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 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_charge_mixing, ONLY: charge_mixing_scc_error
114 : USE qs_charges_types, ONLY: qs_charges_type
115 : USE qs_density_matrices, ONLY: calculate_density_matrix
116 : USE qs_density_mixing_types, ONLY: gspace_mixing_nr
117 : USE qs_diis, ONLY: qs_diis_b_clear,&
118 : qs_diis_b_clear_kp,&
119 : qs_diis_b_create,&
120 : qs_diis_b_create_kp
121 : USE qs_energy_types, ONLY: qs_energy_type
122 : USE qs_environment_types, ONLY: get_qs_env,&
123 : qs_environment_type,&
124 : set_qs_env
125 : USE qs_integrate_potential, ONLY: integrate_v_rspace
126 : USE qs_kind_types, ONLY: qs_kind_type
127 : USE qs_ks_methods, ONLY: evaluate_core_matrix_traces,&
128 : qs_ks_update_qs_env
129 : USE qs_ks_types, ONLY: get_ks_env,&
130 : qs_ks_did_change,&
131 : qs_ks_env_type
132 : USE qs_mo_io, ONLY: write_mo_set_to_restart
133 : USE qs_mo_methods, ONLY: make_basis_simple,&
134 : make_basis_sm
135 : USE qs_mo_occupation, ONLY: set_mo_occupation
136 : USE qs_mo_types, ONLY: deallocate_mo_set,&
137 : duplicate_mo_set,&
138 : get_mo_set,&
139 : mo_set_type,&
140 : reassign_allocated_mos
141 : USE qs_ot, ONLY: qs_ot_new_preconditioner
142 : USE qs_ot_scf, ONLY: ot_scf_init,&
143 : ot_scf_read_input
144 : USE qs_outer_scf, ONLY: outer_loop_gradient,&
145 : outer_loop_optimize,&
146 : outer_loop_purge_history,&
147 : outer_loop_switch,&
148 : outer_loop_update_qs_env
149 : USE qs_rho_methods, ONLY: qs_rho_update_rho
150 : USE qs_rho_types, ONLY: qs_rho_get,&
151 : qs_rho_type
152 : USE qs_scf_initialization, ONLY: qs_scf_env_initialize
153 : USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
154 : qs_scf_check_outer_exit,&
155 : qs_scf_density_mixing,&
156 : qs_scf_inner_finalize,&
157 : qs_scf_new_mos,&
158 : qs_scf_new_mos_kp,&
159 : qs_scf_rho_update,&
160 : qs_scf_set_loop_flags
161 : USE qs_scf_output, ONLY: qs_scf_cdft_info,&
162 : qs_scf_cdft_initial_info,&
163 : qs_scf_loop_info,&
164 : qs_scf_loop_print,&
165 : qs_scf_outer_loop_info,&
166 : qs_scf_write_mos
167 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
168 : USE qs_scf_types, ONLY: &
169 : block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
170 : general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
171 : smeagol_method_nr, special_diag_method_nr
172 : USE qs_wf_history_methods, ONLY: wfi_purge_history,&
173 : wfi_update
174 : USE scf_control_types, ONLY: scf_control_type
175 : USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
176 : run_smeagol_emtrans
177 : USE tblite_interface, ONLY: tb_get_energy,&
178 : tb_native_scc_mixer_active,&
179 : tb_scf_mixer_error,&
180 : tb_update_charges
181 : #include "./base/base_uses.f90"
182 :
183 : IMPLICIT NONE
184 :
185 : PRIVATE
186 :
187 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
188 : LOGICAL, PRIVATE :: reuse_precond = .FALSE.
189 : LOGICAL, PRIVATE :: used_history = .FALSE.
190 :
191 : PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
192 :
193 : CONTAINS
194 :
195 : ! **************************************************************************************************
196 : !> \brief perform an scf procedure in the given qs_env
197 : !> \param qs_env the qs_environment where to perform the scf procedure
198 : !> \param has_converged ...
199 : !> \param total_scf_steps ...
200 : !> \par History
201 : !> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
202 : !> \author fawzi
203 : !> \note
204 : ! **************************************************************************************************
205 20788 : SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
206 : TYPE(qs_environment_type), POINTER :: qs_env
207 : LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
208 : INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
209 :
210 : INTEGER :: ihistory, max_scf_tmp, tsteps
211 : LOGICAL :: converged, outer_scf_loop, should_stop
212 : LOGICAL, SAVE :: first_step_flag = .TRUE.
213 20788 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
214 : TYPE(cp_logger_type), POINTER :: logger
215 : TYPE(dft_control_type), POINTER :: dft_control
216 : TYPE(qs_scf_env_type), POINTER :: scf_env
217 : TYPE(scf_control_type), POINTER :: scf_control
218 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
219 :
220 20788 : NULLIFY (scf_env)
221 20788 : logger => cp_get_default_logger()
222 20788 : CPASSERT(ASSOCIATED(qs_env))
223 20788 : IF (PRESENT(has_converged)) THEN
224 0 : has_converged = .FALSE.
225 : END IF
226 20788 : IF (PRESENT(total_scf_steps)) THEN
227 0 : total_scf_steps = 0
228 : END IF
229 : CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
230 20788 : dft_control=dft_control, scf_control=scf_control)
231 20788 : IF (scf_control%max_scf > 0) THEN
232 :
233 20146 : dft_section => section_vals_get_subs_vals(input, "DFT")
234 20146 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
235 :
236 20146 : IF (.NOT. ASSOCIATED(scf_env)) THEN
237 6030 : CALL qs_scf_env_initialize(qs_env, scf_env)
238 : ! Moved here from qs_scf_env_initialize to be able to have more scf_env
239 6030 : CALL set_qs_env(qs_env, scf_env=scf_env)
240 : ELSE
241 14116 : CALL qs_scf_env_initialize(qs_env, scf_env)
242 : END IF
243 :
244 20146 : IF ((scf_control%density_guess == history_guess) .AND. (first_step_flag)) THEN
245 2 : max_scf_tmp = scf_control%max_scf
246 2 : scf_control%max_scf = 1
247 2 : outer_scf_loop = scf_control%outer_scf%have_scf
248 2 : scf_control%outer_scf%have_scf = .FALSE.
249 : END IF
250 :
251 20146 : IF (.NOT. dft_control%qs_control%cdft) THEN
252 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
253 19820 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
254 : ELSE
255 : ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
256 326 : CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
257 : END IF
258 :
259 : ! If SCF has not converged, then we should not start MP2
260 20145 : IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
261 :
262 : ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
263 20145 : IF (scf_control%outer_scf%have_scf) THEN
264 4143 : ihistory = scf_env%outer_scf%iter_count
265 : CALL get_qs_env(qs_env, gradient_history=gradient_history, &
266 4143 : variable_history=variable_history)
267 : ! We only store the latest two values
268 8316 : gradient_history(:, 1) = gradient_history(:, 2)
269 16632 : gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
270 8316 : variable_history(:, 1) = variable_history(:, 2)
271 16632 : variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
272 : ! Reset flag
273 4143 : IF (used_history) used_history = .FALSE.
274 : ! Update a counter and check if the Jacobian should be deallocated
275 4143 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
276 64 : scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
277 : IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) >= &
278 64 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
279 : scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
280 50 : scf_env%outer_scf%deallocate_jacobian = .TRUE.
281 : END IF
282 : END IF
283 : ! *** add the converged wavefunction to the wavefunction history
284 20145 : IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
285 : ((scf_control%density_guess /= history_guess) .OR. &
286 : (.NOT. first_step_flag))) THEN
287 20143 : IF (.NOT. dft_control%qs_control%cdft) THEN
288 19817 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
289 : ELSE
290 326 : IF (dft_control%qs_control%cdft_control%should_purge) THEN
291 0 : CALL wfi_purge_history(qs_env)
292 0 : CALL outer_loop_purge_history(qs_env)
293 0 : dft_control%qs_control%cdft_control%should_purge = .FALSE.
294 : ELSE
295 326 : CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
296 : END IF
297 : END IF
298 2 : ELSE IF ((scf_control%density_guess == history_guess) .AND. &
299 : (first_step_flag)) THEN
300 2 : scf_control%max_scf = max_scf_tmp
301 2 : scf_control%outer_scf%have_scf = outer_scf_loop
302 2 : first_step_flag = .FALSE.
303 : END IF
304 :
305 : ! *** compute properties that depend on the converged wavefunction
306 20145 : IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
307 :
308 : ! *** SMEAGOL interface ***
309 20145 : IF (.NOT. (should_stop)) THEN
310 : ! compute properties that depend on the converged wavefunction ..
