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qs_scf.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for the Quickstep SCF run.
10!> \par History
11!> - Joost VandeVondele (02.2002)
12!> added code for: incremental (pab and gvg) update
13!> initialisation (init_cube, l_info)
14!> - Joost VandeVondele (02.2002)
15!> called the poisson code of the classical part
16!> this takes into account the spherical cutoff and allows for
17!> isolated systems
18!> - Joost VandeVondele (02.2002)
19!> added multiple grid feature
20!> changed to spherical cutoff consistently (?)
21!> therefore removed the gradient correct functionals
22!> - updated with the new QS data structures (10.04.02,MK)
23!> - copy_matrix replaced by transfer_matrix (11.04.02,MK)
24!> - nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
25!> - set_mo_occupation for smearing of the MO occupation numbers
26!> (17.04.02,MK)
27!> - MO level shifting added (22.04.02,MK)
28!> - Usage of TYPE mo_set_p_type
29!> - Joost VandeVondele (05.2002)
30!> added cholesky based diagonalisation
31!> - 05.2002 added pao method [fawzi]
32!> - parallel FFT (JGH 22.05.2002)
33!> - 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
34!> - started to include more LSD (01.2003,Joost VandeVondele)
35!> - 02.2003 scf_env [fawzi]
36!> - got rid of nrebuild (01.2004, Joost VandeVondele)
37!> - 10.2004 removed pao [fawzi]
38!> - 03.2006 large cleaning action [Joost VandeVondele]
39!> - High-spin ROKS added (05.04.06,MK)
40!> - Mandes (10.2013)
41!> intermediate energy communication with external communicator added
42!> - kpoints (08.2014, JGH)
43!> - unified k-point and gamma-point code (2014.11) [Ole Schuett]
44!> - added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]
45!> \author Matthias Krack (30.04.2001)
46! **************************************************************************************************
47MODULE qs_scf
48 USE atomic_kind_types, ONLY: atomic_kind_type
49 USE cp_control_types, ONLY: dft_control_type
50 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
51 dbcsr_deallocate_matrix_set
52 USE cp_files, ONLY: close_file
53 USE cp_fm_types, ONLY: cp_fm_create,&
54 cp_fm_release,&
55 cp_fm_to_fm,&
56 cp_fm_type
57 USE cp_log_handling, ONLY: cp_add_default_logger,&
58 cp_get_default_logger,&
59 cp_logger_release,&
60 cp_logger_type,&
61 cp_rm_default_logger,&
62 cp_to_string
63 USE cp_output_handling, ONLY: cp_add_iter_level,&
64 cp_iterate,&
65 cp_p_file,&
66 cp_print_key_should_output,&
67 cp_print_key_unit_nr,&
68 cp_rm_iter_level
69 USE cp_result_methods, ONLY: get_results,&
70 test_for_result
71 USE cp_result_types, ONLY: cp_result_type
72 USE dbcsr_api, ONLY: dbcsr_copy,&
73 dbcsr_deallocate_matrix,&
74 dbcsr_get_info,&
75 dbcsr_init_p,&
76 dbcsr_p_type,&
77 dbcsr_set,&
78 dbcsr_type
79 USE ec_env_types, ONLY: energy_correction_type
80 USE input_constants, ONLY: &
81 broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
82 broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
83 cdft2ot, history_guess, ot2cdft, ot_precond_full_all, ot_precond_full_single, &
84 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
85 outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, outer_scf_optimizer_broyden, &
86 outer_scf_optimizer_newton_ls
87 USE input_section_types, ONLY: section_vals_get_subs_vals,&
88 section_vals_type
89 USE kinds, ONLY: default_path_length,&
90 default_string_length,&
91 dp
92 USE kpoint_io, ONLY: write_kpoints_restart
93 USE kpoint_types, ONLY: kpoint_type
94 USE machine, ONLY: m_flush,&
95 m_walltime
96 USE mathlib, ONLY: invert_matrix
97 USE message_passing, ONLY: mp_comm_type,&
98 mp_para_env_type
99 USE particle_types, ONLY: particle_type
100 USE preconditioner, ONLY: prepare_preconditioner,&
101 restart_preconditioner
102 USE pw_env_types, ONLY: pw_env_get,&
103 pw_env_type
104 USE pw_pool_types, ONLY: pw_pool_type
105 USE qs_block_davidson_types, ONLY: block_davidson_deallocate
106 USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
107 create_tmp_logger,&
108 initialize_inverse_jacobian,&
109 prepare_jacobian_stencil,&
110 print_inverse_jacobian,&
111 restart_inverse_jacobian
112 USE qs_cdft_types, ONLY: cdft_control_type
113 USE qs_charges_types, ONLY: qs_charges_type
114 USE qs_density_matrices, ONLY: calculate_density_matrix
115 USE qs_density_mixing_types, ONLY: gspace_mixing_nr
116 USE qs_diis, ONLY: qs_diis_b_clear,&
117 qs_diis_b_clear_kp,&
118 qs_diis_b_create,&
119 qs_diis_b_create_kp
120 USE qs_energy_types, ONLY: qs_energy_type
121 USE qs_environment_types, ONLY: get_qs_env,&
122 qs_environment_type,&
123 set_qs_env
124 USE qs_integrate_potential, ONLY: integrate_v_rspace
125 USE qs_kind_types, ONLY: qs_kind_type
126 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
127 USE qs_ks_types, ONLY: qs_ks_did_change,&
128 qs_ks_env_type
129 USE qs_mo_io, ONLY: write_mo_set_to_restart
130 USE qs_mo_methods, ONLY: make_basis_simple,&
131 make_basis_sm
132 USE qs_mo_occupation, ONLY: set_mo_occupation
133 USE qs_mo_types, ONLY: deallocate_mo_set,&
134 duplicate_mo_set,&
135 get_mo_set,&
136 mo_set_type,&
137 reassign_allocated_mos
138 USE qs_ot, ONLY: qs_ot_new_preconditioner
139 USE qs_ot_scf, ONLY: ot_scf_init,&
140 ot_scf_read_input
141 USE qs_outer_scf, ONLY: outer_loop_gradient,&
142 outer_loop_optimize,&
143 outer_loop_purge_history,&
144 outer_loop_switch,&
145 outer_loop_update_qs_env
146 USE qs_rho_methods, ONLY: qs_rho_update_rho
147 USE qs_rho_types, ONLY: qs_rho_get,&
148 qs_rho_type
149 USE qs_scf_initialization, ONLY: qs_scf_env_initialize
150 USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
151 qs_scf_check_outer_exit,&
152 qs_scf_density_mixing,&
153 qs_scf_inner_finalize,&
154 qs_scf_new_mos,&
155 qs_scf_new_mos_kp,&
156 qs_scf_rho_update,&
157 qs_scf_set_loop_flags
158 USE qs_scf_output, ONLY: qs_scf_cdft_info,&
159 qs_scf_cdft_initial_info,&
160 qs_scf_loop_info,&
161 qs_scf_loop_print,&
162 qs_scf_outer_loop_info,&
163 qs_scf_write_mos
164 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
165 USE qs_scf_types, ONLY: block_davidson_diag_method_nr,&
166 block_krylov_diag_method_nr,&
167 filter_matrix_diag_method_nr,&
168 general_diag_method_nr,&
169 ot_diag_method_nr,&
170 ot_method_nr,&
171 qs_scf_env_type,&
172 special_diag_method_nr
173 USE qs_wf_history_methods, ONLY: wfi_purge_history,&
174 wfi_update
175 USE scf_control_types, ONLY: scf_control_type
176#include "./base/base_uses.f90"
177
178 IMPLICIT NONE
179
180 PRIVATE
181
182 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
183 LOGICAL, PRIVATE :: reuse_precond = .false.
184 LOGICAL, PRIVATE :: used_history = .false.
185
186 PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf
187
188CONTAINS
189
190! **************************************************************************************************
191!> \brief perform an scf procedure in the given qs_env
192!> \param qs_env the qs_environment where to perform the scf procedure
193!> \param has_converged ...
194!> \param total_scf_steps ...
195!> \par History
196!> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
197!> \author fawzi
198!> \note
199! **************************************************************************************************
200 SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
201 TYPE(qs_environment_type), POINTER :: qs_env
202 LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
203 INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
204
205 INTEGER :: ihistory, max_scf_tmp, tsteps
206 LOGICAL :: converged, outer_scf_loop, should_stop
207 LOGICAL, SAVE :: first_step_flag = .true.
208 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
209 TYPE(cp_logger_type), POINTER :: logger
210 TYPE(dft_control_type), POINTER :: dft_control
211 TYPE(qs_scf_env_type), POINTER :: scf_env
212 TYPE(scf_control_type), POINTER :: scf_control
213 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
214
215 NULLIFY (scf_env)
216 logger => cp_get_default_logger()
217 cpassert(ASSOCIATED(qs_env))
218 IF (PRESENT(has_converged)) THEN
219 has_converged = .false.
