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qs_scf.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for the Quickstep SCF run.
10!> \par History
11!> - Joost VandeVondele (02.2002)
12!> added code for: incremental (pab and gvg) update
13!> initialisation (init_cube, l_info)
14!> - Joost VandeVondele (02.2002)
15!> called the poisson code of the classical part
16!> this takes into account the spherical cutoff and allows for
17!> isolated systems
18!> - Joost VandeVondele (02.2002)
19!> added multiple grid feature
20!> changed to spherical cutoff consistently (?)
21!> therefore removed the gradient correct functionals
22!> - updated with the new QS data structures (10.04.02,MK)
23!> - copy_matrix replaced by transfer_matrix (11.04.02,MK)
24!> - nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
25!> - set_mo_occupation for smearing of the MO occupation numbers
26!> (17.04.02,MK)
27!> - MO level shifting added (22.04.02,MK)
28!> - Usage of TYPE mo_set_p_type
29!> - Joost VandeVondele (05.2002)
30!> added cholesky based diagonalisation
31!> - 05.2002 added pao method [fawzi]
32!> - parallel FFT (JGH 22.05.2002)
33!> - 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
34!> - started to include more LSD (01.2003,Joost VandeVondele)
35!> - 02.2003 scf_env [fawzi]
36!> - got rid of nrebuild (01.2004, Joost VandeVondele)
37!> - 10.2004 removed pao [fawzi]
38!> - 03.2006 large cleaning action [Joost VandeVondele]
39!> - High-spin ROKS added (05.04.06,MK)
40!> - Mandes (10.2013)
41!> intermediate energy communication with external communicator added
42!> - kpoints (08.2014, JGH)
43!> - unified k-point and gamma-point code (2014.11) [Ole Schuett]
44!> - added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]
45!> \author Matthias Krack (30.04.2001)
46! **************************************************************************************************
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_api, ONLY: dbcsr_copy,&
51 dbcsr_deallocate_matrix,&
52 dbcsr_get_info,&
53 dbcsr_init_p,&
54 dbcsr_p_type,&
55 dbcsr_set,&
56 dbcsr_type
57 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
58 dbcsr_deallocate_matrix_set
59 USE cp_files, ONLY: close_file
60 USE cp_fm_types, ONLY: cp_fm_create,&
61 cp_fm_release,&
62 cp_fm_to_fm,&
63 cp_fm_type
64 USE cp_log_handling, ONLY: cp_add_default_logger,&
65 cp_get_default_logger,&
66 cp_logger_release,&
67 cp_logger_type,&
68 cp_rm_default_logger,&
69 cp_to_string
70 USE cp_output_handling, ONLY: cp_add_iter_level,&
71 cp_iterate,&
72 cp_p_file,&
73 cp_print_key_should_output,&
74 cp_print_key_unit_nr,&
75 cp_rm_iter_level
76 USE cp_result_methods, ONLY: get_results,&
77 test_for_result
78 USE cp_result_types, ONLY: cp_result_type
79 USE ec_env_types, ONLY: energy_correction_type
80 USE input_constants, ONLY: &
81 broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
82 broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
83 cdft2ot, history_guess, ot2cdft, ot_precond_full_all, ot_precond_full_single, &
84 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
85 outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, outer_scf_optimizer_broyden, &
86 outer_scf_optimizer_newton_ls, tblite_scc_mixer_tblite
87 USE input_section_types, ONLY: section_vals_get_subs_vals,&
88 section_vals_type
89 USE kinds, ONLY: default_path_length,&
90 default_string_length,&
91 dp
92 USE kpoint_io, ONLY: write_kpoints_restart
93 USE kpoint_types, ONLY: kpoint_type
94 USE machine, ONLY: m_flush,&
95 m_walltime
96 USE mathlib, ONLY: invert_matrix
97 USE message_passing, ONLY: mp_comm_type,&
98 mp_para_env_type
99 USE particle_types, ONLY: particle_type
100 USE preconditioner, ONLY: prepare_preconditioner,&
101 restart_preconditioner
102 USE pw_env_types, ONLY: pw_env_get,&
103 pw_env_type
104 USE pw_pool_types, ONLY: pw_pool_type
105 USE qs_block_davidson_types, ONLY: block_davidson_deallocate
106 USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
107 create_tmp_logger,&
108 initialize_inverse_jacobian,&
109 prepare_jacobian_stencil,&
110 print_inverse_jacobian,&
111 restart_inverse_jacobian
112 USE qs_cdft_types, ONLY: cdft_control_type
113 USE qs_charge_mixing, ONLY: charge_mixing_scc_error
114 USE qs_charges_types, ONLY: qs_charges_type
115 USE qs_density_matrices, ONLY: calculate_density_matrix
116 USE qs_density_mixing_types, ONLY: gspace_mixing_nr
117 USE qs_diis, ONLY: qs_diis_b_clear,&
118 qs_diis_b_clear_kp,&
119 qs_diis_b_create,&
120 qs_diis_b_create_kp
121 USE qs_energy_types, ONLY: qs_energy_type
122 USE qs_environment_types, ONLY: get_qs_env,&
123 qs_environment_type,&
124 set_qs_env
125 USE qs_integrate_potential, ONLY: integrate_v_rspace
126 USE qs_kind_types, ONLY: qs_kind_type
127 USE qs_ks_methods, ONLY: evaluate_core_matrix_traces,&
128 qs_ks_update_qs_env
129 USE qs_ks_types, ONLY: get_ks_env,&
130 qs_ks_did_change,&
131 qs_ks_env_type
132 USE qs_mo_io, ONLY: write_mo_set_to_restart
133 USE qs_mo_methods, ONLY: make_basis_simple,&
134 make_basis_sm
135 USE qs_mo_occupation, ONLY: set_mo_occupation
136 USE qs_mo_types, ONLY: deallocate_mo_set,&
137 duplicate_mo_set,&
138 get_mo_set,&
139 mo_set_type,&
140 reassign_allocated_mos
141 USE qs_ot, ONLY: qs_ot_new_preconditioner
142 USE qs_ot_scf, ONLY: ot_scf_init,&
143 ot_scf_read_input