311 20145 : CALL run_smeagol_emtrans(qs_env, last=.TRUE., iter=0)
312 : ! .. or save matrices related to bulk leads
313 20145 : CALL run_smeagol_bulktrans(qs_env)
314 : END IF
315 :
316 : ! *** cleanup
317 20145 : CALL scf_env_cleanup(scf_env)
318 20145 : IF (dft_control%qs_control%cdft) &
319 326 : CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
320 :
321 20145 : IF (PRESENT(has_converged)) THEN
322 0 : has_converged = converged
323 : END IF
324 20145 : IF (PRESENT(total_scf_steps)) THEN
325 0 : total_scf_steps = tsteps
326 : END IF
327 :
328 : END IF
329 :
330 20788 : END SUBROUTINE scf
331 :
332 : ! **************************************************************************************************
333 : !> \brief perform an scf loop
334 : !> \param scf_env the scf_env where to perform the scf procedure
335 : !> \param scf_control ...
336 : !> \param qs_env the qs_env, the scf_env lives in
337 : !> \param converged will be true / false if converged is reached
338 : !> \param should_stop ...
339 : !> \param total_scf_steps ...
340 : !> \par History
341 : !> long history, see cvs and qs_scf module history
342 : !> 02.2003 introduced scf_env [fawzi]
343 : !> 09.2005 Frozen density approximation [TdK]
344 : !> 06.2007 Check for SCF iteration count early [jgh]
345 : !> 10.2019 switch_surf_dip [SGh]
346 : !> \author Matthias Krack
347 : !> \note
348 : ! **************************************************************************************************
349 20448 : SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
350 :
351 : TYPE(qs_scf_env_type), POINTER :: scf_env
352 : TYPE(scf_control_type), POINTER :: scf_control
353 : TYPE(qs_environment_type), POINTER :: qs_env
354 : LOGICAL, INTENT(OUT) :: converged, should_stop
355 : INTEGER, INTENT(OUT) :: total_scf_steps
356 :
357 : CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_env_do_scf'
358 :
359 : CHARACTER(LEN=default_string_length) :: description, name
360 : INTEGER :: ext_master_id, handle, handle2, i_tmp, &
361 : ic, ispin, iter_count, output_unit, &
362 : scf_energy_message_tag, total_steps
363 : LOGICAL :: density_full_step, diis_step, do_kpoints, energy_only, exit_inner_loop, &
364 : exit_outer_loop, inner_loop_converged, internal_tblite_density_full_step, &
365 : internal_tblite_mixer, just_energy, outer_loop_converged, tblite_native_mixer
366 : REAL(KIND=dp) :: t1, t2
367 : REAL(KIND=dp), DIMENSION(3) :: res_val_3
368 20448 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
369 : TYPE(cp_logger_type), POINTER :: logger
370 : TYPE(cp_result_type), POINTER :: results
371 20448 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
372 20448 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
373 : TYPE(dft_control_type), POINTER :: dft_control
374 : TYPE(energy_correction_type), POINTER :: ec_env
375 : TYPE(kpoint_type), POINTER :: kpoints
376 20448 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
377 : TYPE(mp_comm_type) :: external_comm
378 : TYPE(mp_para_env_type), POINTER :: para_env
379 20448 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
380 : TYPE(pw_env_type), POINTER :: pw_env
381 : TYPE(qs_charges_type), POINTER :: qs_charges
382 : TYPE(qs_energy_type), POINTER :: energy
383 20448 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
384 : TYPE(qs_ks_env_type), POINTER :: ks_env
385 : TYPE(qs_rho_type), POINTER :: rho
386 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
387 :
388 20448 : CALL timeset(routineN, handle)
389 :
390 20448 : NULLIFY (dft_control, rho, energy, &
391 20448 : logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
392 20448 : particle_set, dft_section, input, &
393 20448 : scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
394 :
395 20448 : CPASSERT(ASSOCIATED(scf_env))
396 20448 : CPASSERT(ASSOCIATED(qs_env))
397 :
398 20448 : logger => cp_get_default_logger()
399 20448 : t1 = m_walltime()
400 :
401 : CALL get_qs_env(qs_env=qs_env, &
402 : energy=energy, &
403 : particle_set=particle_set, &
404 : qs_charges=qs_charges, &
405 : ks_env=ks_env, &
406 : atomic_kind_set=atomic_kind_set, &
407 : qs_kind_set=qs_kind_set, &
408 : rho=rho, &
409 : mos=mos, &
410 : input=input, &
411 : dft_control=dft_control, &
412 : do_kpoints=do_kpoints, &
413 : kpoints=kpoints, &
414 : results=results, &
415 : pw_env=pw_env, &
416 20448 : para_env=para_env)
417 : tblite_native_mixer = dft_control%qs_control%xtb_control%do_tblite .AND. &
418 20448 : tb_native_scc_mixer_active(dft_control)
419 : internal_tblite_mixer = (dft_control%qs_control%dftb .AND. &
420 : dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) .OR. &
421 : (dft_control%qs_control%xtb .AND. &
422 : .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
423 20448 : dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite)
424 : internal_tblite_density_full_step = dft_control%qs_control%xtb .AND. &
425 : .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
426 20448 : dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite
427 :
428 20448 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
429 :
430 20448 : dft_section => section_vals_get_subs_vals(input, "DFT")
431 20448 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
432 :
433 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
434 20448 : extension=".scfLog")
435 :
436 20448 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
437 10406 : "SCF WAVEFUNCTION OPTIMIZATION"
438 :
439 : ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
440 20448 : IF (dft_control%switch_surf_dip) THEN
441 2 : CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
442 4 : DO ispin = 1, dft_control%nspins
443 4 : CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
444 : END DO
445 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
446 1 : "COPIED mos_last_converged ---> mos"
447 : END IF
448 :
449 20448 : IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
450 : WRITE (UNIT=output_unit, &
451 : FMT="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
452 7136 : "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
453 14272 : REPEAT("-", 78)
454 : END IF
455 20448 : CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
456 :
457 : ! check for external communicator and if the intermediate energy should be sent
458 81792 : res_val_3(:) = -1.0_dp
459 20448 : description = "[EXT_SCF_ENER_COMM]"
460 20448 : IF (test_for_result(results, description=description)) THEN
461 : CALL get_results(results, description=description, &
462 0 : values=res_val_3, n_entries=i_tmp)
463 0 : CPASSERT(i_tmp == 3)
464 0 : IF (ALL(res_val_3(:) <= 0.0)) &
465 : CALL cp_abort(__LOCATION__, &
466 : " Trying to access result ("//TRIM(description)// &
467 0 : ") which is not correctly stored.")
468 0 : CALL external_comm%set_handle(NINT(res_val_3(1)))
469 : END IF
470 20448 : ext_master_id = NINT(res_val_3(2))
471 20448 : scf_energy_message_tag = NINT(res_val_3(3))
472 :
473 : ! *** outer loop of the scf, can treat other variables,
474 : ! *** such as lagrangian multipliers
475 20448 : scf_env%outer_scf%iter_count = 0
476 20448 : iter_count = 0
477 20448 : total_steps = 0
478 20448 : energy%tot_old = 0.0_dp
479 :
480 856 : scf_outer_loop: DO
481 :
482 : CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
483 21304 : scf_section=scf_section)
484 :
485 : CALL qs_scf_set_loop_flags(scf_env, diis_step, &
486 21304 : energy_only, just_energy, exit_inner_loop)
487 :
488 : ! decide whether to switch off dipole correction for convergence purposes
489 21304 : dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
490 21304 : IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
491 : (scf_env%outer_scf%iter_count > FLOOR(scf_control%outer_scf%max_scf/2.0_dp))) THEN
492 0 : IF (dft_control%switch_surf_dip) THEN
493 0 : dft_control%surf_dip_correct_switch = .FALSE.
494 0 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
495 0 : "SURFACE DIPOLE CORRECTION switched off"
496 : END IF
497 : END IF
498 :
499 187114 : scf_loop: DO
500 :
501 187114 : CALL timeset(routineN//"_inner_loop", handle2)
502 :
503 187114 : IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
504 187114 : iter_count = iter_count + 1
505 187114 : CALL cp_iterate(logger%iter_info, last=.FALSE., iter_nr=iter_count)
506 :
507 187114 : IF (output_unit > 0) CALL m_flush(output_unit)
508 :
509 187114 : total_steps = total_steps + 1
510 187114 : just_energy = energy_only
511 :
512 : CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
513 187114 : calculate_forces=.FALSE.)
514 :
515 : ! print 'heavy weight' or relatively expensive quantities
516 187113 : CALL qs_scf_loop_print(qs_env, scf_env, para_env)
517 :
518 187113 : IF (do_kpoints) THEN
519 : ! kpoints
520 12088 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
521 0 : scf_control%smear%do_smear = .FALSE.
522 0 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe)
523 : ELSE
524 12088 : CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
525 : END IF
526 : ELSE
527 : ! Gamma points only
528 175025 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
529 14 : scf_control%smear%do_smear = .FALSE.
530 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
531 14 : dft_control%probe)
532 : ELSE
533 175011 : CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
534 : END IF
535 : END IF
536 :
537 : ! Print requested MO information (can be computationally expensive with OT)
538 187113 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.FALSE.)