220 END IF
221 IF (PRESENT(total_scf_steps)) THEN
222 total_scf_steps = 0
223 END IF
224 CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
225 dft_control=dft_control, scf_control=scf_control)
226 IF (scf_control%max_scf > 0) THEN
227
228 dft_section => section_vals_get_subs_vals(input, "DFT")
229 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
230
231 IF (.NOT. ASSOCIATED(scf_env)) THEN
232 CALL qs_scf_env_initialize(qs_env, scf_env)
233 ! Moved here from qs_scf_env_initialize to be able to have more scf_env
234 CALL set_qs_env(qs_env, scf_env=scf_env)
235 ELSE
236 CALL qs_scf_env_initialize(qs_env, scf_env)
237 END IF
238
239 IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN
240 max_scf_tmp = scf_control%max_scf
241 scf_control%max_scf = 1
242 outer_scf_loop = scf_control%outer_scf%have_scf
243 scf_control%outer_scf%have_scf = .false.
244 END IF
245
246 IF (.NOT. dft_control%qs_control%cdft) THEN
247 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
248 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
249 ELSE
250 ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
251 CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
252 END IF
253
254 ! If SCF has not converged, then we should not start MP2
255 IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
256
257 ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
258 IF (scf_control%outer_scf%have_scf) THEN
259 ihistory = scf_env%outer_scf%iter_count
260 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
261 variable_history=variable_history)
262 ! We only store the latest two values
263 gradient_history(:, 1) = gradient_history(:, 2)
264 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
265 variable_history(:, 1) = variable_history(:, 2)
266 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
267 ! Reset flag
268 IF (used_history) used_history = .false.
269 ! Update a counter and check if the Jacobian should be deallocated
270 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
271 scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
272 IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) .GE. &
273 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
274 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
275 scf_env%outer_scf%deallocate_jacobian = .true.
276 END IF
277 END IF
278 ! *** add the converged wavefunction to the wavefunction history
279 IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
280 ((scf_control%density_guess .NE. history_guess) .OR. &
281 (.NOT. first_step_flag))) THEN
282 IF (.NOT. dft_control%qs_control%cdft) THEN
283 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
284 ELSE
285 IF (dft_control%qs_control%cdft_control%should_purge) THEN
286 CALL wfi_purge_history(qs_env)
287 CALL outer_loop_purge_history(qs_env)
288 dft_control%qs_control%cdft_control%should_purge = .false.
289 ELSE
290 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
291 END IF
292 END IF
293 ELSE IF ((scf_control%density_guess .EQ. history_guess) .AND. &
294 (first_step_flag)) THEN
295 scf_control%max_scf = max_scf_tmp
296 scf_control%outer_scf%have_scf = outer_scf_loop
297 first_step_flag = .false.
298 END IF
299
300 ! *** compute properties that depend on the converged wavefunction
301 IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
302
303 ! *** cleanup
304 CALL scf_env_cleanup(scf_env)
305 IF (dft_control%qs_control%cdft) &
306 CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
307
308 IF (PRESENT(has_converged)) THEN
309 has_converged = converged
310 END IF
311 IF (PRESENT(total_scf_steps)) THEN
312 total_scf_steps = tsteps
313 END IF
314
315 END IF
316
317 END SUBROUTINE scf
318
319! **************************************************************************************************
320!> \brief perform an scf loop
321!> \param scf_env the scf_env where to perform the scf procedure
322!> \param scf_control ...
323!> \param qs_env the qs_env, the scf_env lives in
324!> \param converged will be true / false if converged is reached
325!> \param should_stop ...
326!> \param total_scf_steps ...
327!> \par History
328!> long history, see cvs and qs_scf module history
329!> 02.2003 introduced scf_env [fawzi]
330!> 09.2005 Frozen density approximation [TdK]
331!> 06.2007 Check for SCF iteration count early [jgh]
332!> 10.2019 switch_surf_dip [SGh]
333!> \author Matthias Krack
334!> \note
335! **************************************************************************************************
336 SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
337
338 TYPE(qs_scf_env_type), POINTER :: scf_env
339 TYPE(scf_control_type), POINTER :: scf_control
340 TYPE(qs_environment_type), POINTER :: qs_env
341 LOGICAL, INTENT(OUT) :: converged, should_stop
342 INTEGER, INTENT(OUT) :: total_scf_steps
343
344 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_env_do_scf'
345
346 CHARACTER(LEN=default_string_length) :: description, name
347 INTEGER :: ext_master_id, handle, handle2, i_tmp, &
348 ic, ispin, iter_count, output_unit, &
349 scf_energy_message_tag, total_steps
350 LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, &
351 inner_loop_converged, just_energy, outer_loop_converged
352 REAL(kind=dp) :: t1, t2
353 REAL(kind=dp), DIMENSION(3) :: res_val_3
354 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
355 TYPE(cp_logger_type), POINTER :: logger
356 TYPE(cp_result_type), POINTER :: results
357 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
358 TYPE(dft_control_type), POINTER :: dft_control
359 TYPE(energy_correction_type), POINTER :: ec_env
360 TYPE(kpoint_type), POINTER :: kpoints
361 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
362 TYPE(mp_comm_type) :: external_comm
363 TYPE(mp_para_env_type), POINTER :: para_env
364 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
365 TYPE(pw_env_type), POINTER :: pw_env
366 TYPE(qs_charges_type), POINTER :: qs_charges
367 TYPE(qs_energy_type), POINTER :: energy
368 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
369 TYPE(qs_ks_env_type), POINTER :: ks_env
370 TYPE(qs_rho_type), POINTER :: rho
371 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
372
373 CALL timeset(routinen, handle)
374
375 NULLIFY (dft_control, rho, energy, &
376 logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
377 particle_set, dft_section, input, &
378 scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
379
380 cpassert(ASSOCIATED(scf_env))
381 cpassert(ASSOCIATED(qs_env))
382
383 logger => cp_get_default_logger()
384 t1 = m_walltime()
385
386 CALL get_qs_env(qs_env=qs_env, &
387 energy=energy, &
388 particle_set=particle_set, &
389 qs_charges=qs_charges, &
390 ks_env=ks_env, &
391 atomic_kind_set=atomic_kind_set, &
392 qs_kind_set=qs_kind_set, &
393 rho=rho, &
394 mos=mos, &
395 input=input, &
396 dft_control=dft_control, &
397 do_kpoints=do_kpoints, &
398 kpoints=kpoints, &
399 results=results, &
400 pw_env=pw_env, &
401 para_env=para_env)
402
403 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
404
405 dft_section => section_vals_get_subs_vals(input, "DFT")
406 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
407
408 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
409 extension=".scfLog")
410
411 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
412 "SCF WAVEFUNCTION OPTIMIZATION"
413
414! when switch_surf_dip is switched on, indicate storing mos from the last converged step
415 IF (dft_control%switch_surf_dip) THEN
416 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
417 DO ispin = 1, dft_control%nspins
418 CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
419 END DO
420 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
421 "COPIED mos_last_converged ---> mos"
422 END IF
423
424 IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
425 WRITE (unit=output_unit, &
426 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
427 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
428 repeat("-", 78)
429 END IF
430 CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
431
432 ! check for external communicator and if the intermediate energy should be sent
433 res_val_3(:) = -1.0_dp
434 description = "[EXT_SCF_ENER_COMM]"
435 IF (test_for_result(results, description=description)) THEN
436 CALL get_results(results, description=description, &
437 values=res_val_3, n_entries=i_tmp)
438 cpassert(i_tmp .EQ. 3)
439 IF (all(res_val_3(:) .LE. 0.0)) &
440 CALL cp_abort(__location__, &
441 " Trying to access result ("//trim(description)// &
442 ") which is not correctly stored.")
443 CALL external_comm%set_handle(nint(res_val_3(1)))
444 END IF
445 ext_master_id = nint(res_val_3(2))
446 scf_energy_message_tag = nint(res_val_3(3))
447
448 ! *** outer loop of the scf, can treat other variables,
449 ! *** such as lagrangian multipliers
450 scf_env%outer_scf%iter_count = 0
451 iter_count = 0
452 total_steps = 0
453 energy%tot_old = 0.0_dp
454
455 scf_outer_loop: DO
456
457 CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
458 scf_section=scf_section)
459
460 CALL qs_scf_set_loop_flags(scf_env, diis_step, &
461 energy_only, just_energy, exit_inner_loop)
462
463! decide whether to switch off dipole correction for convergence purposes
464 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
465 IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
466 (scf_env%outer_scf%iter_count > floor(scf_control%outer_scf%max_scf/2.0_dp))) THEN
467 IF (dft_control%switch_surf_dip) THEN
468 dft_control%surf_dip_correct_switch = .false.
469 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
470 "SURFACE DIPOLE CORRECTION switched off"
471 END IF
472 END IF
473 scf_loop: DO
474
475 CALL timeset(routinen//"_inner_loop", handle2)
476
477 scf_env%iter_count = scf_env%iter_count + 1
478 iter_count = iter_count + 1
479 CALL cp_iterate(logger%iter_info, last=.false., iter_nr=iter_count)
480
481 IF (output_unit > 0) CALL m_flush(output_unit)
482
483 total_steps = total_steps + 1
484 just_energy = energy_only
485
486 CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
487 calculate_forces=.false.)
488
489 ! print 'heavy weight' or relatively expensive quantities
490 CALL qs_scf_loop_print(qs_env, scf_env, para_env)
491
492 IF (do_kpoints) THEN
493 ! kpoints
494 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
495 ELSE
496 ! Gamma points only
497 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
498 END IF
499
500 ! Print requested MO information (can be computationally expensive with OT)
501 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.false.)