144 USE qs_outer_scf, ONLY: outer_loop_gradient,&
145 outer_loop_optimize,&
146 outer_loop_purge_history,&
147 outer_loop_switch,&
148 outer_loop_update_qs_env
149 USE qs_rho_methods, ONLY: qs_rho_update_rho
150 USE qs_rho_types, ONLY: qs_rho_get,&
151 qs_rho_type
152 USE qs_scf_initialization, ONLY: qs_scf_env_initialize
153 USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
154 qs_scf_check_outer_exit,&
155 qs_scf_density_mixing,&
156 qs_scf_inner_finalize,&
157 qs_scf_new_mos,&
158 qs_scf_new_mos_kp,&
159 qs_scf_rho_update,&
160 qs_scf_set_loop_flags
161 USE qs_scf_output, ONLY: qs_scf_cdft_info,&
162 qs_scf_cdft_initial_info,&
163 qs_scf_loop_info,&
164 qs_scf_loop_print,&
165 qs_scf_outer_loop_info,&
166 qs_scf_write_mos
167 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
168 USE qs_scf_types, ONLY: &
169 block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
170 general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
171 smeagol_method_nr, special_diag_method_nr
172 USE qs_wf_history_methods, ONLY: wfi_purge_history,&
173 wfi_update
174 USE scf_control_types, ONLY: scf_control_type
175 USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
176 run_smeagol_emtrans
177 USE tblite_interface, ONLY: tb_get_energy,&
178 tb_native_scc_mixer_active,&
179 tb_scf_mixer_error,&
180 tb_update_charges
181#include "./base/base_uses.f90"
182
183 IMPLICIT NONE
184
185 PRIVATE
186
187 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
188 LOGICAL, PRIVATE :: reuse_precond = .false.
189 LOGICAL, PRIVATE :: used_history = .false.
190
191 PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
192
193CONTAINS
194
195! **************************************************************************************************
196!> \brief perform an scf procedure in the given qs_env
197!> \param qs_env the qs_environment where to perform the scf procedure
198!> \param has_converged ...
199!> \param total_scf_steps ...
200!> \par History
201!> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
202!> \author fawzi
203!> \note
204! **************************************************************************************************
205 SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
206 TYPE(qs_environment_type), POINTER :: qs_env
207 LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
208 INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
209
210 INTEGER :: ihistory, max_scf_tmp, tsteps
211 LOGICAL :: converged, outer_scf_loop, should_stop
212 LOGICAL, SAVE :: first_step_flag = .true.
213 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
214 TYPE(cp_logger_type), POINTER :: logger
215 TYPE(dft_control_type), POINTER :: dft_control
216 TYPE(qs_scf_env_type), POINTER :: scf_env
217 TYPE(scf_control_type), POINTER :: scf_control
218 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
219
220 NULLIFY (scf_env)
221 logger => cp_get_default_logger()
222 cpassert(ASSOCIATED(qs_env))
223 IF (PRESENT(has_converged)) THEN
224 has_converged = .false.
225 END IF
226 IF (PRESENT(total_scf_steps)) THEN
227 total_scf_steps = 0
228 END IF
229 CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
230 dft_control=dft_control, scf_control=scf_control)
231 IF (scf_control%max_scf > 0) THEN
232
233 dft_section => section_vals_get_subs_vals(input, "DFT")
234 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
235
236 IF (.NOT. ASSOCIATED(scf_env)) THEN
237 CALL qs_scf_env_initialize(qs_env, scf_env)
238 ! Moved here from qs_scf_env_initialize to be able to have more scf_env
239 CALL set_qs_env(qs_env, scf_env=scf_env)
240 ELSE
241 CALL qs_scf_env_initialize(qs_env, scf_env)
242 END IF
243
244 IF ((scf_control%density_guess == history_guess) .AND. (first_step_flag)) THEN
245 max_scf_tmp = scf_control%max_scf
246 scf_control%max_scf = 1
247 outer_scf_loop = scf_control%outer_scf%have_scf
248 scf_control%outer_scf%have_scf = .false.
249 END IF
250
251 IF (.NOT. dft_control%qs_control%cdft) THEN
252 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
253 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
254 ELSE
255 ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
256 CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
257 END IF
258
259 ! If SCF has not converged, then we should not start MP2
260 IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
261
262 ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
263 IF (scf_control%outer_scf%have_scf) THEN
264 ihistory = scf_env%outer_scf%iter_count
265 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
266 variable_history=variable_history)
267 ! We only store the latest two values
268 gradient_history(:, 1) = gradient_history(:, 2)
269 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
270 variable_history(:, 1) = variable_history(:, 2)
271 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
272 ! Reset flag
273 IF (used_history) used_history = .false.
274 ! Update a counter and check if the Jacobian should be deallocated
275 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
276 scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
277 IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) >= &
278 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
279 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
280 scf_env%outer_scf%deallocate_jacobian = .true.