539 :
540 187113 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
541 14426 : CPASSERT(scf_env%mixing_method > 0)
542 14426 : CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .FALSE., .FALSE.)
543 14426 : CALL evaluate_core_matrix_traces(qs_env, rho_ao_ext=scf_env%p_mix_new)
544 14426 : CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
545 : END IF
546 :
547 187113 : density_full_step = diis_step .OR. tblite_native_mixer .OR. internal_tblite_density_full_step
548 187113 : CALL qs_scf_density_mixing(scf_env, rho, para_env, density_full_step)
549 187113 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
550 : scf_env%iter_delta = MAX(scf_env%iter_delta, &
551 : tb_scf_mixer_error(dft_control, qs_env%tb_tblite, &
552 14426 : scf_control%eps_scf))
553 : END IF
554 187113 : IF (dft_control%qs_control%dftb .OR. &
555 : (dft_control%qs_control%xtb .AND. .NOT. dft_control%qs_control%xtb_control%do_tblite)) THEN
556 : scf_env%iter_delta = MAX(scf_env%iter_delta, &
557 36950 : charge_mixing_scc_error(scf_env%mixing_store, scf_control%eps_scf))
558 : END IF
559 187113 : IF (tblite_native_mixer) THEN
560 13744 : scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
561 13744 : scf_env%iter_method = "TBLite/Diag"
562 173369 : ELSEIF (internal_tblite_mixer) THEN
563 492 : scf_env%iter_method = "TBLite/Diag"
564 492 : IF (dft_control%qs_control%dftb) THEN
565 254 : scf_env%iter_param = dft_control%qs_control%dftb_control%tblite_mixer_damping
566 : ELSE
567 238 : scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
568 : END IF
569 : END IF
570 :
571 187113 : t2 = m_walltime()
572 :
573 187113 : CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
574 :
575 187113 : IF (.NOT. just_energy) energy%tot_old = energy%total
576 :
577 : ! check for external communicator and if the intermediate energy should be sent
578 187113 : IF (scf_energy_message_tag > 0) THEN
579 0 : CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
580 : END IF
581 :
582 : CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
583 187113 : exit_inner_loop, inner_loop_converged, output_unit)
584 :
585 : ! In case we decide to exit we perform few more check to see if this one
586 : ! is really the last SCF step
587 187113 : IF (exit_inner_loop) THEN
588 :
589 21303 : CALL qs_scf_inner_finalize(scf_env, qs_env, density_full_step, output_unit)
590 :
591 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
592 21303 : outer_loop_converged, exit_outer_loop)
593 :
594 : ! Let's tag the last SCF cycle so we can print informations only of the last step
595 21303 : IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=iter_count)
596 :
597 : END IF
598 :
599 187113 : IF (do_kpoints) THEN
600 12088 : CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
601 : ELSE
602 : ! Write wavefunction restart file
603 175025 : IF (scf_env%method == ot_method_nr) THEN
604 : ! With OT: provide the Kohn-Sham matrix for the calculation of the MO eigenvalues
605 75316 : CALL get_ks_env(ks_env=ks_env, matrix_ks=matrix_ks)
606 : CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set, &
607 75316 : matrix_ks=matrix_ks)
608 : ELSE
609 99709 : CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
610 : END IF
611 :
612 : END IF
613 :
614 : ! Exit if we have finished with the SCF inner loop
615 187113 : IF (exit_inner_loop) THEN
616 21303 : CALL timestop(handle2)
617 : EXIT scf_loop
618 : END IF
619 :
620 165810 : IF (.NOT. BTEST(cp_print_key_should_output(logger%iter_info, &
621 : scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
622 165810 : t1 = m_walltime()
623 :
624 : ! mixing methods have the new density matrix in p_mix_new
625 165810 : IF (scf_env%mixing_method > 0) THEN
626 815212 : DO ic = 1, SIZE(rho_ao_kp, 2)
627 1594585 : DO ispin = 1, dft_control%nspins
628 779373 : CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
629 1496914 : CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
630 : END DO
631 : END DO
632 : END IF
633 :
634 : CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
635 165810 : mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
636 :
637 165810 : CALL timestop(handle2)
638 :
639 : END DO scf_loop
640 :
641 21303 : IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
642 :
643 : ! In case we use the OUTER SCF loop let's print some info..
644 : CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
645 5299 : energy, total_steps, should_stop, outer_loop_converged)
646 :
647 : ! Save MOs to converged MOs if outer_loop_converged and surf_dip_correct_switch is true
648 5299 : IF (exit_outer_loop) THEN
649 4443 : IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
650 : (dft_control%surf_dip_correct_switch)) THEN
651 4 : DO ispin = 1, dft_control%nspins
652 4 : CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
653 : END DO
654 2 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
655 1 : "COPIED mos ---> mos_last_converged"
656 : END IF
657 : END IF
658 :
659 5299 : IF (exit_outer_loop) EXIT scf_outer_loop
660 :
661 : !
662 856 : CALL outer_loop_optimize(scf_env, scf_control)
663 856 : CALL outer_loop_update_qs_env(qs_env, scf_env)
664 21303 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
665 :
666 : END DO scf_outer_loop
667 :
668 20447 : converged = inner_loop_converged .AND. outer_loop_converged
669 20447 : total_scf_steps = total_steps
670 :
671 20447 : IF (dft_control%qs_control%cdft) &
672 : dft_control%qs_control%cdft_control%total_steps = &
673 626 : dft_control%qs_control%cdft_control%total_steps + total_steps
674 :
675 20447 : IF (.NOT. converged) THEN
676 2158 : IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
677 2158 : CALL cp_warn(__LOCATION__, "SCF run NOT converged")
678 : ELSE
679 : CALL cp_abort(__LOCATION__, &
680 : "SCF run NOT converged. To continue the calculation "// &
681 0 : "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
682 : END IF
683 : END IF
684 :
685 : ! Skip Harris functional calculation if ground-state is NOT converged
686 20447 : IF (qs_env%energy_correction) THEN
687 676 : CALL get_qs_env(qs_env, ec_env=ec_env)
688 676 : ec_env%do_skip = .FALSE.
689 676 : IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .TRUE.
690 : END IF
691 :
692 : ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
693 43466 : DO ispin = 1, SIZE(mos) !fm -> dbcsr
694 43466 : IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
695 7523 : IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
696 0 : CPABORT("mo_coeff_b is not allocated") !fm->dbcsr
697 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
698 7523 : mos(ispin)%mo_coeff) !fm -> dbcsr
699 : END IF !fm->dbcsr
700 : END DO !fm -> dbcsr
701 :
702 20447 : CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
703 20447 : CALL timestop(handle)
704 :
705 20448 : END SUBROUTINE scf_env_do_scf
706 :
707 : ! **************************************************************************************************
708 : !> \brief inits those objects needed if you want to restart the scf with, say
709 : !> only a new initial guess, or different density functional or ...
710 : !> this will happen just before the scf loop starts
711 : !> \param scf_env ...
712 : !> \param qs_env ...
713 : !> \param scf_section ...
714 : !> \par History
715 : !> 03.2006 created [Joost VandeVondele]
716 : ! **************************************************************************************************
717 23578 : SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
718 :
719 : TYPE(qs_scf_env_type), POINTER :: scf_env
720 : TYPE(qs_environment_type), POINTER :: qs_env
721 : TYPE(section_vals_type), POINTER :: scf_section
722 :
723 : CHARACTER(LEN=*), PARAMETER :: routineN = 'init_scf_loop'
724 :
725 : INTEGER :: handle, ispin, nmo, number_of_OT_envs
726 : LOGICAL :: do_kpoints, do_rotation, &
727 : has_unit_metric, is_full_all
728 : TYPE(cp_fm_type), POINTER :: mo_coeff
729 23578 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
730 : TYPE(dbcsr_type), POINTER :: orthogonality_metric
731 : TYPE(dft_control_type), POINTER :: dft_control
732 : TYPE(kpoint_type), POINTER :: kpoints
733 23578 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
734 : TYPE(scf_control_type), POINTER :: scf_control
735 :
736 23578 : CALL timeset(routineN, handle)
737 :
738 23578 : NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
739 :
740 23578 : CPASSERT(ASSOCIATED(scf_env))
741 23578 : CPASSERT(ASSOCIATED(qs_env))
742 :
743 : CALL get_qs_env(qs_env=qs_env, &
744 : scf_control=scf_control, &
745 : dft_control=dft_control, &
746 : do_kpoints=do_kpoints, &
747 : kpoints=kpoints, &
748 23578 : mos=mos)
749 :
750 : ! if using mo_coeff_b then copy to fm
751 50145 : DO ispin = 1, SIZE(mos) !fm->dbcsr
752 50145 : IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
753 8554 : CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
754 : END IF !fm->dbcsr
755 : END DO !fm->dbcsr
756 :
757 : ! this just guarantees that all mo_occupations match the eigenvalues, if smear
758 50145 : DO ispin = 1, dft_control%nspins
759 : ! do not reset mo_occupations if the maximum overlap method is in use
760 50145 : IF (.NOT. scf_control%diagonalization%mom) THEN
761 : !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
762 : !and switches off the standard smearing
763 26523 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
764 4 : IF (scf_env%outer_scf%iter_count > 0) THEN
765 0 : scf_control%smear%do_smear = .FALSE.