502
503 CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
504
505 t2 = m_walltime()
506
507 CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
508
509 IF (.NOT. just_energy) energy%tot_old = energy%total
510
511 ! check for external communicator and if the intermediate energy should be sent
512 IF (scf_energy_message_tag .GT. 0) THEN
513 CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
514 END IF
515
516 CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, exit_inner_loop, &
517 inner_loop_converged, output_unit)
518
519 ! In case we decide to exit we perform few more check to see if this one
520 ! is really the last SCF step
521 IF (exit_inner_loop) THEN
522
523 CALL qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
524
525 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
526 outer_loop_converged, exit_outer_loop)
527
528 ! Let's tag the last SCF cycle so we can print informations only of the last step
529 IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.true., iter_nr=iter_count)
530
531 END IF
532
533 IF (do_kpoints) THEN
534 CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
535 ELSE
536 ! Write Wavefunction restart file
537 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
538 END IF
539
540 ! Exit if we have finished with the SCF inner loop
541 IF (exit_inner_loop) THEN
542 CALL timestop(handle2)
543 EXIT scf_loop
544 END IF
545
546 IF (.NOT. btest(cp_print_key_should_output(logger%iter_info, &
547 scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
548 t1 = m_walltime()
549
550 ! mixing methods have the new density matrix in p_mix_new
551 IF (scf_env%mixing_method > 0) THEN
552 DO ic = 1, SIZE(rho_ao_kp, 2)
553 DO ispin = 1, dft_control%nspins
554 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
555 CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
556 END DO
557 END DO
558 END IF
559
560 CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
561 mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
562
563 CALL timestop(handle2)
564
565 END DO scf_loop
566
567 IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
568
569 ! In case we use the OUTER SCF loop let's print some info..
570 CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
571 energy, total_steps, should_stop, outer_loop_converged)
572
573! save mos to converged mos if outer_loop_converged and surf_dip_correct_switch is true
574 IF (exit_outer_loop) THEN
575 IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
576 (dft_control%surf_dip_correct_switch)) THEN
577 DO ispin = 1, dft_control%nspins
578 CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
579 END DO
580 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
581 "COPIED mos ---> mos_last_converged"
582 END IF
583 END IF
584
585 IF (exit_outer_loop) EXIT scf_outer_loop
586
587 !
588 CALL outer_loop_optimize(scf_env, scf_control)
589 CALL outer_loop_update_qs_env(qs_env, scf_env)
590 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
591
592 END DO scf_outer_loop
593
594 converged = inner_loop_converged .AND. outer_loop_converged
595 total_scf_steps = total_steps
596
597 IF (dft_control%qs_control%cdft) &
598 dft_control%qs_control%cdft_control%total_steps = &
599 dft_control%qs_control%cdft_control%total_steps + total_steps
600
601 IF (.NOT. converged) THEN
602 IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
603 CALL cp_warn(__location__, "SCF run NOT converged")
604 ELSE
605 CALL cp_abort(__location__, &
606 "SCF run NOT converged. To continue the calculation "// &
607 "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
608 END IF
609 END IF
610
611 ! Skip Harris functional calculation if ground-state is NOT converged
612 IF (qs_env%energy_correction) THEN
613 CALL get_qs_env(qs_env, ec_env=ec_env)
614 ec_env%do_skip = .false.
615 IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .true.
616 END IF
617
618 ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
619 DO ispin = 1, SIZE(mos) !fm -> dbcsr
620 IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
621 IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
622 cpabort("mo_coeff_b is not allocated") !fm->dbcsr
623 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
624 mos(ispin)%mo_coeff) !fm -> dbcsr
625 END IF !fm->dbcsr
626 END DO !fm -> dbcsr
627
628 CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
629 CALL timestop(handle)
630
631 END SUBROUTINE scf_env_do_scf
632
633! **************************************************************************************************
634!> \brief inits those objects needed if you want to restart the scf with, say
635!> only a new initial guess, or different density functional or ...
636!> this will happen just before the scf loop starts
637!> \param scf_env ...
638!> \param qs_env ...
639!> \param scf_section ...
640!> \par History
641!> 03.2006 created [Joost VandeVondele]
642! **************************************************************************************************
643 SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
644
645 TYPE(qs_scf_env_type), POINTER :: scf_env
646 TYPE(qs_environment_type), POINTER :: qs_env
647 TYPE(section_vals_type), POINTER :: scf_section
648
649 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_scf_loop'
650
651 INTEGER :: handle, ispin, nmo, number_of_ot_envs
652 LOGICAL :: do_kpoints, do_rotation, &
653 has_unit_metric, is_full_all
654 TYPE(cp_fm_type), POINTER :: mo_coeff
655 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
656 TYPE(dbcsr_type), POINTER :: orthogonality_metric
657 TYPE(dft_control_type), POINTER :: dft_control
658 TYPE(kpoint_type), POINTER :: kpoints
659 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
660 TYPE(scf_control_type), POINTER :: scf_control
661
662 CALL timeset(routinen, handle)
663
664 NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
665
666 cpassert(ASSOCIATED(scf_env))
667 cpassert(ASSOCIATED(qs_env))
668
669 CALL get_qs_env(qs_env=qs_env, &
670 scf_control=scf_control, &
671 dft_control=dft_control, &
672 do_kpoints=do_kpoints, &
673 kpoints=kpoints, &
674 mos=mos)
675
676 ! if using mo_coeff_b then copy to fm
677 DO ispin = 1, SIZE(mos) !fm->dbcsr
678 IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
679 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
680 END IF !fm->dbcsr
681 END DO !fm->dbcsr
682
683 ! this just guarantees that all mo_occupations match the eigenvalues, if smear
684 DO ispin = 1, dft_control%nspins
685 ! do not reset mo_occupations if the maximum overlap method is in use
686 IF (.NOT. scf_control%diagonalization%mom) &
687 CALL set_mo_occupation(mo_set=mos(ispin), &
688 smear=scf_control%smear)
689 END DO
690
691 SELECT CASE (scf_env%method)
692 CASE DEFAULT
693
694 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
695
696 CASE (filter_matrix_diag_method_nr)
697
698 IF (.NOT. scf_env%skip_diis) THEN
699 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
700 ALLOCATE (scf_env%scf_diis_buffer)
701 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
702 END IF
703 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
704 END IF
705
706 CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr)
707 IF (.NOT. scf_env%skip_diis) THEN
708 IF (do_kpoints) THEN
709 IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
710 ALLOCATE (kpoints%scf_diis_buffer)
711 CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
712 END IF
713 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
714 ELSE
715 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
716 ALLOCATE (scf_env%scf_diis_buffer)
717 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
718 END IF
719 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
720 END IF
721 END IF
722
723 CASE (ot_diag_method_nr)
724 CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
725
726 IF (.NOT. scf_env%skip_diis) THEN
727 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
728 ALLOCATE (scf_env%scf_diis_buffer)
729 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
730 END IF
731 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
732 END IF
733
734 ! disable DFTB and SE for now
735 IF (dft_control%qs_control%dftb .OR. &
736 dft_control%qs_control%xtb .OR. &
737 dft_control%qs_control%semi_empirical) THEN
738 cpabort("DFTB and SE not available with OT/DIAG")
739 END IF
740
741 ! if an old preconditioner is still around (i.e. outer SCF is active),
742 ! remove it if this could be worthwhile
743 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
744 scf_control%diagonalization%ot_settings%preconditioner_type, &
745 dft_control%nspins)
746
747 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
748 scf_control%diagonalization%ot_settings%preconditioner_type, &
749 scf_control%diagonalization%ot_settings%precond_solver_type, &
750 scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
751
752 CASE (block_davidson_diag_method_nr)
753 ! Preconditioner initialized within the loop, when required
754 CASE (ot_method_nr)
755 CALL get_qs_env(qs_env, &
756 has_unit_metric=has_unit_metric, &
757 matrix_s=matrix_s, &
758 matrix_ks=matrix_ks)
759
760 ! reortho the wavefunctions if we are having an outer scf and
761 ! this is not the first iteration
762 ! this is useful to avoid the build-up of numerical noise
763 ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
764 IF (scf_control%do_outer_scf_reortho) THEN
765 IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
766 IF (scf_env%outer_scf%iter_count > 0) THEN
767 DO ispin = 1, dft_control%nspins
768 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
769 IF (has_unit_metric) THEN
770 CALL make_basis_simple(mo_coeff, nmo)
771 ELSE
772 CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
773 END IF
774 END DO
775 END IF
776 END IF
777 ELSE
778 ! dont need any dirty trick for the numerically stable irac algorithm.
779 END IF
780
781 IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
782
783 ! restricted calculations require just one set of OT orbitals
784 number_of_ot_envs = dft_control%nspins
785 IF (dft_control%restricted) number_of_ot_envs = 1
786
787 ALLOCATE (scf_env%qs_ot_env(number_of_ot_envs))
788
789 ! XXX Joost XXX should disentangle reading input from this part
790 CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
791
792 ! keep a note that we are restricted
793 IF (dft_control%restricted) THEN
794 scf_env%qs_ot_env(1)%restricted = .true.