281 END IF
282 END IF
283 ! *** add the converged wavefunction to the wavefunction history
284 IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
285 ((scf_control%density_guess /= history_guess) .OR. &
286 (.NOT. first_step_flag))) THEN
287 IF (.NOT. dft_control%qs_control%cdft) THEN
288 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
289 ELSE
290 IF (dft_control%qs_control%cdft_control%should_purge) THEN
291 CALL wfi_purge_history(qs_env)
292 CALL outer_loop_purge_history(qs_env)
293 dft_control%qs_control%cdft_control%should_purge = .false.
294 ELSE
295 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
296 END IF
297 END IF
298 ELSE IF ((scf_control%density_guess == history_guess) .AND. &
299 (first_step_flag)) THEN
300 scf_control%max_scf = max_scf_tmp
301 scf_control%outer_scf%have_scf = outer_scf_loop
302 first_step_flag = .false.
303 END IF
304
305 ! *** compute properties that depend on the converged wavefunction
306 IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
307
308 ! *** SMEAGOL interface ***
309 IF (.NOT. (should_stop)) THEN
310 ! compute properties that depend on the converged wavefunction ..
311 CALL run_smeagol_emtrans(qs_env, last=.true., iter=0)
312 ! .. or save matrices related to bulk leads
313 CALL run_smeagol_bulktrans(qs_env)
314 END IF
315
316 ! *** cleanup
317 CALL scf_env_cleanup(scf_env)
318 IF (dft_control%qs_control%cdft) &
319 CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
320
321 IF (PRESENT(has_converged)) THEN
322 has_converged = converged
323 END IF
324 IF (PRESENT(total_scf_steps)) THEN
325 total_scf_steps = tsteps
326 END IF
327
328 END IF
329
330 END SUBROUTINE scf
331
332! **************************************************************************************************
333!> \brief perform an scf loop
334!> \param scf_env the scf_env where to perform the scf procedure
335!> \param scf_control ...
336!> \param qs_env the qs_env, the scf_env lives in
337!> \param converged will be true / false if converged is reached
338!> \param should_stop ...
339!> \param total_scf_steps ...
340!> \par History
341!> long history, see cvs and qs_scf module history
342!> 02.2003 introduced scf_env [fawzi]
343!> 09.2005 Frozen density approximation [TdK]
344!> 06.2007 Check for SCF iteration count early [jgh]
345!> 10.2019 switch_surf_dip [SGh]
346!> \author Matthias Krack
347!> \note
348! **************************************************************************************************
349 SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
350
351 TYPE(qs_scf_env_type), POINTER :: scf_env
352 TYPE(scf_control_type), POINTER :: scf_control
353 TYPE(qs_environment_type), POINTER :: qs_env
354 LOGICAL, INTENT(OUT) :: converged, should_stop
355 INTEGER, INTENT(OUT) :: total_scf_steps
356
357 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_env_do_scf'
358
359 CHARACTER(LEN=default_string_length) :: description, name
360 INTEGER :: ext_master_id, handle, handle2, i_tmp, &
361 ic, ispin, iter_count, output_unit, &
362 scf_energy_message_tag, total_steps
363 LOGICAL :: density_full_step, diis_step, do_kpoints, energy_only, exit_inner_loop, &
364 exit_outer_loop, inner_loop_converged, internal_tblite_density_full_step, &
365 internal_tblite_mixer, just_energy, outer_loop_converged, tblite_native_mixer
366 REAL(kind=dp) :: t1, t2
367 REAL(kind=dp), DIMENSION(3) :: res_val_3
368 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
369 TYPE(cp_logger_type), POINTER :: logger
370 TYPE(cp_result_type), POINTER :: results
371 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
372 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
373 TYPE(dft_control_type), POINTER :: dft_control
374 TYPE(energy_correction_type), POINTER :: ec_env
375 TYPE(kpoint_type), POINTER :: kpoints
376 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
377 TYPE(mp_comm_type) :: external_comm
378 TYPE(mp_para_env_type), POINTER :: para_env
379 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
380 TYPE(pw_env_type), POINTER :: pw_env
381 TYPE(qs_charges_type), POINTER :: qs_charges
382 TYPE(qs_energy_type), POINTER :: energy
383 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
384 TYPE(qs_ks_env_type), POINTER :: ks_env
385 TYPE(qs_rho_type), POINTER :: rho
386 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
387
388 CALL timeset(routinen, handle)
389
390 NULLIFY (dft_control, rho, energy, &
391 logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
392 particle_set, dft_section, input, &
393 scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
394
395 cpassert(ASSOCIATED(scf_env))
396 cpassert(ASSOCIATED(qs_env))
397
398 logger => cp_get_default_logger()
399 t1 = m_walltime()
400
401 CALL get_qs_env(qs_env=qs_env, &
402 energy=energy, &
403 particle_set=particle_set, &
404 qs_charges=qs_charges, &
405 ks_env=ks_env, &
406 atomic_kind_set=atomic_kind_set, &
407 qs_kind_set=qs_kind_set, &
408 rho=rho, &
409 mos=mos, &
410 input=input, &
411 dft_control=dft_control, &
412 do_kpoints=do_kpoints, &
413 kpoints=kpoints, &
414 results=results, &
415 pw_env=pw_env, &
416 para_env=para_env)
417 tblite_native_mixer = dft_control%qs_control%xtb_control%do_tblite .AND. &
418 scf_env%method /= ot_method_nr .AND. &
419 tb_native_scc_mixer_active(dft_control)
420 internal_tblite_mixer = (dft_control%qs_control%dftb .AND. &
421 dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) .OR. &
422 (dft_control%qs_control%xtb .AND. &
423 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
424 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite)
425 internal_tblite_density_full_step = dft_control%qs_control%xtb .AND. &
426 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
427 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite
428
429 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
430
431 dft_section => section_vals_get_subs_vals(input, "DFT")
432 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
433
434 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
435 extension=".scfLog")
436
437 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
438 "SCF WAVEFUNCTION OPTIMIZATION"
439
440 ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
441 IF (dft_control%switch_surf_dip) THEN
442 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
443 DO ispin = 1, dft_control%nspins
444 CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
445 END DO
446 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
447 "COPIED mos_last_converged ---> mos"
448 END IF
449
450 IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
451 WRITE (unit=output_unit, &
452 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
453 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
454 repeat("-", 78)
455 END IF
456 CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
457
458 ! check for external communicator and if the intermediate energy should be sent
459 res_val_3(:) = -1.0_dp
460 description = "[EXT_SCF_ENER_COMM]"
461 IF (test_for_result(results, description=description)) THEN
462 CALL get_results(results, description=description, &
463 values=res_val_3, n_entries=i_tmp)
464 cpassert(i_tmp == 3)
465 IF (all(res_val_3(:) <= 0.0)) &
466 CALL cp_abort(__location__, &
467 " Trying to access result ("//trim(description)// &
468 ") which is not correctly stored.")
