 : CALL restart_inverse_jacobian(qs_env)
1434 : END IF
1435 118 : IF (should_build) THEN
1436 78 : scf_env%outer_scf%deallocate_jacobian = .FALSE.
1437 : ! Actually need to (re)build the Jacobian
1438 78 : IF (explicit_jacobian) THEN
1439 : ! Build Jacobian with finite differences
1440 62 : cdft_control => dft_control%qs_control%cdft_control
1441 62 : IF (.NOT. ASSOCIATED(cdft_control)) &
1442 : CALL cp_abort(__LOCATION__, &
1443 : "Optimizers that need the explicit Jacobian can"// &
1444 0 : " only be used together with a valid CDFT constraint.")
1445 : ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1446 62 : project_name = logger%iter_info%project_name
1447 62 : CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1448 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1449 62 : nspins = dft_control%nspins
1450 310 : ALLOCATE (mos_stashed(nspins))
1451 186 : DO ispin = 1, nspins
1452 186 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1453 : END DO
1454 62 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1455 62 : p_rmpv => rho_ao_kp(:, 1)
1456 : ! Allocate work
1457 62 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1458 62 : max_scf = scf_control%outer_scf%max_scf + 1
1459 248 : ALLOCATE (gradient(nvar, max_scf))
1460 1310 : gradient = scf_env%outer_scf%gradient
1461 186 : ALLOCATE (energy(max_scf))
1462 594 : energy = scf_env%outer_scf%energy
1463 248 : ALLOCATE (jacobian(nvar, nvar))
1464 62 : jacobian = 0.0_dp
1465 62 : nsteps = cdft_control%total_steps
1466 : ! Setup finite difference scheme
1467 62 : CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1468 62 : twork = pwork - nwork
1469 148 : DO i = 1, nvar
1470 282 : jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1471 : END DO
1472 : ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1473 62 : CALL cp_add_default_logger(tmp_logger)
1474 148 : DO i = 1, nvar
1475 86 : IF (output_unit > 0) THEN
1476 43 : WRITE (output_unit, FMT="(A)") " "
1477 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1478 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1479 43 : " ### Constraint ", i, " of ", nvar, " ###"
1480 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1481 : END IF
1482 86 : counter = 0
1483 332 : DO iwork = nwork, pwork
1484 184 : IF (iwork == 0) CYCLE
1485 98 : counter = counter + 1
1486 98 : IF (output_unit > 0) THEN
1487 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1488 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1489 49 : " ### Energy evaluation ", counter, " of ", twork, " ###"
1490 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1491 : END IF
1492 98 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1493 90 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1494 : ELSE
1495 8 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1496 : END IF
1497 244 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1498 : scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1499 98 : step_multiplier(iwork)*step_size
1500 98 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1501 98 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1502 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1503 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1504 98 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1505 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1506 : ! Update (iter_count + 1) element of gradient and print constraint info
1507 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1508 98 : CALL outer_loop_gradient(qs_env, scf_env)
1509 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1510 : energy_qs, cdft_control%total_steps, &
1511 98 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1512 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1513 : ! Update Jacobian
1514 244 : DO j = 1, nvar
1515 244 : jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1516 : END DO
1517 : ! Reset everything to last converged state
1518 244 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1519 2026 : scf_env%outer_scf%gradient = gradient
1520 878 : scf_env%outer_scf%energy = energy
1521 98 : cdft_control%total_steps = nsteps
1522 294 : DO ispin = 1, nspins
1523 196 : CALL deallocate_mo_set(mos(ispin))
1524 196 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1525 : CALL calculate_density_matrix(mos(ispin), &
1526 294 : p_rmpv(ispin)%matrix)
1527 : END DO
1528 98 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1529 368 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1530 : END DO
1531 : END DO
1532 62 : CALL cp_rm_default_logger()
1533 62 : CALL cp_logger_release(tmp_logger)
1534 : ! Finalize and invert Jacobian
1535 148 : DO j = 1, nvar
1536 282 : DO i = 1, nvar
1537 220 : jacobian(i, j) = jacobian(i, j)/dh(j)
1538 : END DO
1539 : END DO
1540 62 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1541 102 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1542 62 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1543 62 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1544 62 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1545 : ! Release temporary storage
1546 186 : DO ispin = 1, nspins
1547 186 : CALL deallocate_mo_set(mos_stashed(ispin))
1548 : END DO
1549 62 : DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1550 186 : IF (output_unit > 0) THEN
1551 : WRITE (output_unit, FMT="(/,A)") &
1552 31 : " ================================== JACOBIAN CALCULATED =================================="
1553 31 : CALL close_file(unit_number=output_unit)
1554 : END IF
1555 : ELSE
1556 : ! Build a strictly diagonal Jacobian from history and invert it
1557 16 : CALL build_diagonal_jacobian(qs_env, used_history)
1558 : END IF
1559 : END IF
1560 118 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1561 : ! Write restart file for inverse Jacobian
1562 55 : CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1563 : END IF
1564 : ! Update counter
1565 118 : scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1566 118 : CALL timestop(handle)
1567 :
1568 448 : END SUBROUTINE qs_calculate_inverse_jacobian
1569 :
1570 : ! **************************************************************************************************
1571 : !> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1572 : !> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1573 : !> variables.