795 ! requires rotation
796 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
797 CALL cp_abort(__location__, &
798 "Restricted calculation with OT requires orbital rotation. Please "// &
799 "activate the OT%ROTATION keyword!")
800 ELSE
801 scf_env%qs_ot_env(:)%restricted = .false.
802 END IF
803
804 ! this will rotate the MOs to be eigen states, which is not compatible with rotation
805 ! e.g. mo_derivs here do not yet include potentially different occupations numbers
806 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
807 ! only full all needs rotation
808 is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
809 IF (do_rotation .AND. is_full_all) &
810 cpabort('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
811
812 ! might need the KS matrix to init properly
813 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., &
814 calculate_forces=.false.)
815
816 ! if an old preconditioner is still around (i.e. outer SCF is active),
817 ! remove it if this could be worthwhile
818 IF (.NOT. reuse_precond) &
819 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
820 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
821 dft_control%nspins)
822
823 !
824 ! preconditioning still needs to be done correctly with has_unit_metric
825 ! notice that a big part of the preconditioning (S^-1) is fine anyhow
826 !
827 IF (has_unit_metric) THEN
828 NULLIFY (orthogonality_metric)
829 ELSE
830 orthogonality_metric => matrix_s(1)%matrix
831 END IF
832
833 IF (.NOT. reuse_precond) &
834 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
835 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
836 scf_env%qs_ot_env(1)%settings%precond_solver_type, &
837 scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
838 has_unit_metric=has_unit_metric, &
839 chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
840 IF (reuse_precond) reuse_precond = .false.
841
842 CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
843 broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
844 qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
845
846 SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
847 CASE (ot_precond_none)
848 CASE (ot_precond_full_all, ot_precond_full_single_inverse)
849 DO ispin = 1, SIZE(scf_env%qs_ot_env)
850 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
851 scf_env%ot_preconditioner(ispin)%preconditioner)
852 END DO
853 CASE (ot_precond_s_inverse, ot_precond_full_single)
854 DO ispin = 1, SIZE(scf_env%qs_ot_env)
855 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
856 scf_env%ot_preconditioner(1)%preconditioner)
857 END DO
858 CASE DEFAULT
859 DO ispin = 1, SIZE(scf_env%qs_ot_env)
860 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
861 scf_env%ot_preconditioner(1)%preconditioner)
862 END DO
863 END SELECT
864 END IF
865
866 ! if we have non-uniform occupations we should be using rotation
867 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
868 DO ispin = 1, SIZE(mos)
869 IF (.NOT. mos(ispin)%uniform_occupation) THEN
870 cpassert(do_rotation)
871 END IF
872 END DO
873 END SELECT
874
875 ! another safety check
876 IF (dft_control%low_spin_roks) THEN
877 cpassert(scf_env%method == ot_method_nr)
878 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
879 cpassert(do_rotation)
880 END IF
881
882 CALL timestop(handle)
883
884 END SUBROUTINE init_scf_loop
885
886! **************************************************************************************************
887!> \brief perform cleanup operations (like releasing temporary storage)
888!> at the end of the scf
889!> \param scf_env ...
890!> \par History
891!> 02.2003 created [fawzi]
892!> \author fawzi
893! **************************************************************************************************
894 SUBROUTINE scf_env_cleanup(scf_env)
895 TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
896
897 CHARACTER(len=*), PARAMETER :: routinen = 'scf_env_cleanup'
898
899 INTEGER :: handle
900
901 CALL timeset(routinen, handle)
902
903 ! Release SCF work storage
904 CALL cp_fm_release(scf_env%scf_work1)
905
906 IF (ASSOCIATED(scf_env%scf_work2)) THEN
907 CALL cp_fm_release(scf_env%scf_work2)
908 DEALLOCATE (scf_env%scf_work2)
909 END IF
910 IF (ASSOCIATED(scf_env%ortho)) THEN
911 CALL cp_fm_release(scf_env%ortho)
912 DEALLOCATE (scf_env%ortho)
913 END IF
914 IF (ASSOCIATED(scf_env%ortho_m1)) THEN
915 CALL cp_fm_release(scf_env%ortho_m1)
916 DEALLOCATE (scf_env%ortho_m1)
917 END IF
918
919 IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
920 CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
921 END IF
922 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
923 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
924 END IF
925 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
926 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
927 END IF
928
929 IF (ASSOCIATED(scf_env%p_mix_new)) THEN
930 CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
931 END IF
932
933 IF (ASSOCIATED(scf_env%p_delta)) THEN
934 CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
935 END IF
936
937 ! Method dependent cleanup
938 SELECT CASE (scf_env%method)
939 CASE (ot_method_nr)
940 !
941 CASE (ot_diag_method_nr)
942 !
943 CASE (general_diag_method_nr)
944 !
945 CASE (special_diag_method_nr)
946 !
947 CASE (block_krylov_diag_method_nr)
948 CASE (block_davidson_diag_method_nr)
949 CALL block_davidson_deallocate(scf_env%block_davidson_env)
950 CASE (filter_matrix_diag_method_nr)
951 !
952 CASE DEFAULT
953 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
954 END SELECT
955
956 IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
957 DEALLOCATE (scf_env%outer_scf%variables)
958 END IF
959 IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
960 DEALLOCATE (scf_env%outer_scf%count)
961 END IF
962 IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
963 DEALLOCATE (scf_env%outer_scf%gradient)
964 END IF
965 IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
966 DEALLOCATE (scf_env%outer_scf%energy)
967 END IF
968 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
969 scf_env%outer_scf%deallocate_jacobian) THEN
970 DEALLOCATE (scf_env%outer_scf%inv_jacobian)
971 END IF
972
973 CALL timestop(handle)
974
975 END SUBROUTINE scf_env_cleanup
976
977! **************************************************************************************************
978!> \brief perform a CDFT scf procedure in the given qs_env
979!> \param qs_env the qs_environment where to perform the scf procedure
980!> \param should_stop flag determining if calculation should stop
981!> \par History
982!> 12.2015 Created
983!> \author Nico Holmberg
984! **************************************************************************************************
985 SUBROUTINE cdft_scf(qs_env, should_stop)
986 TYPE(qs_environment_type), POINTER :: qs_env
987 LOGICAL, INTENT(OUT) :: should_stop
988
989 CHARACTER(len=*), PARAMETER :: routinen = 'cdft_scf'
990
991 INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
992 output_unit, tsteps
993 LOGICAL :: cdft_loop_converged, converged, &
994 exit_cdft_loop, first_iteration, &
995 my_uocc, uniform_occupation
996 REAL(kind=dp), DIMENSION(:), POINTER :: mo_occupations
997 TYPE(cdft_control_type), POINTER :: cdft_control
998 TYPE(cp_logger_type), POINTER :: logger
999 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1000 TYPE(dft_control_type), POINTER :: dft_control
1001 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1002 TYPE(pw_env_type), POINTER :: pw_env
1003 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1004 TYPE(qs_energy_type), POINTER :: energy
1005 TYPE(qs_ks_env_type), POINTER :: ks_env
1006 TYPE(qs_rho_type), POINTER :: rho
1007 TYPE(qs_scf_env_type), POINTER :: scf_env
1008 TYPE(scf_control_type), POINTER :: scf_control
1009 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1010
1011 NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1012 dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1013 input, scf_section, scf_control, mos, mo_occupations)
1014 logger => cp_get_default_logger()
1015
1016 cpassert(ASSOCIATED(qs_env))
1017 CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1018 dft_control=dft_control, scf_control=scf_control, &
1019 ks_env=ks_env, input=input)
1020
1021 CALL timeset(routinen//"_loop", handle)
1022 dft_section => section_vals_get_subs_vals(input, "DFT")
1023 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1024 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1025 extension=".scfLog")
1026 first_iteration = .true.
1027
1028 cdft_control => dft_control%qs_control%cdft_control
1029
1030 scf_env%outer_scf%iter_count = 0
1031 cdft_control%total_steps = 0
1032
1033 ! Write some info about the CDFT calculation
1034 IF (output_unit > 0) THEN
1035 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1036 "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1037 CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1038 END IF
1039 IF (cdft_control%reuse_precond) THEN
1040 reuse_precond = .false.
1041 cdft_control%nreused = 0
1042 END IF
1043 cdft_outer_loop: DO
1044 ! Change outer_scf settings to OT settings
1045 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1046 ! Solve electronic structure with fixed value of constraint
1047 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1048 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1049 ! Decide whether to reuse the preconditioner on the next iteration
1050 IF (cdft_control%reuse_precond) THEN
1051 ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1052 ! usually this means that the electronic structure has already converged to the correct state
1053 ! but the constraint optimizer keeps jumping over the optimal solution
1054 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1055 .AND. cdft_control%total_steps /= 1) &
1056 cdft_control%nreused = cdft_control%nreused - 1
1057 ! SCF converged in less than precond_freq steps
1058 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count .LE. cdft_control%precond_freq .AND. &
1059 cdft_control%total_steps /= 1 .AND. cdft_control%nreused .LT. cdft_control%max_reuse) THEN
1060 reuse_precond = .true.
1061 cdft_control%nreused = cdft_control%nreused + 1
1062 ELSE
1063 reuse_precond = .false.