469 CALL external_comm%set_handle(nint(res_val_3(1)))
470 END IF
471 ext_master_id = nint(res_val_3(2))
472 scf_energy_message_tag = nint(res_val_3(3))
473
474 ! *** outer loop of the scf, can treat other variables,
475 ! *** such as lagrangian multipliers
476 scf_env%outer_scf%iter_count = 0
477 iter_count = 0
478 total_steps = 0
479 energy%tot_old = 0.0_dp
480
481 scf_outer_loop: DO
482
483 CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
484 scf_section=scf_section)
485
486 CALL qs_scf_set_loop_flags(scf_env, diis_step, &
487 energy_only, just_energy, exit_inner_loop)
488
489 ! decide whether to switch off dipole correction for convergence purposes
490 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
491 IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
492 (scf_env%outer_scf%iter_count > floor(scf_control%outer_scf%max_scf/2.0_dp))) THEN
493 IF (dft_control%switch_surf_dip) THEN
494 dft_control%surf_dip_correct_switch = .false.
495 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
496 "SURFACE DIPOLE CORRECTION switched off"
497 END IF
498 END IF
499
500 scf_loop: DO
501
502 CALL timeset(routinen//"_inner_loop", handle2)
503
504 IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
505 iter_count = iter_count + 1
506 CALL cp_iterate(logger%iter_info, last=.false., iter_nr=iter_count)
507
508 IF (output_unit > 0) CALL m_flush(output_unit)
509
510 total_steps = total_steps + 1
511 just_energy = energy_only
512
513 CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
514 calculate_forces=.false.)
515
516 ! print 'heavy weight' or relatively expensive quantities
517 CALL qs_scf_loop_print(qs_env, scf_env, para_env)
518
519 IF (do_kpoints) THEN
520 ! kpoints
521 IF (dft_control%hairy_probes .EQV. .true.) THEN
522 scf_control%smear%do_smear = .false.
523 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe)
524 ELSE
525 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
526 END IF
527 ELSE
528 ! Gamma points only
529 IF (dft_control%hairy_probes .EQV. .true.) THEN
530 scf_control%smear%do_smear = .false.
531 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
532 dft_control%probe)
533 ELSE
534 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
535 END IF
536 END IF
537
538 ! Print requested MO information (can be computationally expensive with OT)
539 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.false.)
540
541 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
542 IF (scf_env%method == ot_method_nr) THEN
543 CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .false., .true.)
544 CALL evaluate_core_matrix_traces(qs_env)
545 ELSE
546 cpassert(scf_env%mixing_method > 0)