1574 : !> \param qs_env the qs_environment_type where to perform the line search
1575 : !> \par History
1576 : !> 02.2017 created [Nico Holmberg]
1577 : ! **************************************************************************************************
1578 224 : SUBROUTINE qs_cdft_line_search(qs_env)
1579 : TYPE(qs_environment_type), POINTER :: qs_env
1580 :
1581 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_cdft_line_search'
1582 :
1583 : CHARACTER(len=default_path_length) :: project_name
1584 : INTEGER :: handle, i, ispin, iter_count, &
1585 : max_linesearch, max_scf, nspins, &
1586 : nsteps, nvar, output_unit, tsteps
1587 : LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1588 : reached_maxls, should_exit, should_stop, sign_changed
1589 224 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1590 : REAL(KIND=dp) :: alpha, alpha_ls, factor, norm_ls
1591 224 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1592 224 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1593 : REAL(KIND=dp), EXTERNAL :: dnrm2
1594 : TYPE(cdft_control_type), POINTER :: cdft_control
1595 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1596 224 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1597 224 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1598 : TYPE(dft_control_type), POINTER :: dft_control
1599 224 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1600 : TYPE(mp_para_env_type), POINTER :: para_env
1601 : TYPE(qs_energy_type), POINTER :: energy_qs
1602 : TYPE(qs_ks_env_type), POINTER :: ks_env
1603 : TYPE(qs_rho_type), POINTER :: rho
1604 : TYPE(qs_scf_env_type), POINTER :: scf_env
1605 : TYPE(scf_control_type), POINTER :: scf_control
1606 :
1607 224 : CALL timeset(routineN, handle)
1608 :
1609 224 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1610 224 : ks_env, scf_env, scf_control, dft_control, &
1611 224 : cdft_control, inv_jacobian, para_env, &
1612 224 : tmp_logger, energy_qs)
1613 224 : logger => cp_get_default_logger()
1614 :
1615 224 : CPASSERT(ASSOCIATED(qs_env))
1616 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1617 : scf_control=scf_control, mos=mos, rho=rho, &
1618 : dft_control=dft_control, &
1619 224 : para_env=para_env, energy=energy_qs)
1620 224 : do_linesearch = .FALSE.
1621 224 : SELECT CASE (scf_control%outer_scf%optimizer)
1622 : CASE DEFAULT
1623 : do_linesearch = .FALSE.
1624 : CASE (outer_scf_optimizer_newton_ls)
1625 24 : do_linesearch = .TRUE.
1626 : CASE (outer_scf_optimizer_broyden)
1627 224 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1628 : CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1629 0 : do_linesearch = .FALSE.
1630 : CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1631 0 : cdft_control => dft_control%qs_control%cdft_control
1632 0 : IF (.NOT. ASSOCIATED(cdft_control)) &
1633 : CALL cp_abort(__LOCATION__, &
1634 : "Optimizers that perform a line search can"// &
1635 0 : " only be used together with a valid CDFT constraint")
1636 0 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1637 24 : do_linesearch = .TRUE.