1064 cdft_control%nreused = 0
1065 END IF
1066 END IF
1067 ! Update history purging counters
1068 IF (first_iteration .AND. cdft_control%purge_history) THEN
1069 cdft_control%istep = cdft_control%istep + 1
1070 IF (scf_env%outer_scf%iter_count .GT. 1) THEN
1071 cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1072 IF (cdft_control%nbad_conv .GE. cdft_control%purge_freq .AND. &
1073 cdft_control%istep .GE. cdft_control%purge_offset) THEN
1074 cdft_control%nbad_conv = 0
1075 cdft_control%istep = 0
1076 cdft_control%should_purge = .true.
1077 END IF
1078 END IF
1079 END IF
1080 first_iteration = .false.
1081 ! Change outer_scf settings to CDFT settings
1082 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1083 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1084 cdft_loop_converged, exit_cdft_loop)
1085 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1086 energy, cdft_control%total_steps, &
1087 should_stop, cdft_loop_converged, cdft_loop=.true.)
1088 IF (exit_cdft_loop) EXIT cdft_outer_loop
1089 ! Check if the inverse Jacobian needs to be calculated
1090 CALL qs_calculate_inverse_jacobian(qs_env)
1091 ! Check if a line search should be performed to find an optimal step size for the optimizer
1092 CALL qs_cdft_line_search(qs_env)
1093 ! Optimize constraint
1094 CALL outer_loop_optimize(scf_env, scf_control)
1095 CALL outer_loop_update_qs_env(qs_env, scf_env)
1096 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1097 END DO cdft_outer_loop
1098
1099 cdft_control%ienergy = cdft_control%ienergy + 1
1100
1101 ! Store needed arrays for ET coupling calculation
1102 IF (cdft_control%do_et) THEN
1103 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1104 nvar = SIZE(cdft_control%target)
1105 ! Matrix representation of weight function
1106 ALLOCATE (cdft_control%wmat(nvar))
1107 DO ivar = 1, nvar
1108 CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1109 CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1110 name="ET_RESTRAINT_MATRIX")
1111 CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1112 CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1113 hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1114 calculate_forces=.false., &
1115 gapw=dft_control%qs_control%gapw)
1116 END DO
1117 ! Overlap matrix
1118 CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1119 CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1120 name="OVERLAP")
1121 ! Molecular orbital coefficients
1122 NULLIFY (cdft_control%mo_coeff)
1123 ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1124 DO ispin = 1, dft_control%nspins
1125 CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1126 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1127 name="MO_COEFF_A"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
1128 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1129 cdft_control%mo_coeff(ispin))
1130 END DO
1131 ! Density matrix
1132 IF (cdft_control%calculate_metric) THEN
1133 CALL get_qs_env(qs_env, rho=rho)
1134 CALL qs_rho_get(rho, rho_ao=rho_ao)
1135 ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1136 DO ispin = 1, dft_control%nspins
1137 NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1138 CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1139 CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1140 name="DENSITY MATRIX")
1141 END DO
1142 END IF
1143 ! Copy occupation numbers if non-uniform occupation
1144 uniform_occupation = .true.
1145 DO ispin = 1, dft_control%nspins
1146 CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1147 uniform_occupation = uniform_occupation .AND. my_uocc
1148 END DO
1149 IF (.NOT. uniform_occupation) THEN
1150 ALLOCATE (cdft_control%occupations(dft_control%nspins))
1151 DO ispin = 1, dft_control%nspins
1152 CALL get_mo_set(mo_set=mos(ispin), &
1153 nmo=nmo, &
1154 occupation_numbers=mo_occupations)
1155 ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1156 cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1157 END DO
1158 END IF
1159 END IF
1160
1161 ! Deallocate constraint storage if forces are not needed
1162 ! In case of a simulation with multiple force_evals,
1163 ! deallocate only if weight function should not be copied to different force_evals
1164 IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1165 CALL get_qs_env(qs_env, pw_env=pw_env)
1166 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1167 DO iatom = 1, SIZE(cdft_control%group)
1168 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1169 DEALLOCATE (cdft_control%group(iatom)%weight)
1170 END DO
1171 IF (cdft_control%atomic_charges) THEN
1172 DO iatom = 1, cdft_control%natoms
1173 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1174 END DO
1175 DEALLOCATE (cdft_control%charge)
1176 END IF
1177 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1178 cdft_control%becke_control%cavity_confine) THEN
1179 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1180 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1181 ELSE
1182 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1183 END IF
1184 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1185 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1186 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1187 END IF
1188 END IF
1189 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1190 cdft_control%need_pot = .true.
1191 cdft_control%external_control = .false.
1192 END IF
1193
1194 CALL timestop(handle)
1195
1196 END SUBROUTINE cdft_scf
1197
1198! **************************************************************************************************
1199!> \brief perform cleanup operations for cdft_control
1200!> \param cdft_control container for the external CDFT SCF loop variables
1201!> \par History
1202!> 12.2015 created [Nico Holmberg]
1203!> \author Nico Holmberg
1204! **************************************************************************************************
1205 SUBROUTINE cdft_control_cleanup(cdft_control)
1206 TYPE(cdft_control_type), POINTER :: cdft_control
1207
1208 IF (ASSOCIATED(cdft_control%constraint%variables)) &
1209 DEALLOCATE (cdft_control%constraint%variables)
1210 IF (ASSOCIATED(cdft_control%constraint%count)) &
1211 DEALLOCATE (cdft_control%constraint%count)
1212 IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1213 DEALLOCATE (cdft_control%constraint%gradient)
1214 IF (ASSOCIATED(cdft_control%constraint%energy)) &
1215 DEALLOCATE (cdft_control%constraint%energy)
1216 IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1217 cdft_control%constraint%deallocate_jacobian) &
1218 DEALLOCATE (cdft_control%constraint%inv_jacobian)
1219
1220 END SUBROUTINE cdft_control_cleanup
1221
1222! **************************************************************************************************
1223!> \brief Calculates the finite difference inverse Jacobian
1224!> \param qs_env the qs_environment_type where to compute the Jacobian
1225!> \par History
1226!> 01.2017 created [Nico Holmberg]
1227! **************************************************************************************************
1228 SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1229 TYPE(qs_environment_type), POINTER :: qs_env
1230
1231 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_calculate_inverse_jacobian'
1232
1233 CHARACTER(len=default_path_length) :: project_name
1234 INTEGER :: counter, handle, i, ispin, iter_count, &
1235 iwork, j, max_scf, nspins, nsteps, &
1236 nvar, nwork, output_unit, pwork, &
1237 tsteps, twork
1238 LOGICAL :: converged, explicit_jacobian, &
1239 should_build, should_stop, &
1240 use_md_history
1241 REAL(kind=dp) :: inv_error, step_size
1242 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1243 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1244 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1245 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1246 TYPE(cdft_control_type), POINTER :: cdft_control
1247 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1248 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1249 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1250 TYPE(dft_control_type), POINTER :: dft_control
1251 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1252 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1253 TYPE(mp_para_env_type), POINTER :: para_env
1254 TYPE(qs_energy_type), POINTER :: energy_qs
1255 TYPE(qs_ks_env_type), POINTER :: ks_env
1256 TYPE(qs_rho_type), POINTER :: rho
1257 TYPE(qs_scf_env_type), POINTER :: scf_env
1258 TYPE(scf_control_type), POINTER :: scf_control
1259
1260 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1261 ks_env, scf_env, scf_control, dft_control, cdft_control, &
1262 inv_jacobian, para_env, tmp_logger, energy_qs)
1263 logger => cp_get_default_logger()
1264
1265 cpassert(ASSOCIATED(qs_env))
1266 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1267 scf_control=scf_control, mos=mos, rho=rho, &
1268 dft_control=dft_control, &
1269 para_env=para_env, energy=energy_qs)
1270 explicit_jacobian = .false.
1271 should_build = .false.
1272 use_md_history = .false.
1273 iter_count = scf_env%outer_scf%iter_count
1274 ! Quick exit if optimizer does not require Jacobian
1275 IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1276 ! Check if Jacobian should be calculated and initialize
1277 CALL timeset(routinen, handle)
1278 CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1279 IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1280 ! Restart from previously calculated inverse Jacobian
1281 should_build = .false.
1282 CALL restart_inverse_jacobian(qs_env)
1283 END IF
1284 IF (should_build) THEN
1285 scf_env%outer_scf%deallocate_jacobian = .false.
1286 ! Actually need to (re)build the Jacobian
1287 IF (explicit_jacobian) THEN
1288 ! Build Jacobian with finite differences
1289 cdft_control => dft_control%qs_control%cdft_control
1290 IF (.NOT. ASSOCIATED(cdft_control)) &
1291 CALL cp_abort(__location__, &
1292 "Optimizers that need the explicit Jacobian can"// &
1293 " only be used together with a valid CDFT constraint.")