547 CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .false., .false.)
548 CALL evaluate_core_matrix_traces(qs_env, rho_ao_ext=scf_env%p_mix_new)
549 END IF
550 CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
551 END IF
552
553 density_full_step = diis_step .OR. tblite_native_mixer .OR. internal_tblite_density_full_step
554 CALL qs_scf_density_mixing(scf_env, rho, para_env, density_full_step)
555 IF (dft_control%qs_control%xtb_control%do_tblite .AND. &
556 .NOT. (dft_control%qs_control%do_ls_scf .OR. scf_control%use_ot)) THEN
557 scf_env%iter_delta = max(scf_env%iter_delta, &
558 tb_scf_mixer_error(dft_control, qs_env%tb_tblite, &
559 scf_control%eps_scf))
560 END IF
561 IF (dft_control%qs_control%dftb .OR. &
562 (dft_control%qs_control%xtb .AND. .NOT. dft_control%qs_control%xtb_control%do_tblite)) THEN
563 scf_env%iter_delta = max(scf_env%iter_delta, &
564 charge_mixing_scc_error(scf_env%mixing_store, scf_control%eps_scf))
565 END IF
566 IF (tblite_native_mixer) THEN
567 scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
568 scf_env%iter_method = "TBLite/Diag"
569 ELSEIF (internal_tblite_mixer) THEN
570 scf_env%iter_method = "TBLite/Diag"
571 IF (dft_control%qs_control%dftb) THEN
572 scf_env%iter_param = dft_control%qs_control%dftb_control%tblite_mixer_damping
573 ELSE
574 scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
575 END IF
576 END IF
577
578 t2 = m_walltime()
579
580 CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
581
582 IF (.NOT. just_energy) energy%tot_old = energy%total
583
584 ! check for external communicator and if the intermediate energy should be sent
585 IF (scf_energy_message_tag > 0) THEN
586 CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
587 END IF
588
589 CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
590 exit_inner_loop, inner_loop_converged, output_unit)
591
592 ! In case we decide to exit we perform few more check to see if this one
593 ! is really the last SCF step
594 IF (exit_inner_loop) THEN
595
596 CALL qs_scf_inner_finalize(scf_env, qs_env, density_full_step, output_unit)
597
598 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
599 outer_loop_converged, exit_outer_loop)
600
601 ! Let's tag the last SCF cycle so we can print informations only of the last step
602 IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.true., iter_nr=iter_count)
603
604 END IF
605
606 IF (do_kpoints) THEN
607 CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
608 ELSE
609 ! Write wavefunction restart file
610 IF (scf_env%method == ot_method_nr) THEN
611 ! With OT: provide the Kohn-Sham matrix for the calculation of the MO eigenvalues
612 CALL get_ks_env(ks_env=ks_env, matrix_ks=matrix_ks)
613 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set, &
614 matrix_ks=matrix_ks)
615 ELSE
616 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
617 END IF
618
619 END IF
620
621 ! Exit if we have finished with the SCF inner loop
622 IF (exit_inner_loop) THEN
623 CALL timestop(handle2)
624 EXIT scf_loop
625 END IF
626
627 IF (.NOT. btest(cp_print_key_should_output(logger%iter_info, &
628 scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
629 t1 = m_walltime()
630
631 ! mixing methods have the new density matrix in p_mix_new
632 IF (scf_env%mixing_method > 0) THEN
633 DO ic = 1, SIZE(rho_ao_kp, 2)
634 DO ispin = 1, dft_control%nspins
635 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
636 CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
637 END DO
638 END DO
639 END IF
640
641 CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
642 mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
643
644 CALL timestop(handle2)
645
646 END DO scf_loop
647
648 IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
649
650 ! In case we use the OUTER SCF loop let's print some info..
651 CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
652 energy, total_steps, should_stop, outer_loop_converged)
653
654 ! Save MOs to converged MOs if outer_loop_converged and surf_dip_correct_switch is true
655 IF (exit_outer_loop) THEN
656 IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
657 (dft_control%surf_dip_correct_switch)) THEN
658 DO ispin = 1, dft_control%nspins
659 CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
660 END DO
661 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
662 "COPIED mos ---> mos_last_converged"
663 END IF
664 END IF
665
666 IF (exit_outer_loop) EXIT scf_outer_loop
667
668 !
669 CALL outer_loop_optimize(scf_env, scf_control)
670 CALL outer_loop_update_qs_env(qs_env, scf_env)
671 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
672
673 END DO scf_outer_loop
674
675 converged = inner_loop_converged .AND. outer_loop_converged
676 total_scf_steps = total_steps
677
678 IF (dft_control%qs_control%cdft) &
679 dft_control%qs_control%cdft_control%total_steps = &
680 dft_control%qs_control%cdft_control%total_steps + total_steps
681
682 IF (.NOT. converged) THEN
683 IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
684 CALL cp_warn(__location__, "SCF run NOT converged")
685 ELSE
686 CALL cp_abort(__location__, &
687 "SCF run NOT converged. To continue the calculation "// &
688 "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
689 END IF
690 END IF
691
692 ! Skip Harris functional calculation if ground-state is NOT converged
693 IF (qs_env%energy_correction) THEN
694 CALL get_qs_env(qs_env, ec_env=ec_env)
695 ec_env%do_skip = .false.
696 IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .true.
697 END IF
698
699 ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
700 DO ispin = 1, SIZE(mos) !fm -> dbcsr
701 IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
702 IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
703 cpabort("mo_coeff_b is not allocated") !fm->dbcsr
704 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
705 mos(ispin)%mo_coeff) !fm -> dbcsr
706 END IF !fm->dbcsr
707 END DO !fm -> dbcsr
708
709 CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
710 CALL timestop(handle)
711
712 END SUBROUTINE scf_env_do_scf
713
714! **************************************************************************************************
715!> \brief inits those objects needed if you want to restart the scf with, say
716!> only a new initial guess, or different density functional or ...
717!> this will happen just before the scf loop starts
718!> \param scf_env ...
719!> \param qs_env ...
720!> \param scf_section ...