1638 : END SELECT
1639 : END SELECT
1640 : IF (do_linesearch) THEN
1641 8 : BLOCK
1642 8 : TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1643 8 : cdft_control => dft_control%qs_control%cdft_control
1644 8 : IF (.NOT. ASSOCIATED(cdft_control)) &
1645 : CALL cp_abort(__LOCATION__, &
1646 : "Optimizers that perform a line search can"// &
1647 0 : " only be used together with a valid CDFT constraint")
1648 8 : CPASSERT(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1649 8 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1650 8 : alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1651 8 : iter_count = scf_env%outer_scf%iter_count
1652 : ! Redirect output from line search procedure to a new file by creating a temporary logger
1653 8 : project_name = logger%iter_info%project_name
1654 8 : CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1655 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1656 8 : nspins = dft_control%nspins
1657 40 : ALLOCATE (mos_stashed(nspins))
1658 24 : DO ispin = 1, nspins
1659 24 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1660 : END DO
1661 8 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1662 8 : p_rmpv => rho_ao_kp(:, 1)
1663 8 : nsteps = cdft_control%total_steps
1664 : ! Allocate work
1665 8 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1666 8 : max_scf = scf_control%outer_scf%max_scf + 1
1667 8 : max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1668 8 : continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1669 8 : factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1670 8 : continue_ls_exit = .FALSE.
1671 8 : found_solution = .FALSE.
1672 32 : ALLOCATE (gradient(nvar, max_scf))
1673 104 : gradient = scf_env%outer_scf%gradient
1674 24 : ALLOCATE (energy(max_scf))
1675 56 : energy = scf_env%outer_scf%energy
1676 8 : reached_maxls = .FALSE.
1677 : ! Broyden optimizers: perform update of inv_jacobian if necessary
1678 8 : IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1679 0 : CALL outer_loop_optimize(scf_env, scf_control)
1680 : ! Reset the variables and prevent a reupdate of inv_jacobian
1681 0 : scf_env%outer_scf%variables(:, iter_count + 1) = 0
1682 0 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1683 : END IF
1684 : ! Print some info
1685 8 : IF (output_unit > 0) THEN
1686 : WRITE (output_unit, FMT="(/,A)") &
1687 4 : " ================================== LINE SEARCH STARTED =================================="
1688 : WRITE (output_unit, FMT="(A,I5,A)") &
1689 4 : " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1690 4 : IF (continue_ls) THEN
1691 : WRITE (output_unit, FMT="(A)") &
1692 2 : " Line search continues until best step size is found or max steps are reached"
1693 : END IF
1694 : WRITE (output_unit, '(/,A,F5.3)') &
1695 4 : " Initial step size: ", alpha
1696 : WRITE (output_unit, '(/,A,F5.3)') &
1697 4 : " Step size update factor: ", factor
1698 : WRITE (output_unit, '(/,A,I10,A,I10)') &
1699 4 : " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1700 : END IF
1701 : ! Perform backtracking line search
1702 8 : CALL cp_add_default_logger(tmp_logger)
1703 16 : DO i = 1, max_linesearch
1704 16 : IF (output_unit > 0) THEN
1705 8 : WRITE (output_unit, FMT="(A)") " "
1706 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1707 : WRITE (output_unit, '(A,I10,A)') &
1708 8 : " ### Line search step: ", i, " ###"
1709 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1710 : END IF
1711 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1712 : ! Newton update of CDFT variables with a step size of alpha
1713 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1714 128 : MATMUL(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1715 : ! With updated CDFT variables, perform SCF
1716 16 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1717 16 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1718 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1719 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1720 16 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1721 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1722 : ! Update (iter_count + 1) element of gradient and print constraint info
1723 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1724 16 : CALL outer_loop_gradient(qs_env, scf_env)
1725 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1726 : energy_qs, cdft_control%total_steps, &
1727 16 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1728 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1729 : ! Store sign of initial gradient for each variable for continue_ls
1730 16 : IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1731 12 : ALLOCATE (positive_sign(nvar))
1732 8 : DO ispin = 1, nvar
1733 8 : positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp
1734 : END DO
1735 : END IF
1736 : ! Check if the L2 norm of the gradient decreased
1737 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1738 16 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) < &
1739 : dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1740 : ! Optimal step size found
1741 14 : IF (.NOT. continue_ls) THEN
1742 : should_exit = .TRUE.
1743 : ELSE
1744 : ! But line search continues for at least one more iteration in an attempt to find a better solution
1745 : ! if max number of steps is not exceeded
1746 10 : IF (found_solution) THEN
1747 : ! Check if the norm also decreased w.r.t. to previously found solution
1748 6 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) > norm_ls) THEN
1749 : ! Norm increased => accept previous solution and exit
1750 : continue_ls_exit = .TRUE.
1751 : END IF
1752 : END IF
1753 : ! Store current state and the value of alpha
1754 10 : IF (.NOT. continue_ls_exit) THEN
1755 10 : should_exit = .FALSE.