766 : CALL set_mo_occupation(mo_set=mos(ispin), &
767 : smear=scf_control%smear, &
768 0 : probe=dft_control%probe)
769 : END IF
770 : ELSE
771 : CALL set_mo_occupation(mo_set=mos(ispin), &
772 26519 : smear=scf_control%smear)
773 : END IF
774 : END IF
775 : END DO
776 :
777 23578 : SELECT CASE (scf_env%method)
778 : CASE DEFAULT
779 :
780 0 : CPABORT("Unknown SCF method <"//TRIM(cp_to_string(scf_env%method))//"> found. Check the code!")
781 :
782 : CASE (filter_matrix_diag_method_nr)
783 :
784 10 : IF (.NOT. scf_env%skip_diis) THEN
785 0 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
786 0 : ALLOCATE (scf_env%scf_diis_buffer)
787 0 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
788 : END IF
789 0 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
790 : END IF
791 :
792 : CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
793 16367 : IF (.NOT. scf_env%skip_diis) THEN
794 15961 : IF (do_kpoints) THEN
795 1524 : IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
796 904 : ALLOCATE (kpoints%scf_diis_buffer)
797 904 : CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
798 : END IF
799 1524 : CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
800 : ELSE
801 14437 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
802 4123 : ALLOCATE (scf_env%scf_diis_buffer)
803 4123 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
804 : END IF
805 14437 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
806 : END IF
807 : END IF
808 :
809 : CASE (ot_diag_method_nr)
810 8 : CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
811 :
812 8 : IF (.NOT. scf_env%skip_diis) THEN
813 6 : IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
814 6 : ALLOCATE (scf_env%scf_diis_buffer)
815 6 : CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
816 : END IF
817 6 : CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
818 : END IF
819 :
820 : ! disable DFTB and SE for now
821 : IF (dft_control%qs_control%dftb .OR. &
822 8 : dft_control%qs_control%xtb .OR. &
823 : dft_control%qs_control%semi_empirical) THEN
824 0 : CPABORT("DFTB and SE not available with OT/DIAG")
825 : END IF
826 :
827 : ! if an old preconditioner is still around (i.e. outer SCF is active),
828 : ! remove it if this could be worthwhile
829 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
830 : scf_control%diagonalization%ot_settings%preconditioner_type, &
831 8 : dft_control%nspins)
832 :
833 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
834 : scf_control%diagonalization%ot_settings%preconditioner_type, &
835 : scf_control%diagonalization%ot_settings%precond_solver_type, &
836 8 : scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
837 :
838 : CASE (block_davidson_diag_method_nr)
839 : ! Preconditioner initialized within the loop, when required
840 : CASE (ot_method_nr)
841 : CALL get_qs_env(qs_env, &
842 : has_unit_metric=has_unit_metric, &
843 : matrix_s=matrix_s, &
844 7177 : matrix_ks=matrix_ks)
845 :
846 : ! reortho the wavefunctions if we are having an outer scf and
847 : ! this is not the first iteration
848 : ! this is useful to avoid the build-up of numerical noise
849 : ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
850 7177 : IF (scf_control%do_outer_scf_reortho) THEN
851 6607 : IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
852 4549 : IF (scf_env%outer_scf%iter_count > 0) THEN
853 1829 : DO ispin = 1, dft_control%nspins
854 993 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
855 1829 : IF (has_unit_metric) THEN
856 108 : CALL make_basis_simple(mo_coeff, nmo)
857 : ELSE
858 885 : CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
859 : END IF
860 : END DO
861 : END IF
862 : END IF
863 : ELSE
864 : ! dont need any dirty trick for the numerically stable irac algorithm.
865 : END IF
866 :
867 7177 : IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
868 :
869 : ! restricted calculations require just one set of OT orbitals
870 7177 : number_of_OT_envs = dft_control%nspins
871 7177 : IF (dft_control%restricted) number_of_OT_envs = 1
872 :
873 1185460 : ALLOCATE (scf_env%qs_ot_env(number_of_OT_envs))
874 :
875 : ! XXX Joost XXX should disentangle reading input from this part
876 7177 : IF (scf_env%outer_scf%iter_count > 0) THEN
877 856 : IF (scf_env%iter_delta < scf_control%eps_diis) THEN
878 4 : scf_env%qs_ot_env(1)%settings%ot_state = 1
879 : END IF
880 : END IF
881 : !
882 7177 : CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
883 : !
884 7177 : IF (scf_env%outer_scf%iter_count > 0) THEN
885 856 : IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
886 : scf_control%max_scf = MAX(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
887 4 : scf_control%max_scf)
888 : END IF
889 : END IF
890 :
891 : ! keep a note that we are restricted
892 7177 : IF (dft_control%restricted) THEN
893 92 : scf_env%qs_ot_env(1)%restricted = .TRUE.
894 : ! requires rotation
895 92 : IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
896 : CALL cp_abort(__LOCATION__, &
897 : "Restricted calculation with OT requires orbital rotation. Please "// &
898 0 : "activate the OT%ROTATION keyword!")
899 : ELSE
900 15425 : scf_env%qs_ot_env(:)%restricted = .FALSE.
901 : END IF
902 :
903 : ! this will rotate the MOs to be eigen states, which is not compatible with rotation
904 : ! e.g. mo_derivs here do not yet include potentially different occupations numbers
905 7177 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
906 : ! only full all needs rotation
907 7177 : is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
908 7177 : IF (do_rotation .AND. is_full_all) &
909 0 : CPABORT('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
910 :
911 : ! might need the KS matrix to init properly
912 : CALL qs_ks_update_qs_env(qs_env, just_energy=.FALSE., &
913 7177 : calculate_forces=.FALSE.)
914 :
915 : ! if an old preconditioner is still around (i.e. outer SCF is active),
916 : ! remove it if this could be worthwhile
917 7177 : IF (.NOT. reuse_precond) &
918 : CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
919 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
920 7177 : dft_control%nspins)
921 :
922 : !
923 : ! preconditioning still needs to be done correctly with has_unit_metric
924 : ! notice that a big part of the preconditioning (S^-1) is fine anyhow
925 : !
926 7177 : IF (has_unit_metric) THEN
927 1154 : NULLIFY (orthogonality_metric)
928 : ELSE
929 6023 : orthogonality_metric => matrix_s(1)%matrix
930 : END IF
931 :
932 7177 : IF (.NOT. reuse_precond) &
933 : CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
934 : scf_env%qs_ot_env(1)%settings%preconditioner_type, &
935 : scf_env%qs_ot_env(1)%settings%precond_solver_type, &
936 : scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
937 : has_unit_metric=has_unit_metric, &
938 7177 : chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
939 7177 : IF (reuse_precond) reuse_precond = .FALSE.
940 :
941 : CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
942 : broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
943 7177 : qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
944 :
945 12349 : SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
946 : CASE (ot_precond_none)
947 : CASE (ot_precond_full_all, ot_precond_full_single_inverse)
948 11313 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
949 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
950 11313 : scf_env%ot_preconditioner(ispin)%preconditioner)
951 : END DO
952 : CASE (ot_precond_s_inverse, ot_precond_full_single)
953 152 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
954 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
955 152 : scf_env%ot_preconditioner(1)%preconditioner)
956 : END DO
957 : CASE DEFAULT
958 8628 : DO ispin = 1, SIZE(scf_env%qs_ot_env)
959 : CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
960 2666 : scf_env%ot_preconditioner(1)%preconditioner)
961 : END DO
962 : END SELECT
963 : END IF
964 :
965 : ! if we have non-uniform occupations we should be using rotation
966 7177 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
967 39279 : DO ispin = 1, SIZE(mos)
968 15701 : IF (.NOT. mos(ispin)%uniform_occupation) THEN
969 0 : CPASSERT(do_rotation)
970 : END IF
971 : END DO
972 : END SELECT
973 :
974 : ! another safety check
975 23578 : IF (dft_control%low_spin_roks) THEN
976 24 : CPASSERT(scf_env%method == ot_method_nr)
977 24 : do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
978 24 : CPASSERT(do_rotation)
979 : END IF
980 :
981 23578 : CALL timestop(handle)
982 :
983 23578 : END SUBROUTINE init_scf_loop
984 :
985 : ! **************************************************************************************************
986 : !> \brief perform cleanup operations (like releasing temporary storage)
987 : !> at the end of the scf
988 : !> \param scf_env ...