721!> \par History
722!> 03.2006 created [Joost VandeVondele]
723! **************************************************************************************************
724 SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
725
726 TYPE(qs_scf_env_type), POINTER :: scf_env
727 TYPE(qs_environment_type), POINTER :: qs_env
728 TYPE(section_vals_type), POINTER :: scf_section
729
730 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_scf_loop'
731
732 INTEGER :: handle, ispin, nmo, number_of_ot_envs
733 LOGICAL :: do_kpoints, do_rotation, &
734 has_unit_metric, is_full_all
735 TYPE(cp_fm_type), POINTER :: mo_coeff
736 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
737 TYPE(dbcsr_type), POINTER :: orthogonality_metric
738 TYPE(dft_control_type), POINTER :: dft_control
739 TYPE(kpoint_type), POINTER :: kpoints
740 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
741 TYPE(scf_control_type), POINTER :: scf_control
742
743 CALL timeset(routinen, handle)
744
745 NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
746
747 cpassert(ASSOCIATED(scf_env))
748 cpassert(ASSOCIATED(qs_env))
749
750 CALL get_qs_env(qs_env=qs_env, &
751 scf_control=scf_control, &
752 dft_control=dft_control, &
753 do_kpoints=do_kpoints, &
754 kpoints=kpoints, &
755 mos=mos)
756
757 ! if using mo_coeff_b then copy to fm
758 DO ispin = 1, SIZE(mos) !fm->dbcsr
759 IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
760 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
761 END IF !fm->dbcsr
762 END DO !fm->dbcsr
763
764 ! this just guarantees that all mo_occupations match the eigenvalues, if smear
765 DO ispin = 1, dft_control%nspins
766 ! do not reset mo_occupations if the maximum overlap method is in use
767 IF (.NOT. scf_control%diagonalization%mom) THEN
768 !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
769 !and switches off the standard smearing
770 IF (dft_control%hairy_probes .EQV. .true.) THEN
771 IF (scf_env%outer_scf%iter_count > 0) THEN
772 scf_control%smear%do_smear = .false.
773 CALL set_mo_occupation(mo_set=mos(ispin), &
774 smear=scf_control%smear, &
775 probe=dft_control%probe)
776 END IF
777 ELSE
778 CALL set_mo_occupation(mo_set=mos(ispin), &
779 smear=scf_control%smear)
780 END IF
781 END IF
782 END DO
783
784 SELECT CASE (scf_env%method)
785 CASE DEFAULT
786
787 cpabort("Unknown SCF method <"//trim(cp_to_string(scf_env%method))//"> found. Check the code!")
788
789 CASE (filter_matrix_diag_method_nr)
790
791 IF (.NOT. scf_env%skip_diis) THEN
792 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
793 ALLOCATE (scf_env%scf_diis_buffer)
794 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
795 END IF
796 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
797 END IF
798
799 CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
800 IF (.NOT. scf_env%skip_diis) THEN
801 IF (do_kpoints) THEN
802 IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
803 ALLOCATE (kpoints%scf_diis_buffer)
804 CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
805 END IF
806 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
807 ELSE
808 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
809 ALLOCATE (scf_env%scf_diis_buffer)
810 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
811 END IF
812 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
813 END IF
814 END IF
815
816 CASE (ot_diag_method_nr)
817 CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
818
819 IF (.NOT. scf_env%skip_diis) THEN
820 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
821 ALLOCATE (scf_env%scf_diis_buffer)
822 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
823 END IF
824 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
825 END IF
826
827 ! disable DFTB and SE for now
828 IF (dft_control%qs_control%dftb .OR. &
829 dft_control%qs_control%xtb .OR. &
830 dft_control%qs_control%semi_empirical) THEN
831 cpabort("DFTB and SE not available with OT/DIAG")
832 END IF
833
834 ! if an old preconditioner is still around (i.e. outer SCF is active),
835 ! remove it if this could be worthwhile
836 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
837 scf_control%diagonalization%ot_settings%preconditioner_type, &
838 dft_control%nspins)
839
840 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
841 scf_control%diagonalization%ot_settings%preconditioner_type, &
842 scf_control%diagonalization%ot_settings%precond_solver_type, &
843 scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
844
845 CASE (block_davidson_diag_method_nr)
846 ! Preconditioner initialized within the loop, when required
847 CASE (ot_method_nr)
848 CALL get_qs_env(qs_env, &
849 has_unit_metric=has_unit_metric, &
850 matrix_s=matrix_s, &
851 matrix_ks=matrix_ks)
852
853 ! reortho the wavefunctions if we are having an outer scf and
854 ! this is not the first iteration
855 ! this is useful to avoid the build-up of numerical noise
856 ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
857 IF (scf_control%do_outer_scf_reortho) THEN
858 IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
859 IF (scf_env%outer_scf%iter_count > 0) THEN
860 DO ispin = 1, dft_control%nspins
861 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
862 IF (has_unit_metric) THEN
863 CALL make_basis_simple(mo_coeff, nmo)
864 ELSE
865 CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
866 END IF
867 END DO
868 END IF
869 END IF
870 ELSE
871 ! dont need any dirty trick for the numerically stable irac algorithm.
872 END IF
873
874 IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
875
876 ! restricted calculations require just one set of OT orbitals
877 number_of_ot_envs = dft_control%nspins
878 IF (dft_control%restricted) number_of_ot_envs = 1
879
880 ALLOCATE (scf_env%qs_ot_env(number_of_ot_envs))
881
882 ! XXX Joost XXX should disentangle reading input from this part
883 IF (scf_env%outer_scf%iter_count > 0) THEN
884 IF (scf_env%iter_delta < scf_control%eps_diis) THEN
885 scf_env%qs_ot_env(1)%settings%ot_state = 1
886 END IF
887 END IF
888 !
889 CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
890 !
891 IF (scf_env%outer_scf%iter_count > 0) THEN
892 IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
893 scf_control%max_scf = max(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
894 scf_control%max_scf)
895 END IF
896 END IF
897
898 ! keep a note that we are restricted
899 IF (dft_control%restricted) THEN
900 scf_env%qs_ot_env(1)%restricted = .true.
901 ! requires rotation
902 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
903 CALL cp_abort(__location__, &
904 "Restricted calculation with OT requires orbital rotation. Please "// &
905 "activate the OT%ROTATION keyword!")