1756 10 : alpha_ls = alpha
1757 10 : found_solution = .TRUE.
1758 10 : norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1759 : ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1760 : ! In this case we should exit because further line search steps will just increase the norm
1761 10 : sign_changed = .TRUE.
1762 20 : DO ispin = 1, nvar
1763 : sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1764 28 : scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp)
1765 : END DO
1766 10 : IF (.NOT. ALLOCATED(mos_ls)) THEN
1767 16 : ALLOCATE (mos_ls(nspins))
1768 : ELSE
1769 18 : DO ispin = 1, nspins
1770 18 : CALL deallocate_mo_set(mos_ls(ispin))
1771 : END DO
1772 : END IF
1773 30 : DO ispin = 1, nspins
1774 30 : CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1775 : END DO
1776 10 : alpha = alpha*factor
1777 : ! Exit on last iteration
1778 10 : IF (i == max_linesearch) continue_ls_exit = .TRUE.
1779 : ! Exit if constraint target is satisfied to requested tolerance
1780 20 : IF (SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) < &
1781 : scf_control%outer_scf%eps_scf) &
1782 2 : continue_ls_exit = .TRUE.
1783 : ! Exit if line search jumped over the optimal step length
1784 10 : IF (sign_changed) continue_ls_exit = .TRUE.
1785 : END IF
1786 : END IF
1787 : ELSE
1788 : ! Gradient increased => alpha is too large (if the gradient function is smooth)
1789 2 : should_exit = .FALSE.
1790 : ! Update alpha using Armijo's scheme
1791 2 : alpha = alpha*factor
1792 : END IF
1793 14 : IF (continue_ls_exit) THEN
1794 : ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1795 4 : alpha = alpha_ls
1796 12 : DO ispin = 1, nspins
1797 8 : CALL deallocate_mo_set(mos(ispin))
1798 8 : CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1799 : CALL calculate_density_matrix(mos(ispin), &
1800 8 : p_rmpv(ispin)%matrix)
1801 12 : CALL deallocate_mo_set(mos_ls(ispin))
1802 : END DO
1803 4 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1804 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1805 4 : DEALLOCATE (mos_ls)
1806 : should_exit = .TRUE.
1807 : END IF
1808 : ! Reached max steps and SCF converged: continue with last iterated step size
1809 12 : IF (.NOT. should_exit .AND. &
1810 : (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1811 0 : should_exit = .TRUE.
1812 0 : reached_maxls = .TRUE.
1813 0 : alpha = alpha*(1.0_dp/factor)
1814 : END IF
1815 : ! Reset outer SCF environment to last converged state
1816 32 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1817 208 : scf_env%outer_scf%gradient = gradient
1818 112 : scf_env%outer_scf%energy = energy
1819 : ! Exit line search if a suitable step size was found
1820 16 : IF (should_exit) EXIT
1821 : ! Reset the electronic structure
1822 8 : cdft_control%total_steps = nsteps
1823 24 : DO ispin = 1, nspins
1824 16 : CALL deallocate_mo_set(mos(ispin))
1825 16 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1826 : CALL calculate_density_matrix(mos(ispin), &
1827 24 : p_rmpv(ispin)%matrix)
1828 : END DO
1829 8 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1830 24 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1831 : END DO
1832 8 : scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1833 8 : IF (.NOT. should_exit) THEN
1834 : CALL cp_warn(__LOCATION__, &
1835 0 : "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1836 0 : scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1837 : END IF
1838 8 : IF (reached_maxls) &
1839 : CALL cp_warn(__LOCATION__, &
1840 0 : "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1841 8 : CALL cp_rm_default_logger()
1842 8 : CALL cp_logger_release(tmp_logger)
1843 : ! Release temporary storage
1844 24 : DO ispin = 1, nspins
1845 24 : CALL deallocate_mo_set(mos_stashed(ispin))
1846 : END DO
1847 8 : DEALLOCATE (mos_stashed, gradient, energy)
1848 8 : IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1849 20 : IF (output_unit > 0) THEN
1850 : WRITE (output_unit, FMT="(/,A)") &
1851 4 : " ================================== LINE SEARCH COMPLETE =================================="
1852 4 : CALL close_file(unit_number=output_unit)
1853 : END IF
1854 : END BLOCK
1855 : END IF
1856 :
1857 224 : CALL timestop(handle)
1858 :
1859 224 : END SUBROUTINE qs_cdft_line_search
1860 :
1861 16 : END MODULE qs_scf
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