989 : !> \par History
990 : !> 02.2003 created [fawzi]
991 : !> \author fawzi
992 : ! **************************************************************************************************
993 20191 : SUBROUTINE scf_env_cleanup(scf_env)
994 : TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
995 :
996 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_cleanup'
997 :
998 : INTEGER :: handle
999 :
1000 20191 : CALL timeset(routineN, handle)
1001 :
1002 : ! Release SCF work storage
1003 20191 : CALL cp_fm_release(scf_env%scf_work1)
1004 :
1005 20191 : IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
1006 48 : CALL cp_fm_release(scf_env%scf_work1_red)
1007 : END IF
1008 20191 : IF (ASSOCIATED(scf_env%scf_work2)) THEN
1009 14046 : CALL cp_fm_release(scf_env%scf_work2)
1010 14046 : DEALLOCATE (scf_env%scf_work2)
1011 : NULLIFY (scf_env%scf_work2)
1012 : END IF
1013 20191 : IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
1014 48 : CALL cp_fm_release(scf_env%scf_work2_red)
1015 48 : DEALLOCATE (scf_env%scf_work2_red)
1016 : NULLIFY (scf_env%scf_work2_red)
1017 : END IF
1018 20191 : IF (ASSOCIATED(scf_env%ortho)) THEN
1019 11382 : CALL cp_fm_release(scf_env%ortho)
1020 11382 : DEALLOCATE (scf_env%ortho)
1021 : NULLIFY (scf_env%ortho)
1022 : END IF
1023 20191 : IF (ASSOCIATED(scf_env%ortho_red)) THEN
1024 48 : CALL cp_fm_release(scf_env%ortho_red)
1025 48 : DEALLOCATE (scf_env%ortho_red)
1026 : NULLIFY (scf_env%ortho_red)
1027 : END IF
1028 20191 : IF (ASSOCIATED(scf_env%ortho_m1)) THEN
1029 52 : CALL cp_fm_release(scf_env%ortho_m1)
1030 52 : DEALLOCATE (scf_env%ortho_m1)
1031 : NULLIFY (scf_env%ortho_m1)
1032 : END IF
1033 20191 : IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
1034 6 : CALL cp_fm_release(scf_env%ortho_m1_red)
1035 6 : DEALLOCATE (scf_env%ortho_m1_red)
1036 : NULLIFY (scf_env%ortho_m1_red)
1037 : END IF
1038 :
1039 20191 : IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
1040 58 : CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
1041 : END IF
1042 20191 : IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
1043 58 : CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
1044 : END IF
1045 20191 : IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
1046 58 : CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
1047 : END IF
1048 :
1049 20191 : IF (ASSOCIATED(scf_env%p_mix_new)) THEN
1050 14062 : CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
1051 : END IF
1052 :
1053 20191 : IF (ASSOCIATED(scf_env%p_delta)) THEN
1054 376 : CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
1055 : END IF
1056 :
1057 : ! Method dependent cleanup
1058 20207 : SELECT CASE (scf_env%method)
1059 : CASE (ot_method_nr)
1060 : !
1061 : CASE (ot_diag_method_nr)
1062 : !
1063 : CASE (general_diag_method_nr)
1064 : !
1065 : CASE (special_diag_method_nr)
1066 : !
1067 : CASE (block_krylov_diag_method_nr)
1068 : CASE (block_davidson_diag_method_nr)
1069 16 : CALL block_davidson_deallocate(scf_env%block_davidson_env)
1070 : CASE (filter_matrix_diag_method_nr)
1071 : !
1072 : CASE (smeagol_method_nr)
1073 : !
1074 : CASE DEFAULT
1075 20191 : CPABORT("unknown scf method method:"//cp_to_string(scf_env%method))
1076 : END SELECT
1077 :
1078 20191 : IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
1079 4147 : DEALLOCATE (scf_env%outer_scf%variables)
1080 : END IF
1081 20191 : IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
1082 4147 : DEALLOCATE (scf_env%outer_scf%count)
1083 : END IF
1084 20191 : IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
1085 4147 : DEALLOCATE (scf_env%outer_scf%gradient)
1086 : END IF
1087 20191 : IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
1088 4147 : DEALLOCATE (scf_env%outer_scf%energy)
1089 : END IF
1090 20191 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
1091 : scf_env%outer_scf%deallocate_jacobian) THEN
1092 50 : DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1093 : END IF
1094 :
1095 20191 : CALL timestop(handle)
1096 :
1097 20191 : END SUBROUTINE scf_env_cleanup
1098 :
1099 : ! **************************************************************************************************
1100 : !> \brief perform a CDFT scf procedure in the given qs_env
1101 : !> \param qs_env the qs_environment where to perform the scf procedure
1102 : !> \param should_stop flag determining if calculation should stop
1103 : !> \par History
1104 : !> 12.2015 Created
1105 : !> \author Nico Holmberg
1106 : ! **************************************************************************************************
1107 652 : SUBROUTINE cdft_scf(qs_env, should_stop)
1108 : TYPE(qs_environment_type), POINTER :: qs_env
1109 : LOGICAL, INTENT(OUT) :: should_stop
1110 :
1111 : CHARACTER(len=*), PARAMETER :: routineN = 'cdft_scf'
1112 :
1113 : INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1114 : output_unit, tsteps
1115 : LOGICAL :: cdft_loop_converged, converged, &
1116 : exit_cdft_loop, first_iteration, &
1117 : my_uocc, uniform_occupation
1118 326 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_occupations
1119 : TYPE(cdft_control_type), POINTER :: cdft_control
1120 : TYPE(cp_logger_type), POINTER :: logger
1121 326 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1122 : TYPE(dft_control_type), POINTER :: dft_control
1123 326 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1124 : TYPE(pw_env_type), POINTER :: pw_env
1125 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1126 : TYPE(qs_energy_type), POINTER :: energy
1127 : TYPE(qs_ks_env_type), POINTER :: ks_env
1128 : TYPE(qs_rho_type), POINTER :: rho
1129 : TYPE(qs_scf_env_type), POINTER :: scf_env
1130 : TYPE(scf_control_type), POINTER :: scf_control
1131 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1132 :
1133 326 : NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1134 326 : dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1135 326 : input, scf_section, scf_control, mos, mo_occupations)
1136 652 : logger => cp_get_default_logger()
1137 :
1138 326 : CPASSERT(ASSOCIATED(qs_env))
1139 : CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1140 : dft_control=dft_control, scf_control=scf_control, &
1141 326 : ks_env=ks_env, input=input)
1142 :
1143 326 : CALL timeset(routineN//"_loop", handle)
1144 326 : dft_section => section_vals_get_subs_vals(input, "DFT")
1145 326 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1146 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1147 326 : extension=".scfLog")
1148 326 : first_iteration = .TRUE.
1149 :
1150 326 : cdft_control => dft_control%qs_control%cdft_control
1151 :
1152 326 : scf_env%outer_scf%iter_count = 0
1153 326 : cdft_control%total_steps = 0
1154 :
1155 : ! Write some info about the CDFT calculation
1156 326 : IF (output_unit > 0) THEN
1157 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1158 181 : "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1159 181 : CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1160 : END IF
1161 326 : IF (cdft_control%reuse_precond) THEN
1162 0 : reuse_precond = .FALSE.
1163 0 : cdft_control%nreused = 0
1164 : END IF
1165 512 : cdft_outer_loop: DO
1166 : ! Change outer_scf settings to OT settings
1167 512 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1168 : ! Solve electronic structure with fixed value of constraint
1169 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1170 512 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1171 : ! Decide whether to reuse the preconditioner on the next iteration
1172 512 : IF (cdft_control%reuse_precond) THEN
1173 : ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1174 : ! usually this means that the electronic structure has already converged to the correct state
1175 : ! but the constraint optimizer keeps jumping over the optimal solution
1176 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1177 0 : .AND. cdft_control%total_steps /= 1) &
1178 0 : cdft_control%nreused = cdft_control%nreused - 1
1179 : ! SCF converged in less than precond_freq steps
1180 : IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count <= cdft_control%precond_freq .AND. &
1181 0 : cdft_control%total_steps /= 1 .AND. cdft_control%nreused < cdft_control%max_reuse) THEN
1182 0 : reuse_precond = .TRUE.
1183 0 : cdft_control%nreused = cdft_control%nreused + 1
1184 : ELSE
1185 0 : reuse_precond = .FALSE.
1186 0 : cdft_control%nreused = 0
1187 : END IF
1188 : END IF
1189 : ! Update history purging counters
1190 512 : IF (first_iteration .AND. cdft_control%purge_history) THEN
1191 0 : cdft_control%istep = cdft_control%istep + 1
1192 0 : IF (scf_env%outer_scf%iter_count > 1) THEN
1193 0 : cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1194 0 : IF (cdft_control%nbad_conv >= cdft_control%purge_freq .AND. &
1195 : cdft_control%istep >= cdft_control%purge_offset) THEN
1196 0 : cdft_control%nbad_conv = 0
1197 0 : cdft_control%istep = 0
1198 0 : cdft_control%should_purge = .TRUE.
1199 : END IF
1200 : END IF
1201 : END IF
1202 512 : first_iteration = .FALSE.