906 ELSE
907 scf_env%qs_ot_env(:)%restricted = .false.
908 END IF
909
910 ! this will rotate the MOs to be eigen states, which is not compatible with rotation
911 ! e.g. mo_derivs here do not yet include potentially different occupations numbers
912 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
913 ! only full all needs rotation
914 is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
915 IF (do_rotation .AND. is_full_all) &
916 cpabort('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
917
918 ! might need the KS matrix to init properly
919 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., &
920 calculate_forces=.false.)
921
922 ! if an old preconditioner is still around (i.e. outer SCF is active),
923 ! remove it if this could be worthwhile
924 IF (.NOT. reuse_precond) &
925 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
926 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
927 dft_control%nspins)
928
929 !
930 ! preconditioning still needs to be done correctly with has_unit_metric
931 ! notice that a big part of the preconditioning (S^-1) is fine anyhow
932 !
933 IF (has_unit_metric) THEN
934 NULLIFY (orthogonality_metric)
935 ELSE
936 orthogonality_metric => matrix_s(1)%matrix
937 END IF
938
939 IF (.NOT. reuse_precond) &
940 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
941 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
942 scf_env%qs_ot_env(1)%settings%precond_solver_type, &
943 scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
944 has_unit_metric=has_unit_metric, &
945 chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
946 IF (reuse_precond) reuse_precond = .false.
947
948 CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
949 broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
950 qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
951
952 SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
953 CASE (ot_precond_none)
954 CASE (ot_precond_full_all, ot_precond_full_single_inverse)
955 DO ispin = 1, SIZE(scf_env%qs_ot_env)
956 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
957 scf_env%ot_preconditioner(ispin)%preconditioner)
958 END DO
959 CASE (ot_precond_s_inverse, ot_precond_full_single)
960 DO ispin = 1, SIZE(scf_env%qs_ot_env)
961 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
962 scf_env%ot_preconditioner(1)%preconditioner)
963 END DO
964 CASE DEFAULT
965 DO ispin = 1, SIZE(scf_env%qs_ot_env)
966 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
967 scf_env%ot_preconditioner(1)%preconditioner)
968 END DO
969 END SELECT
970 END IF
971
972 ! if we have non-uniform occupations we should be using rotation
973 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
974 DO ispin = 1, SIZE(mos)
975 IF (.NOT. mos(ispin)%uniform_occupation) THEN
976 cpassert(do_rotation)
977 END IF
978 END DO
979 END SELECT
980
981 ! another safety check
982 IF (dft_control%low_spin_roks) THEN
983 cpassert(scf_env%method == ot_method_nr)
984 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
985 cpassert(do_rotation)
986 END IF
987
988 CALL timestop(handle)
989
990 END SUBROUTINE init_scf_loop
991
992! **************************************************************************************************
993!> \brief perform cleanup operations (like releasing temporary storage)
994!> at the end of the scf
995!> \param scf_env ...
996!> \par History
997!> 02.2003 created [fawzi]
998!> \author fawzi
999! **************************************************************************************************
1000 SUBROUTINE scf_env_cleanup(scf_env)
1001 TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
1002
1003 CHARACTER(len=*), PARAMETER :: routinen = 'scf_env_cleanup'
1004
1005 INTEGER :: handle
1006
1007 CALL timeset(routinen, handle)
1008
1009 ! Release SCF work storage
1010 CALL cp_fm_release(scf_env%scf_work1)
1011
1012 IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
1013 CALL cp_fm_release(scf_env%scf_work1_red)
1014 END IF
1015 IF (ASSOCIATED(scf_env%scf_work2)) THEN
1016 CALL cp_fm_release(scf_env%scf_work2)
1017 DEALLOCATE (scf_env%scf_work2)
1018 NULLIFY (scf_env%scf_work2)
1019 END IF
1020 IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
1021 CALL cp_fm_release(scf_env%scf_work2_red)
1022 DEALLOCATE (scf_env%scf_work2_red)
1023 NULLIFY (scf_env%scf_work2_red)
1024 END IF
1025 IF (ASSOCIATED(scf_env%ortho)) THEN
1026 CALL cp_fm_release(scf_env%ortho)
1027 DEALLOCATE (scf_env%ortho)
1028 NULLIFY (scf_env%ortho)
1029 END IF
1030 IF (ASSOCIATED(scf_env%ortho_red)) THEN
1031 CALL cp_fm_release(scf_env%ortho_red)
1032 DEALLOCATE (scf_env%ortho_red)
1033 NULLIFY (scf_env%ortho_red)
1034 END IF
1035 IF (ASSOCIATED(scf_env%ortho_m1)) THEN
1036 CALL cp_fm_release(scf_env%ortho_m1)
1037 DEALLOCATE (scf_env%ortho_m1)
1038 NULLIFY (scf_env%ortho_m1)
1039 END IF
1040 IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
1041 CALL cp_fm_release(scf_env%ortho_m1_red)
1042 DEALLOCATE (scf_env%ortho_m1_red)
1043 NULLIFY (scf_env%ortho_m1_red)
1044 END IF
1045
1046 IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
1047 CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
1048 END IF
1049 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
1050 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
1051 END IF
1052 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
1053 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
1054 END IF
1055
1056 IF (ASSOCIATED(scf_env%p_mix_new)) THEN
1057 CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
1058 END IF
1059
1060 IF (ASSOCIATED(scf_env%p_delta)) THEN
1061 CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
1062 END IF
1063
1064 ! Method dependent cleanup
1065 SELECT CASE (scf_env%method)
1066 CASE (ot_method_nr)
1067 !