1294 ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1295 project_name = logger%iter_info%project_name
1296 CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1297 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1298 nspins = dft_control%nspins
1299 ALLOCATE (mos_stashed(nspins))
1300 DO ispin = 1, nspins
1301 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1302 END DO
1303 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1304 p_rmpv => rho_ao_kp(:, 1)
1305 ! Allocate work
1306 nvar = SIZE(scf_env%outer_scf%variables, 1)
1307 max_scf = scf_control%outer_scf%max_scf + 1
1308 ALLOCATE (gradient(nvar, max_scf))
1309 gradient = scf_env%outer_scf%gradient
1310 ALLOCATE (energy(max_scf))
1311 energy = scf_env%outer_scf%energy
1312 ALLOCATE (jacobian(nvar, nvar))
1313 jacobian = 0.0_dp
1314 nsteps = cdft_control%total_steps
1315 ! Setup finite difference scheme
1316 CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1317 twork = pwork - nwork
1318 DO i = 1, nvar
1319 jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1320 END DO
1321 ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1322 CALL cp_add_default_logger(tmp_logger)
1323 DO i = 1, nvar
1324 IF (output_unit > 0) THEN
1325 WRITE (output_unit, fmt="(A)") " "
1326 WRITE (output_unit, fmt="(A)") " #####################################"
1327 WRITE (output_unit, '(A,I3,A,I3,A)') &
1328 " ### Constraint ", i, " of ", nvar, " ###"
1329 WRITE (output_unit, fmt="(A)") " #####################################"
1330 END IF
1331 counter = 0
1332 DO iwork = nwork, pwork
1333 IF (iwork == 0) cycle
1334 counter = counter + 1
1335 IF (output_unit > 0) THEN
1336 WRITE (output_unit, fmt="(A)") " #####################################"
1337 WRITE (output_unit, '(A,I3,A,I3,A)') &
1338 " ### Energy evaluation ", counter, " of ", twork, " ###"
1339 WRITE (output_unit, fmt="(A)") " #####################################"
1340 END IF
1341 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1342 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1343 ELSE
1344 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1345 END IF
1346 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1347 scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1348 step_multiplier(iwork)*step_size
1349 CALL outer_loop_update_qs_env(qs_env, scf_env)
1350 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1351 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1352 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1353 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1354 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1355 ! Update (iter_count + 1) element of gradient and print constraint info
1356 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1357 CALL outer_loop_gradient(qs_env, scf_env)
1358 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1359 energy_qs, cdft_control%total_steps, &
1360 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1361 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1362 ! Update Jacobian
1363 DO j = 1, nvar
1364 jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1365 END DO
1366 ! Reset everything to last converged state
1367 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1368 scf_env%outer_scf%gradient = gradient
1369 scf_env%outer_scf%energy = energy
1370 cdft_control%total_steps = nsteps
1371 DO ispin = 1, nspins
1372 CALL deallocate_mo_set(mos(ispin))
1373 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1374 CALL calculate_density_matrix(mos(ispin), &
1375 p_rmpv(ispin)%matrix)
1376 END DO
1377 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1378 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1379 END DO
1380 END DO
1381 CALL cp_rm_default_logger()
1382 CALL cp_logger_release(tmp_logger)
1383 ! Finalize and invert Jacobian
1384 DO j = 1, nvar
1385 DO i = 1, nvar
1386 jacobian(i, j) = jacobian(i, j)/dh(j)
1387 END DO
1388 END DO
1389 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1390 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1391 inv_jacobian => scf_env%outer_scf%inv_jacobian
1392 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1393 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1394 ! Release temporary storage
1395 DO ispin = 1, nspins
1396 CALL deallocate_mo_set(mos_stashed(ispin))
1397 END DO
1398 DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1399 IF (output_unit > 0) THEN
1400 WRITE (output_unit, fmt="(/,A)") &
1401 " ================================== JACOBIAN CALCULATED =================================="
1402 CALL close_file(unit_number=output_unit)
1403 END IF
1404 ELSE
1405 ! Build a strictly diagonal Jacobian from history and invert it
1406 CALL build_diagonal_jacobian(qs_env, used_history)
1407 END IF
1408 END IF
1409 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1410 ! Write restart file for inverse Jacobian
1411 CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1412 END IF
1413 ! Update counter
1414 scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1415 CALL timestop(handle)
1416
1417 END SUBROUTINE qs_calculate_inverse_jacobian
1418
1419! **************************************************************************************************
1420!> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1421!> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1422!> variables.
1423!> \param qs_env the qs_environment_type where to perform the line search
1424!> \par History
1425!> 02.2017 created [Nico Holmberg]
1426! **************************************************************************************************
1427 SUBROUTINE qs_cdft_line_search(qs_env)
1428 TYPE(qs_environment_type), POINTER :: qs_env
1429
1430 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_cdft_line_search'
1431
1432 CHARACTER(len=default_path_length) :: project_name
1433 INTEGER :: handle, i, ispin, iter_count, &
1434 max_linesearch, max_scf, nspins, &
1435 nsteps, nvar, output_unit, tsteps
1436 LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1437 reached_maxls, should_exit, should_stop, sign_changed
1438 LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1439 REAL(kind=dp) :: alpha, alpha_ls, factor, norm_ls
1440 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1441 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1442 REAL(kind=dp), EXTERNAL :: dnrm2
1443 TYPE(cdft_control_type), POINTER :: cdft_control
1444 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1445 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1446 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1447 TYPE(dft_control_type), POINTER :: dft_control
1448 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1449 TYPE(mp_para_env_type), POINTER :: para_env
1450 TYPE(qs_energy_type), POINTER :: energy_qs
1451 TYPE(qs_ks_env_type), POINTER :: ks_env
1452 TYPE(qs_rho_type), POINTER :: rho
1453 TYPE(qs_scf_env_type), POINTER :: scf_env
1454 TYPE(scf_control_type), POINTER :: scf_control
1455
1456 CALL timeset(routinen, handle)
1457
1458 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1459 ks_env, scf_env, scf_control, dft_control, &
1460 cdft_control, inv_jacobian, para_env, &
1461 tmp_logger, energy_qs)
1462 logger => cp_get_default_logger()
1463
1464 cpassert(ASSOCIATED(qs_env))
1465 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1466 scf_control=scf_control, mos=mos, rho=rho, &
1467 dft_control=dft_control, &
1468 para_env=para_env, energy=energy_qs)
1469 do_linesearch = .false.
1470 SELECT CASE (scf_control%outer_scf%optimizer)
1471 CASE DEFAULT
1472 do_linesearch = .false.
1473 CASE (outer_scf_optimizer_newton_ls)
1474 do_linesearch = .true.
1475 CASE (outer_scf_optimizer_broyden)
1476 SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1477 CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1478 do_linesearch = .false.
1479 CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1480 cdft_control => dft_control%qs_control%cdft_control
1481 IF (.NOT. ASSOCIATED(cdft_control)) &
1482 CALL cp_abort(__location__, &
1483 "Optimizers that perform a line search can"// &
1484 " only be used together with a valid CDFT constraint")
1485 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1486 do_linesearch = .true.
1487 END SELECT
1488 END SELECT
1489 IF (do_linesearch) THEN
1490 block
1491 TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1492 cdft_control => dft_control%qs_control%cdft_control
1493 IF (.NOT. ASSOCIATED(cdft_control)) &
1494 CALL cp_abort(__location__, &
1495 "Optimizers that perform a line search can"// &
1496 " only be used together with a valid CDFT constraint")
1497 cpassert(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1498 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1499 alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1500 iter_count = scf_env%outer_scf%iter_count
1501 ! Redirect output from line search procedure to a new file by creating a temporary logger
1502 project_name = logger%iter_info%project_name
1503 CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1504 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1505 nspins = dft_control%nspins
1506 ALLOCATE (mos_stashed(nspins))
1507 DO ispin = 1, nspins
1508 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1509 END DO
1510 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1511 p_rmpv => rho_ao_kp(:, 1)
1512 nsteps = cdft_control%total_steps
1513 ! Allocate work
1514 nvar = SIZE(scf_env%outer_scf%variables, 1)
1515 max_scf = scf_control%outer_scf%max_scf + 1
1516 max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1517 continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1518 factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1519 continue_ls_exit = .false.
1520 found_solution = .false.
1521 ALLOCATE (gradient(nvar, max_scf))
1522 gradient = scf_env%outer_scf%gradient
1523 ALLOCATE (energy(max_scf))
1524 energy = scf_env%outer_scf%energy
1525 reached_maxls = .false.