1203 : ! Change outer_scf settings to CDFT settings
1204 512 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1205 : CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1206 512 : cdft_loop_converged, exit_cdft_loop)
1207 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1208 : energy, cdft_control%total_steps, &
1209 512 : should_stop, cdft_loop_converged, cdft_loop=.TRUE.)
1210 512 : IF (exit_cdft_loop) EXIT cdft_outer_loop
1211 : ! Check if the inverse Jacobian needs to be calculated
1212 186 : CALL qs_calculate_inverse_jacobian(qs_env)
1213 : ! Check if a line search should be performed to find an optimal step size for the optimizer
1214 186 : CALL qs_cdft_line_search(qs_env)
1215 : ! Optimize constraint
1216 186 : CALL outer_loop_optimize(scf_env, scf_control)
1217 186 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1218 512 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1219 : END DO cdft_outer_loop
1220 :
1221 326 : cdft_control%ienergy = cdft_control%ienergy + 1
1222 :
1223 : ! Store needed arrays for ET coupling calculation
1224 326 : IF (cdft_control%do_et) THEN
1225 176 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1226 176 : nvar = SIZE(cdft_control%target)
1227 : ! Matrix representation of weight function
1228 708 : ALLOCATE (cdft_control%wmat(nvar))
1229 356 : DO ivar = 1, nvar
1230 180 : CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1231 : CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1232 180 : name="ET_RESTRAINT_MATRIX")
1233 180 : CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1234 : CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1235 : hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1236 : calculate_forces=.FALSE., &
1237 356 : gapw=dft_control%qs_control%gapw)
1238 : END DO
1239 : ! Overlap matrix
1240 176 : CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1241 : CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1242 176 : name="OVERLAP")
1243 : ! Molecular orbital coefficients
1244 176 : NULLIFY (cdft_control%mo_coeff)
1245 880 : ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1246 528 : DO ispin = 1, dft_control%nspins
1247 : CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1248 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1249 352 : name="MO_COEFF_A"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1250 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1251 528 : cdft_control%mo_coeff(ispin))
1252 : END DO
1253 : ! Density matrix
1254 176 : IF (cdft_control%calculate_metric) THEN
1255 24 : CALL get_qs_env(qs_env, rho=rho)
1256 24 : CALL qs_rho_get(rho, rho_ao=rho_ao)
1257 120 : ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1258 72 : DO ispin = 1, dft_control%nspins
1259 48 : NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1260 48 : CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1261 : CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1262 72 : name="DENSITY MATRIX")
1263 : END DO
1264 : END IF
1265 : ! Copy occupation numbers if non-uniform occupation
1266 176 : uniform_occupation = .TRUE.
1267 528 : DO ispin = 1, dft_control%nspins
1268 352 : CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1269 584 : uniform_occupation = uniform_occupation .AND. my_uocc
1270 : END DO
1271 176 : IF (.NOT. uniform_occupation) THEN
1272 140 : ALLOCATE (cdft_control%occupations(dft_control%nspins))
1273 84 : DO ispin = 1, dft_control%nspins
1274 : CALL get_mo_set(mo_set=mos(ispin), &
1275 : nmo=nmo, &
1276 56 : occupation_numbers=mo_occupations)
1277 168 : ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1278 588 : cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1279 : END DO
1280 : END IF
1281 : END IF
1282 :
1283 : ! Deallocate constraint storage if forces are not needed
1284 : ! In case of a simulation with multiple force_evals,
1285 : ! deallocate only if weight function should not be copied to different force_evals
1286 326 : IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1287 148 : CALL get_qs_env(qs_env, pw_env=pw_env)
1288 148 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1289 308 : DO iatom = 1, SIZE(cdft_control%group)
1290 160 : CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1291 308 : DEALLOCATE (cdft_control%group(iatom)%weight)
1292 : END DO
1293 148 : IF (cdft_control%atomic_charges) THEN
1294 256 : DO iatom = 1, cdft_control%natoms
1295 256 : CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1296 : END DO
1297 84 : DEALLOCATE (cdft_control%charge)
1298 : END IF
1299 148 : IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1300 : cdft_control%becke_control%cavity_confine) THEN
1301 120 : IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1302 110 : CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1303 : ELSE
1304 10 : DEALLOCATE (cdft_control%becke_control%cavity_mat)
1305 : END IF
1306 28 : ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1307 20 : IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1308 0 : CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1309 : END IF
1310 : END IF
1311 148 : IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1312 148 : cdft_control%need_pot = .TRUE.
1313 148 : cdft_control%external_control = .FALSE.
1314 : END IF
1315 :
1316 326 : CALL timestop(handle)
1317 :
1318 326 : END SUBROUTINE cdft_scf
1319 :
1320 : ! **************************************************************************************************
1321 : !> \brief perform cleanup operations for cdft_control
1322 : !> \param cdft_control container for the external CDFT SCF loop variables
1323 : !> \par History
1324 : !> 12.2015 created [Nico Holmberg]
1325 : !> \author Nico Holmberg
1326 : ! **************************************************************************************************
1327 326 : SUBROUTINE cdft_control_cleanup(cdft_control)
1328 : TYPE(cdft_control_type), POINTER :: cdft_control
1329 :
1330 326 : IF (ASSOCIATED(cdft_control%constraint%variables)) &
1331 326 : DEALLOCATE (cdft_control%constraint%variables)
1332 326 : IF (ASSOCIATED(cdft_control%constraint%count)) &
1333 326 : DEALLOCATE (cdft_control%constraint%count)
1334 326 : IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1335 326 : DEALLOCATE (cdft_control%constraint%gradient)
1336 326 : IF (ASSOCIATED(cdft_control%constraint%energy)) &
1337 326 : DEALLOCATE (cdft_control%constraint%energy)
1338 326 : IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1339 : cdft_control%constraint%deallocate_jacobian) &
1340 4 : DEALLOCATE (cdft_control%constraint%inv_jacobian)
1341 :
1342 326 : END SUBROUTINE cdft_control_cleanup
1343 :
1344 : ! **************************************************************************************************
1345 : !> \brief Calculates the finite difference inverse Jacobian
1346 : !> \param qs_env the qs_environment_type where to compute the Jacobian
1347 : !> \par History
1348 : !> 01.2017 created [Nico Holmberg]
1349 : ! **************************************************************************************************
1350 186 : SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1351 : TYPE(qs_environment_type), POINTER :: qs_env
1352 :
1353 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_calculate_inverse_jacobian'
1354 :
1355 : CHARACTER(len=default_path_length) :: project_name
1356 : INTEGER :: counter, handle, i, ispin, iter_count, &
1357 : iwork, j, max_scf, nspins, nsteps, &
1358 : nvar, nwork, output_unit, pwork, &
1359 : tsteps, twork
1360 : LOGICAL :: converged, explicit_jacobian, &
1361 : should_build, should_stop, &
1362 : use_md_history
1363 : REAL(KIND=dp) :: inv_error, step_size
1364 186 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1365 186 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1366 186 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1367 186 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1368 : TYPE(cdft_control_type), POINTER :: cdft_control
1369 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1370 186 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1371 186 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1372 : TYPE(dft_control_type), POINTER :: dft_control
1373 186 : TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1374 186 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1375 : TYPE(mp_para_env_type), POINTER :: para_env
1376 : TYPE(qs_energy_type), POINTER :: energy_qs
1377 : TYPE(qs_ks_env_type), POINTER :: ks_env
1378 : TYPE(qs_rho_type), POINTER :: rho
1379 : TYPE(qs_scf_env_type), POINTER :: scf_env
1380 : TYPE(scf_control_type), POINTER :: scf_control
1381 :
1382 186 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1383 186 : ks_env, scf_env, scf_control, dft_control, cdft_control, &
1384 186 : inv_jacobian, para_env, tmp_logger, energy_qs)
1385 372 : logger => cp_get_default_logger()
1386 :
1387 186 : CPASSERT(ASSOCIATED(qs_env))
1388 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1389 : scf_control=scf_control, mos=mos, rho=rho, &
1390 : dft_control=dft_control, &
1391 186 : para_env=para_env, energy=energy_qs)
1392 186 : explicit_jacobian = .FALSE.
1393 186 : should_build = .FALSE.
1394 186 : use_md_history = .FALSE.
1395 186 : iter_count = scf_env%outer_scf%iter_count
1396 : ! Quick exit if optimizer does not require Jacobian
1397 186 : IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1398 : ! Check if Jacobian should be calculated and initialize
1399 118 : CALL timeset(routineN, handle)
1400 118 : CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1401 118 : IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1402 : ! Restart from previously calculated inverse Jacobian
1403 6 : should_build = .FALSE.
1404 6 : CALL restart_inverse_jacobian(qs_env)
1405 : END IF
1406 118 : IF (should_build) THEN
1407 78 : scf_env%outer_scf%deallocate_jacobian = .FALSE.
1408 : ! Actually need to (re)build the Jacobian
1409 78 : IF (explicit_jacobian) THEN
1410 : ! Build Jacobian with finite differences
1411 62 : cdft_control => dft_control%qs_control%cdft_control
1412 62 : IF (.NOT. ASSOCIATED(cdft_control)) &
1413 : CALL cp_abort(__LOCATION__, &
1414 : "Optimizers that need the explicit Jacobian can"// &
1415 0 : " only be used together with a valid CDFT constraint.")
1416 : ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1417 62 : project_name = logger%iter_info%project_name
1418 62 : CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1419 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1420 62 : nspins = dft_control%nspins
1421 310 : ALLOCATE (mos_stashed(nspins))
1422 186 : DO ispin = 1, nspins
1423 186 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1424 : END DO
1425 62 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1426 62 : p_rmpv => rho_ao_kp(:, 1)
1427 : ! Allocate work
1428 62 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1429 62 : max_scf = scf_control%outer_scf%max_scf + 1
1430 248 : ALLOCATE (gradient(nvar, max_scf))
1431 1310 : gradient = scf_env%outer_scf%gradient
1432 186 : ALLOCATE (energy(max_scf))
1433 594 : energy = scf_env%outer_scf%energy
1434 248 : ALLOCATE (jacobian(nvar, nvar))
1435 282 : jacobian = 0.0_dp
1436 62 : nsteps = cdft_control%total_steps
1437 : ! Setup finite difference scheme
1438 62 : CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1439 62 : twork = pwork - nwork
1440 148 : DO i = 1, nvar
1441 282 : jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1442 : END DO
1443 : ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1444 62 : CALL cp_add_default_logger(tmp_logger)
1445 148 : DO i = 1, nvar
1446 86 : IF (output_unit > 0) THEN
1447 43 : WRITE (output_unit, FMT="(A)") " "
1448 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1449 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1450 43 : " ### Constraint ", i, " of ", nvar, " ###"
1451 43 : WRITE (output_unit, FMT="(A)") " #####################################"
1452 : END IF
1453 86 : counter = 0
1454 332 : DO iwork = nwork, pwork
1455 184 : IF (iwork == 0) CYCLE
1456 98 : counter = counter + 1
1457 98 : IF (output_unit > 0) THEN
1458 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1459 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1460 49 : " ### Energy evaluation ", counter, " of ", twork, " ###"
1461 49 : WRITE (output_unit, FMT="(A)") " #####################################"
1462 : END IF
1463 98 : IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1464 90 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1465 : ELSE
1466 8 : step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1467 : END IF
1468 244 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1469 : scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1470 98 : step_multiplier(iwork)*step_size
1471 98 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1472 98 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1473 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1474 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1475 98 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1476 98 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1477 : ! Update (iter_count + 1) element of gradient and print constraint info
1478 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1479 98 : CALL outer_loop_gradient(qs_env, scf_env)
1480 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1481 : energy_qs, cdft_control%total_steps, &
1482 98 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1483 98 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1484 : ! Update Jacobian
1485 244 : DO j = 1, nvar
1486 244 : jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1487 : END DO
1488 : ! Reset everything to last converged state
1489 244 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1490 2026 : scf_env%outer_scf%gradient = gradient
1491 878 : scf_env%outer_scf%energy = energy
1492 98 : cdft_control%total_steps = nsteps
1493 294 : DO ispin = 1, nspins
1494 196 : CALL deallocate_mo_set(mos(ispin))
1495 196 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1496 : CALL calculate_density_matrix(mos(ispin), &
1497 294 : p_rmpv(ispin)%matrix)
1498 : END DO
1499 98 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1500 368 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1501 : END DO
1502 : END DO
1503 62 : CALL cp_rm_default_logger()
1504 62 : CALL cp_logger_release(tmp_logger)
1505 : ! Finalize and invert Jacobian
1506 148 : DO j = 1, nvar
1507 282 : DO i = 1, nvar
1508 220 : jacobian(i, j) = jacobian(i, j)/dh(j)
1509 : END DO
1510 : END DO
1511 62 : IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1512 102 : ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1513 62 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1514 62 : CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1515 62 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1516 : ! Release temporary storage
1517 186 : DO ispin = 1, nspins
1518 186 : CALL deallocate_mo_set(mos_stashed(ispin))
1519 : END DO
1520 62 : DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1521 186 : IF (output_unit > 0) THEN
1522 : WRITE (output_unit, FMT="(/,A)") &
1523 31 : " ================================== JACOBIAN CALCULATED =================================="
1524 31 : CALL close_file(unit_number=output_unit)
1525 : END IF
1526 : ELSE
1527 : ! Build a strictly diagonal Jacobian from history and invert it
1528 16 : CALL build_diagonal_jacobian(qs_env, used_history)
1529 : END IF
1530 : END IF
1531 118 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1532 : ! Write restart file for inverse Jacobian
1533 55 : CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1534 : END IF
1535 : ! Update counter
1536 118 : scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1537 118 : CALL timestop(handle)
1538 :
1539 372 : END SUBROUTINE qs_calculate_inverse_jacobian
1540 :
1541 : ! **************************************************************************************************
1542 : !> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1543 : !> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1544 : !> variables.
1545 : !> \param qs_env the qs_environment_type where to perform the line search
1546 : !> \par History
1547 : !> 02.2017 created [Nico Holmberg]
1548 : ! **************************************************************************************************
1549 186 : SUBROUTINE qs_cdft_line_search(qs_env)
1550 : TYPE(qs_environment_type), POINTER :: qs_env
1551 :
1552 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_cdft_line_search'
1553 :
1554 : CHARACTER(len=default_path_length) :: project_name
1555 : INTEGER :: handle, i, ispin, iter_count, &
1556 : max_linesearch, max_scf, nspins, &
1557 : nsteps, nvar, output_unit, tsteps
1558 : LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1559 : reached_maxls, should_exit, should_stop, sign_changed
1560 186 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1561 : REAL(KIND=dp) :: alpha, alpha_ls, factor, norm_ls
1562 186 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy
1563 186 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1564 : REAL(KIND=dp), EXTERNAL :: dnrm2
1565 : TYPE(cdft_control_type), POINTER :: cdft_control
1566 : TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1567 186 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1568 186 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1569 : TYPE(dft_control_type), POINTER :: dft_control
1570 186 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1571 : TYPE(mp_para_env_type), POINTER :: para_env
1572 : TYPE(qs_energy_type), POINTER :: energy_qs
1573 : TYPE(qs_ks_env_type), POINTER :: ks_env
1574 : TYPE(qs_rho_type), POINTER :: rho
1575 : TYPE(qs_scf_env_type), POINTER :: scf_env
1576 : TYPE(scf_control_type), POINTER :: scf_control
1577 :
1578 186 : CALL timeset(routineN, handle)
1579 :
1580 186 : NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1581 186 : ks_env, scf_env, scf_control, dft_control, &
1582 186 : cdft_control, inv_jacobian, para_env, &
1583 186 : tmp_logger, energy_qs)
1584 186 : logger => cp_get_default_logger()
1585 :
1586 186 : CPASSERT(ASSOCIATED(qs_env))
1587 : CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1588 : scf_control=scf_control, mos=mos, rho=rho, &
1589 : dft_control=dft_control, &
1590 186 : para_env=para_env, energy=energy_qs)
1591 186 : do_linesearch = .FALSE.
1592 186 : SELECT CASE (scf_control%outer_scf%optimizer)
1593 : CASE DEFAULT
1594 : do_linesearch = .FALSE.
1595 : CASE (outer_scf_optimizer_newton_ls)
1596 24 : do_linesearch = .TRUE.
1597 : CASE (outer_scf_optimizer_broyden)
1598 186 : SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1599 : CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1600 0 : do_linesearch = .FALSE.
1601 : CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1602 0 : cdft_control => dft_control%qs_control%cdft_control
1603 0 : IF (.NOT. ASSOCIATED(cdft_control)) &
1604 : CALL cp_abort(__LOCATION__, &
1605 : "Optimizers that perform a line search can"// &
1606 0 : " only be used together with a valid CDFT constraint")
1607 0 : IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1608 24 : do_linesearch = .TRUE.
1609 : END SELECT
1610 : END SELECT
1611 : IF (do_linesearch) THEN
1612 8 : BLOCK
1613 8 : TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1614 8 : cdft_control => dft_control%qs_control%cdft_control
1615 8 : IF (.NOT. ASSOCIATED(cdft_control)) &
1616 : CALL cp_abort(__LOCATION__, &
1617 : "Optimizers that perform a line search can"// &
1618 0 : " only be used together with a valid CDFT constraint")
1619 8 : CPASSERT(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1620 8 : CPASSERT(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1621 8 : alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1622 8 : iter_count = scf_env%outer_scf%iter_count
1623 : ! Redirect output from line search procedure to a new file by creating a temporary logger
1624 8 : project_name = logger%iter_info%project_name
1625 8 : CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1626 : ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1627 8 : nspins = dft_control%nspins
1628 40 : ALLOCATE (mos_stashed(nspins))
1629 24 : DO ispin = 1, nspins
1630 24 : CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1631 : END DO
1632 8 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1633 8 : p_rmpv => rho_ao_kp(:, 1)
1634 8 : nsteps = cdft_control%total_steps
1635 : ! Allocate work
1636 8 : nvar = SIZE(scf_env%outer_scf%variables, 1)
1637 8 : max_scf = scf_control%outer_scf%max_scf + 1
1638 8 : max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1639 8 : continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1640 8 : factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1641 8 : continue_ls_exit = .FALSE.