1526 ! Broyden optimizers: perform update of inv_jacobian if necessary
1527 IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1528 CALL outer_loop_optimize(scf_env, scf_control)
1529 ! Reset the variables and prevent a reupdate of inv_jacobian
1530 scf_env%outer_scf%variables(:, iter_count + 1) = 0
1531 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1532 END IF
1533 ! Print some info
1534 IF (output_unit > 0) THEN
1535 WRITE (output_unit, fmt="(/,A)") &
1536 " ================================== LINE SEARCH STARTED =================================="
1537 WRITE (output_unit, fmt="(A,I5,A)") &
1538 " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1539 IF (continue_ls) THEN
1540 WRITE (output_unit, fmt="(A)") &
1541 " Line search continues until best step size is found or max steps are reached"
1542 END IF
1543 WRITE (output_unit, '(/,A,F5.3)') &
1544 " Initial step size: ", alpha
1545 WRITE (output_unit, '(/,A,F5.3)') &
1546 " Step size update factor: ", factor
1547 WRITE (output_unit, '(/,A,I10,A,I10)') &
1548 " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1549 END IF
1550 ! Perform backtracking line search
1551 CALL cp_add_default_logger(tmp_logger)
1552 DO i = 1, max_linesearch
1553 IF (output_unit > 0) THEN
1554 WRITE (output_unit, fmt="(A)") " "
1555 WRITE (output_unit, fmt="(A)") " #####################################"
1556 WRITE (output_unit, '(A,I10,A)') &
1557 " ### Line search step: ", i, " ###"
1558 WRITE (output_unit, fmt="(A)") " #####################################"
1559 END IF
1560 inv_jacobian => scf_env%outer_scf%inv_jacobian
1561 ! Newton update of CDFT variables with a step size of alpha
1562 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1563 matmul(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1564 ! With updated CDFT variables, perform SCF
1565 CALL outer_loop_update_qs_env(qs_env, scf_env)
1566 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1567 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1568 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1569 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1570 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1571 ! Update (iter_count + 1) element of gradient and print constraint info
1572 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1573 CALL outer_loop_gradient(qs_env, scf_env)
1574 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1575 energy_qs, cdft_control%total_steps, &
1576 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1577 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1578 ! Store sign of initial gradient for each variable for continue_ls
1579 IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1580 ALLOCATE (positive_sign(nvar))
1581 DO ispin = 1, nvar
1582 positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp
1583 END DO
1584 END IF
1585 ! Check if the L2 norm of the gradient decreased
1586 inv_jacobian => scf_env%outer_scf%inv_jacobian
1587 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .LT. &
1588 dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1589 ! Optimal step size found
1590 IF (.NOT. continue_ls) THEN
1591 should_exit = .true.
1592 ELSE
1593 ! But line search continues for at least one more iteration in an attempt to find a better solution
1594 ! if max number of steps is not exceeded
1595 IF (found_solution) THEN
1596 ! Check if the norm also decreased w.r.t. to previously found solution
1597 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .GT. norm_ls) THEN
1598 ! Norm increased => accept previous solution and exit
1599 continue_ls_exit = .true.
1600 END IF
1601 END IF
1602 ! Store current state and the value of alpha
1603 IF (.NOT. continue_ls_exit) THEN
1604 should_exit = .false.
1605 alpha_ls = alpha
1606 found_solution = .true.
1607 norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1608 ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1609 ! In this case we should exit because further line search steps will just increase the norm
1610 sign_changed = .true.
1611 DO ispin = 1, nvar
1612 sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1613 scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp)
1614 END DO
1615 IF (.NOT. ALLOCATED(mos_ls)) THEN
1616 ALLOCATE (mos_ls(nspins))
1617 ELSE
1618 DO ispin = 1, nspins
1619 CALL deallocate_mo_set(mos_ls(ispin))
1620 END DO
1621 END IF
1622 DO ispin = 1, nspins
1623 CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1624 END DO
1625 alpha = alpha*factor
1626 ! Exit on last iteration
1627 IF (i == max_linesearch) continue_ls_exit = .true.
1628 ! Exit if constraint target is satisfied to requested tolerance
1629 IF (sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) .LT. &
1630 scf_control%outer_scf%eps_scf) &
1631 continue_ls_exit = .true.
1632 ! Exit if line search jumped over the optimal step length
1633 IF (sign_changed) continue_ls_exit = .true.
1634 END IF
1635 END IF
1636 ELSE
1637 ! Gradient increased => alpha is too large (if the gradient function is smooth)
1638 should_exit = .false.
1639 ! Update alpha using Armijo's scheme
1640 alpha = alpha*factor
1641 END IF
1642 IF (continue_ls_exit) THEN
1643 ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1644 alpha = alpha_ls
1645 DO ispin = 1, nspins
1646 CALL deallocate_mo_set(mos(ispin))
1647 CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1648 CALL calculate_density_matrix(mos(ispin), &
1649 p_rmpv(ispin)%matrix)
1650 CALL deallocate_mo_set(mos_ls(ispin))
1651 END DO
1652 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1653 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1654 DEALLOCATE (mos_ls)
1655 should_exit = .true.
1656 END IF
1657 ! Reached max steps and SCF converged: continue with last iterated step size
1658 IF (.NOT. should_exit .AND. &
1659 (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1660 should_exit = .true.
1661 reached_maxls = .true.
1662 alpha = alpha*(1.0_dp/factor)
1663 END IF
1664 ! Reset outer SCF environment to last converged state
1665 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1666 scf_env%outer_scf%gradient = gradient
1667 scf_env%outer_scf%energy = energy
1668 ! Exit line search if a suitable step size was found
1669 IF (should_exit) EXIT
1670 ! Reset the electronic structure
1671 cdft_control%total_steps = nsteps
1672 DO ispin = 1, nspins
1673 CALL deallocate_mo_set(mos(ispin))
1674 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1675 CALL calculate_density_matrix(mos(ispin), &
1676 p_rmpv(ispin)%matrix)
1677 END DO
1678 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1679 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1680 END DO
1681 scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1682 IF (.NOT. should_exit) THEN
1683 CALL cp_warn(__location__, &
1684 "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1685 scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1686 END IF
1687 IF (reached_maxls) &
1688 CALL cp_warn(__location__, &
1689 "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1690 CALL cp_rm_default_logger()
1691 CALL cp_logger_release(tmp_logger)
1692 ! Release temporary storage
1693 DO ispin = 1, nspins
1694 CALL deallocate_mo_set(mos_stashed(ispin))
1695 END DO
1696 DEALLOCATE (mos_stashed, gradient, energy)
1697 IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1698 IF (output_unit > 0) THEN
1699 WRITE (output_unit, fmt="(/,A)") &
1700 " ================================== LINE SEARCH COMPLETE =================================="
1701 CALL close_file(unit_number=output_unit)
1702 END IF
1703 END block
1704 END IF
1705
1706 CALL timestop(handle)
1707
1708 END SUBROUTINE qs_cdft_line_search
1709
1710END MODULE qs_scf
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_result_methods::get_results
Definition cp_result_methods.F:43
mathlib::invert_matrix
Definition mathlib.F:69
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_rm_default_logger
subroutine, public cp_rm_default_logger()
the cousin of cp_add_default_logger, decrements the stack, so that the default logger is what it has ...
Definition cp_log_handling.F:213
cp_log_handling::cp_logger_release
subroutine, public cp_logger_release(logger)
releases this logger
Definition cp_log_handling.F:423
cp_log_handling::cp_add_default_logger
subroutine, public cp_add_default_logger(logger)
adds a default logger. MUST be called before logging occours
Definition cp_log_handling.F:188
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_iterate
subroutine, public cp_iterate(iteration_info, last, iter_nr, increment, iter_nr_out)
adds one to the actual iteration
Definition cp_output_handling.F:574
cp_output_handling::cp_rm_iter_level
subroutine, public cp_rm_iter_level(iteration_info, level_name, n_rlevel_att)
Removes an iteration level.
Definition cp_output_handling.F:655
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_output_handling::cp_add_iter_level
subroutine, public cp_add_iter_level(iteration_info, level_name, n_rlevel_new)
Adds an iteration level.
Definition cp_output_handling.F:612
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::test_for_result
logical function, public test_for_result(results, description)
test for a certain result in the result_list
Definition cp_result_methods.F:127
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:737
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:737
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:737
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:737
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:727
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:737
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:737
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:201
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:737
input_constants::cdft2ot
integer, parameter, public cdft2ot
Definition input_constants.F:762
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:718
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:513
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:718
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:513
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:513
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:727
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:737
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:513
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:513
input_constants::ot2cdft
integer, parameter, public ot2cdft
Definition input_constants.F:762
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kpoint_io
Restart file for k point calculations.
Definition kpoint_io.F:13
kpoint_io::write_kpoints_restart
subroutine, public write_kpoints_restart(denmat, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
...
Definition kpoint_io.F:75
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:106
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:123
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::restart_preconditioner
subroutine, public restart_preconditioner(qs_env, preconditioner, prec_type, nspins)
Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them...
Definition preconditioner.F:244
preconditioner::prepare_preconditioner
subroutine, public prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
...
Definition preconditioner.F:309
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
qs_block_davidson_types
module that contains the algorithms to perform an itrative diagonalization by the block-Davidson appr...
Definition qs_block_davidson_types.F:18
qs_block_davidson_types::block_davidson_deallocate
subroutine, public block_davidson_deallocate(bdav_env)
...
Definition qs_block_davidson_types.F:138
qs_cdft_scf_utils
Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
Definition qs_cdft_scf_utils.F:14
qs_cdft_scf_utils::prepare_jacobian_stencil
subroutine, public prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated b...
Definition qs_cdft_scf_utils.F:65
qs_cdft_scf_utils::build_diagonal_jacobian
subroutine, public build_diagonal_jacobian(qs_env, used_history)
Builds a strictly diagonal inverse Jacobian from MD/SCF history.
Definition qs_cdft_scf_utils.F:205
qs_cdft_scf_utils::print_inverse_jacobian
subroutine, public print_inverse_jacobian(logger, inv_jacobian, iter_count)
Prints the finite difference inverse Jacobian to file.
Definition qs_cdft_scf_utils.F:326
qs_cdft_scf_utils::create_tmp_logger
subroutine, public create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
Creates a temporary logger for redirecting output to a new file.