1642 8 : found_solution = .FALSE.
1643 32 : ALLOCATE (gradient(nvar, max_scf))
1644 104 : gradient = scf_env%outer_scf%gradient
1645 24 : ALLOCATE (energy(max_scf))
1646 56 : energy = scf_env%outer_scf%energy
1647 8 : reached_maxls = .FALSE.
1648 : ! Broyden optimizers: perform update of inv_jacobian if necessary
1649 8 : IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1650 0 : CALL outer_loop_optimize(scf_env, scf_control)
1651 : ! Reset the variables and prevent a reupdate of inv_jacobian
1652 0 : scf_env%outer_scf%variables(:, iter_count + 1) = 0
1653 0 : scf_control%outer_scf%cdft_opt_control%broyden_update = .FALSE.
1654 : END IF
1655 : ! Print some info
1656 8 : IF (output_unit > 0) THEN
1657 : WRITE (output_unit, FMT="(/,A)") &
1658 4 : " ================================== LINE SEARCH STARTED =================================="
1659 : WRITE (output_unit, FMT="(A,I5,A)") &
1660 4 : " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1661 4 : IF (continue_ls) THEN
1662 : WRITE (output_unit, FMT="(A)") &
1663 2 : " Line search continues until best step size is found or max steps are reached"
1664 : END IF
1665 : WRITE (output_unit, '(/,A,F5.3)') &
1666 4 : " Initial step size: ", alpha
1667 : WRITE (output_unit, '(/,A,F5.3)') &
1668 4 : " Step size update factor: ", factor
1669 : WRITE (output_unit, '(/,A,I10,A,I10)') &
1670 4 : " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1671 : END IF
1672 : ! Perform backtracking line search
1673 8 : CALL cp_add_default_logger(tmp_logger)
1674 16 : DO i = 1, max_linesearch
1675 16 : IF (output_unit > 0) THEN
1676 8 : WRITE (output_unit, FMT="(A)") " "
1677 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1678 : WRITE (output_unit, '(A,I10,A)') &
1679 8 : " ### Line search step: ", i, " ###"
1680 8 : WRITE (output_unit, FMT="(A)") " #####################################"
1681 : END IF
1682 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1683 : ! Newton update of CDFT variables with a step size of alpha
1684 : scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1685 144 : MATMUL(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1686 : ! With updated CDFT variables, perform SCF
1687 16 : CALL outer_loop_update_qs_env(qs_env, scf_env)
1688 16 : CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
1689 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1690 : CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1691 16 : converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1692 16 : CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1693 : ! Update (iter_count + 1) element of gradient and print constraint info
1694 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1695 16 : CALL outer_loop_gradient(qs_env, scf_env)
1696 : CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1697 : energy_qs, cdft_control%total_steps, &
1698 16 : should_stop=.FALSE., outer_loop_converged=.FALSE., cdft_loop=.FALSE.)
1699 16 : scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1700 : ! Store sign of initial gradient for each variable for continue_ls
1701 16 : IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1702 12 : ALLOCATE (positive_sign(nvar))
1703 8 : DO ispin = 1, nvar
1704 8 : positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp
1705 : END DO
1706 : END IF
1707 : ! Check if the L2 norm of the gradient decreased
1708 16 : inv_jacobian => scf_env%outer_scf%inv_jacobian
1709 16 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) < &
1710 : dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1711 : ! Optimal step size found
1712 14 : IF (.NOT. continue_ls) THEN
1713 : should_exit = .TRUE.
1714 : ELSE
1715 : ! But line search continues for at least one more iteration in an attempt to find a better solution
1716 : ! if max number of steps is not exceeded
1717 10 : IF (found_solution) THEN
1718 : ! Check if the norm also decreased w.r.t. to previously found solution
1719 6 : IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) > norm_ls) THEN
1720 : ! Norm increased => accept previous solution and exit
1721 : continue_ls_exit = .TRUE.
1722 : END IF
1723 : END IF
1724 : ! Store current state and the value of alpha
1725 10 : IF (.NOT. continue_ls_exit) THEN
1726 10 : should_exit = .FALSE.
1727 10 : alpha_ls = alpha
1728 10 : found_solution = .TRUE.
1729 10 : norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1730 : ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1731 : ! In this case we should exit because further line search steps will just increase the norm
1732 10 : sign_changed = .TRUE.
1733 20 : DO ispin = 1, nvar
1734 : sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1735 28 : scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp)
1736 : END DO
1737 10 : IF (.NOT. ALLOCATED(mos_ls)) THEN
1738 16 : ALLOCATE (mos_ls(nspins))
1739 : ELSE
1740 18 : DO ispin = 1, nspins
1741 18 : CALL deallocate_mo_set(mos_ls(ispin))
1742 : END DO
1743 : END IF
1744 30 : DO ispin = 1, nspins
1745 30 : CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1746 : END DO
1747 10 : alpha = alpha*factor
1748 : ! Exit on last iteration
1749 10 : IF (i == max_linesearch) continue_ls_exit = .TRUE.
1750 : ! Exit if constraint target is satisfied to requested tolerance
1751 30 : IF (SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) < &
1752 : scf_control%outer_scf%eps_scf) &
1753 2 : continue_ls_exit = .TRUE.
1754 : ! Exit if line search jumped over the optimal step length
1755 10 : IF (sign_changed) continue_ls_exit = .TRUE.
1756 : END IF
1757 : END IF
1758 : ELSE
1759 : ! Gradient increased => alpha is too large (if the gradient function is smooth)
1760 2 : should_exit = .FALSE.
1761 : ! Update alpha using Armijo's scheme
1762 2 : alpha = alpha*factor
1763 : END IF
1764 16 : IF (continue_ls_exit) THEN
1765 : ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1766 4 : alpha = alpha_ls
1767 12 : DO ispin = 1, nspins
1768 8 : CALL deallocate_mo_set(mos(ispin))
1769 8 : CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1770 : CALL calculate_density_matrix(mos(ispin), &
1771 8 : p_rmpv(ispin)%matrix)
1772 12 : CALL deallocate_mo_set(mos_ls(ispin))
1773 : END DO
1774 4 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1775 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1776 4 : DEALLOCATE (mos_ls)
1777 : should_exit = .TRUE.
1778 : END IF
1779 : ! Reached max steps and SCF converged: continue with last iterated step size
1780 12 : IF (.NOT. should_exit .AND. &
1781 : (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1782 0 : should_exit = .TRUE.
1783 0 : reached_maxls = .TRUE.
1784 0 : alpha = alpha*(1.0_dp/factor)
1785 : END IF
1786 : ! Reset outer SCF environment to last converged state
1787 32 : scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1788 208 : scf_env%outer_scf%gradient = gradient
1789 112 : scf_env%outer_scf%energy = energy
1790 : ! Exit line search if a suitable step size was found
1791 16 : IF (should_exit) EXIT
1792 : ! Reset the electronic structure
1793 8 : cdft_control%total_steps = nsteps
1794 24 : DO ispin = 1, nspins
1795 16 : CALL deallocate_mo_set(mos(ispin))
1796 16 : CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1797 : CALL calculate_density_matrix(mos(ispin), &
1798 24 : p_rmpv(ispin)%matrix)
1799 : END DO
1800 8 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1801 24 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1802 : END DO
1803 8 : scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1804 8 : IF (.NOT. should_exit) THEN
1805 : CALL cp_warn(__LOCATION__, &
1806 0 : "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1807 0 : scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1808 : END IF
1809 8 : IF (reached_maxls) &
1810 : CALL cp_warn(__LOCATION__, &
1811 0 : "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1812 8 : CALL cp_rm_default_logger()
1813 8 : CALL cp_logger_release(tmp_logger)
1814 : ! Release temporary storage
1815 24 : DO ispin = 1, nspins
1816 24 : CALL deallocate_mo_set(mos_stashed(ispin))
1817 : END DO
1818 8 : DEALLOCATE (mos_stashed, gradient, energy)
1819 8 : IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1820 20 : IF (output_unit > 0) THEN
1821 : WRITE (output_unit, FMT="(/,A)") &
1822 4 : " ================================== LINE SEARCH COMPLETE =================================="
1823 4 : CALL close_file(unit_number=output_unit)
1824 : END IF
1825 : END BLOCK
1826 : END IF
1827 :
1828 186 : CALL timestop(handle)
1829 :
1830 186 : END SUBROUTINE qs_cdft_line_search
1831 :
1832 16 : END MODULE qs_scf
|