Definition qs_cdft_scf_utils.F:364
qs_cdft_scf_utils::restart_inverse_jacobian
subroutine, public restart_inverse_jacobian(qs_env)
Restarts the finite difference inverse Jacobian.
Definition qs_cdft_scf_utils.F:284
qs_cdft_scf_utils::initialize_inverse_jacobian
subroutine, public initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
Checks if the inverse Jacobian should be calculated and initializes the calculation.
Definition qs_cdft_scf_utils.F:399
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
qs_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_clear
pure subroutine, public qs_diis_b_clear(diis_buffer)
clears the buffer
Definition qs_diis.F:517
qs_diis::qs_diis_b_create
subroutine, public qs_diis_b_create(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer.
Definition qs_diis.F:101
qs_diis::qs_diis_b_create_kp
subroutine, public qs_diis_b_create_kp(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer for k-points.
Definition qs_diis.F:865
qs_diis::qs_diis_b_clear_kp
pure subroutine, public qs_diis_b_clear_kp(diis_buffer)
clears the buffer
Definition qs_diis.F:973
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1035
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1057
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:919
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_mo_set_to_restart
subroutine, public write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set)
...
Definition qs_mo_io.F:107
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_simple
subroutine, public make_basis_simple(vmatrix, ncol)
given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice,...
Definition qs_mo_methods.F:352
qs_mo_methods::make_basis_sm
subroutine, public make_basis_sm(vmatrix, ncol, matrix_s)
returns an S-orthonormal basis v (v^T S v ==1)
Definition qs_mo_methods.F:87
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::duplicate_mo_set
subroutine, public duplicate_mo_set(mo_set_new, mo_set_old)
allocate a new mo_set, and copy the old data
Definition qs_mo_types.F:149
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_mo_types::reassign_allocated_mos
subroutine, public reassign_allocated_mos(mo_set_new, mo_set_old)
reassign an already allocated mo_set
Definition qs_mo_types.F:109
qs_ot_scf
basic functionality for using ot in the scf routines.
Definition qs_ot_scf.F:14
qs_ot_scf::ot_scf_read_input
subroutine, public ot_scf_read_input(qs_ot_env, scf_section)
...
Definition qs_ot_scf.F:68
qs_ot_scf::ot_scf_init
subroutine, public ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
...
Definition qs_ot_scf.F:352
qs_ot
orbital transformations
Definition qs_ot.F:15
qs_ot::qs_ot_new_preconditioner
subroutine, public qs_ot_new_preconditioner(qs_ot_env, preconditioner)
...
Definition qs_ot.F:70
qs_outer_scf
Routines for performing an outer scf loop.
Definition qs_outer_scf.F:14
qs_outer_scf::outer_loop_purge_history
subroutine, public outer_loop_purge_history(qs_env)
purges outer_scf_history zeroing everything except the latest value of the outer_scf variable stored ...
Definition qs_outer_scf.F:651
qs_outer_scf::outer_loop_switch
subroutine, public outer_loop_switch(scf_env, scf_control, cdft_control, dir)
switch between two outer_scf envs stored in cdft_control
Definition qs_outer_scf.F:539
qs_outer_scf::outer_loop_optimize
subroutine, public outer_loop_optimize(scf_env, scf_control)
optimizes the parameters of the outer_scf
Definition qs_outer_scf.F:187
qs_outer_scf::outer_loop_update_qs_env
subroutine, public outer_loop_update_qs_env(qs_env, scf_env)
propagates the updated variables to wherever they need to be set in qs_env
Definition qs_outer_scf.F:387
qs_outer_scf::outer_loop_gradient
subroutine, public outer_loop_gradient(qs_env, scf_env)
computes the gradient wrt to the outer loop variables
Definition qs_outer_scf.F:103
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:375
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_initialization
Utility routines for qs_scf.
Definition qs_scf_initialization.F:11
qs_scf_initialization::qs_scf_env_initialize
subroutine, public qs_scf_env_initialize(qs_env, scf_env, scf_control, scf_section)
initializes input parameters if needed or restores values from previous runs to fill scf_env with the...
Definition qs_scf_initialization.F:133
qs_scf_loop_utils
Utility routines for qs_scf.
Definition qs_scf_loop_utils.F:10
qs_scf_loop_utils::qs_scf_new_mos
subroutine, public qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
takes known energy and derivatives and produces new wfns and or density matrix
Definition qs_scf_loop_utils.F:123
qs_scf_loop_utils::qs_scf_inner_finalize
subroutine, public qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
Performs the necessary steps before leaving innner scf loop.
Definition qs_scf_loop_utils.F:650
qs_scf_loop_utils::qs_scf_check_inner_exit
subroutine, public qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, exit_inner_loop, inner_loop_converged, output_unit)
checks whether exit conditions for inner loop are satisfied
Definition qs_scf_loop_utils.F:533
qs_scf_loop_utils::qs_scf_set_loop_flags
subroutine, public qs_scf_set_loop_flags(scf_env, diis_step, energy_only, just_energy, exit_inner_loop)
computes properties for a given hamiltonian using the current wfn
Definition qs_scf_loop_utils.F:92
qs_scf_loop_utils::qs_scf_rho_update
subroutine, public qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho)
Performs the updates rho (takes care of mixing as well)
Definition qs_scf_loop_utils.F:620
qs_scf_loop_utils::qs_scf_new_mos_kp
subroutine, public qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
Updates MOs and density matrix using diagonalization Kpoint code.
Definition qs_scf_loop_utils.F:293
qs_scf_loop_utils::qs_scf_check_outer_exit
subroutine, public qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, outer_loop_converged, exit_outer_loop)
checks whether exit conditions for outer loop are satisfied
Definition qs_scf_loop_utils.F:495
qs_scf_loop_utils::qs_scf_density_mixing
subroutine, public qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
Performs the requested density mixing if any needed.
Definition qs_scf_loop_utils.F:454
qs_scf_output
Definition qs_scf_output.F:8
qs_scf_output::qs_scf_loop_print
subroutine, public qs_scf_loop_print(qs_env, scf_env, para_env)
collects the 'heavy duty' printing tasks out of the SCF loop
Definition qs_scf_output.F:809
qs_scf_output::qs_scf_outer_loop_info
subroutine, public qs_scf_outer_loop_info(output_unit, scf_control, scf_env, energy, total_steps, should_stop, outer_loop_converged)
writes basic information obtained in a scf outer loop step
Definition qs_scf_output.F:491
qs_scf_output::qs_scf_write_mos
subroutine, public qs_scf_write_mos(qs_env, scf_env, final_mos)
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
Definition qs_scf_output.F:178
qs_scf_output::qs_scf_loop_info
subroutine, public qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
writes basic information obtained in a scf step
Definition qs_scf_output.F:528
qs_scf_output::qs_scf_cdft_info
subroutine, public qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, energy, total_steps, should_stop, outer_loop_converged, cdft_loop)
writes CDFT constraint information and optionally CDFT scf loop info
Definition qs_scf_output.F:950
qs_scf_output::qs_scf_cdft_initial_info
subroutine, public qs_scf_cdft_initial_info(output_unit, cdft_control)
writes information about the CDFT env
Definition qs_scf_output.F:990
qs_scf_post_scf
Utility routines for qs_scf.
Definition qs_scf_post_scf.F:11
qs_scf_post_scf::qs_scf_compute_properties
subroutine, public qs_scf_compute_properties(qs_env, wf_type, do_mp2)
computes properties for a given hamilonian using the current wfn
Definition qs_scf_post_scf.F:45
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::ot_diag_method_nr
integer, parameter, public ot_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::filter_matrix_diag_method_nr
integer, parameter, public filter_matrix_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::block_davidson_diag_method_nr
integer, parameter, public block_davidson_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition qs_scf_types.F:51
qs_scf_types::special_diag_method_nr
integer, parameter, public special_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::block_krylov_diag_method_nr
integer, parameter, public block_krylov_diag_method_nr
Definition qs_scf_types.F:51
qs_scf_types::general_diag_method_nr
integer, parameter, public general_diag_method_nr
Definition qs_scf_types.F:51
qs_scf
Routines for the Quickstep SCF run.
Definition qs_scf.F:47
qs_scf::scf
subroutine, public scf(qs_env, has_converged, total_scf_steps)
perform an scf procedure in the given qs_env
Definition qs_scf.F:201
qs_scf::scf_env_cleanup
subroutine, public scf_env_cleanup(scf_env)
perform cleanup operations (like releasing temporary storage) at the end of the scf
Definition qs_scf.F:895
qs_scf::scf_env_do_scf
subroutine, public scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
perform an scf loop
Definition qs_scf.F:337
qs_scf::cdft_scf
subroutine, public cdft_scf(qs_env, should_stop)
perform a CDFT scf procedure in the given qs_env
Definition qs_scf.F:986
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_purge_history
subroutine, public wfi_purge_history(qs_env)
purges wf_history retaining only the latest snapshot
Definition qs_wf_history_methods.F:1063
qs_wf_history_methods::wfi_update
subroutine, public wfi_update(wf_history, qs_env, dt)
updates the snapshot buffer, taking a new snapshot
Definition qs_wf_history_methods.F:968
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:53
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
message_passing::mp_comm_type
Definition message_passing.F:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:220
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:135
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:95
scf_control_types::scf_control_type
Definition scf_control_types.F:122