1068 CASE (ot_diag_method_nr)
1069 !
1070 CASE (general_diag_method_nr)
1071 !
1072 CASE (special_diag_method_nr)
1073 !
1074 CASE (block_krylov_diag_method_nr)
1075 CASE (block_davidson_diag_method_nr)
1076 CALL block_davidson_deallocate(scf_env%block_davidson_env)
1077 CASE (filter_matrix_diag_method_nr)
1078 !
1079 CASE (smeagol_method_nr)
1080 !
1081 CASE DEFAULT
1082 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
1083 END SELECT
1084
1085 IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
1086 DEALLOCATE (scf_env%outer_scf%variables)
1087 END IF
1088 IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
1089 DEALLOCATE (scf_env%outer_scf%count)
1090 END IF
1091 IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
1092 DEALLOCATE (scf_env%outer_scf%gradient)
1093 END IF
1094 IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
1095 DEALLOCATE (scf_env%outer_scf%energy)
1096 END IF
1097 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
1098 scf_env%outer_scf%deallocate_jacobian) THEN
1099 DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1100 END IF
1101
1102 CALL timestop(handle)
1103
1104 END SUBROUTINE scf_env_cleanup
1105
1106! **************************************************************************************************
1107!> \brief perform a CDFT scf procedure in the given qs_env
1108!> \param qs_env the qs_environment where to perform the scf procedure
1109!> \param should_stop flag determining if calculation should stop
1110!> \par History
1111!> 12.2015 Created
1112!> \author Nico Holmberg
1113! **************************************************************************************************
1114 SUBROUTINE cdft_scf(qs_env, should_stop)
1115 TYPE(qs_environment_type), POINTER :: qs_env
1116 LOGICAL, INTENT(OUT) :: should_stop
1117
1118 CHARACTER(len=*), PARAMETER :: routinen = 'cdft_scf'
1119
1120 INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1121 output_unit, tsteps
1122 LOGICAL :: cdft_loop_converged, converged, &
1123 exit_cdft_loop, first_iteration, &
1124 my_uocc, uniform_occupation
1125 REAL(kind=dp), DIMENSION(:), POINTER :: mo_occupations
1126 TYPE(cdft_control_type), POINTER :: cdft_control
1127 TYPE(cp_logger_type), POINTER :: logger
1128 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1129 TYPE(dft_control_type), POINTER :: dft_control
1130 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1131 TYPE(pw_env_type), POINTER :: pw_env
1132 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1133 TYPE(qs_energy_type), POINTER :: energy
1134 TYPE(qs_ks_env_type), POINTER :: ks_env
1135 TYPE(qs_rho_type), POINTER :: rho
1136 TYPE(qs_scf_env_type), POINTER :: scf_env
1137 TYPE(scf_control_type), POINTER :: scf_control
1138 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1139
1140 NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1141 dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1142 input, scf_section, scf_control, mos, mo_occupations)
1143 logger => cp_get_default_logger()
1144
1145 cpassert(ASSOCIATED(qs_env))
1146 CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1147 dft_control=dft_control, scf_control=scf_control, &
1148 ks_env=ks_env, input=input)
1149
1150 CALL timeset(routinen//"_loop", handle)
1151 dft_section => section_vals_get_subs_vals(input, "DFT")
1152 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1153 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1154 extension=".scfLog")
1155 first_iteration = .true.
1156
1157 cdft_control => dft_control%qs_control%cdft_control
1158
1159 scf_env%outer_scf%iter_count = 0
1160 cdft_control%total_steps = 0
1161
1162 ! Write some info about the CDFT calculation
1163 IF (output_unit > 0) THEN
1164 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1165 "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1166 CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1167 END IF
1168 IF (cdft_control%reuse_precond) THEN
1169 reuse_precond = .false.
1170 cdft_control%nreused = 0
1171 END IF
1172 cdft_outer_loop: DO
1173 ! Change outer_scf settings to OT settings
1174 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1175 ! Solve electronic structure with fixed value of constraint
1176 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1177 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1178 ! Decide whether to reuse the preconditioner on the next iteration
1179 IF (cdft_control%reuse_precond) THEN
1180 ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1181 ! usually this means that the electronic structure has already converged to the correct state
1182 ! but the constraint optimizer keeps jumping over the optimal solution
1183 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1184 .AND. cdft_control%total_steps /= 1) &
1185 cdft_control%nreused = cdft_control%nreused - 1
1186 ! SCF converged in less than precond_freq steps
1187 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count <= cdft_control%precond_freq .AND. &
1188 cdft_control%total_steps /= 1 .AND. cdft_control%nreused < cdft_control%max_reuse) THEN
1189 reuse_precond = .true.
1190 cdft_control%nreused = cdft_control%nreused + 1
1191 ELSE
1192 reuse_precond = .false.
1193 cdft_control%nreused = 0
1194 END IF
1195 END IF
1196 ! Update history purging counters
1197 IF (first_iteration .AND. cdft_control%purge_history) THEN
1198 cdft_control%istep = cdft_control%istep + 1
1199 IF (scf_env%outer_scf%iter_count > 1) THEN
1200 cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1201 IF (cdft_control%nbad_conv >= cdft_control%purge_freq .AND. &
1202 cdft_control%istep >= cdft_control%purge_offset) THEN
1203 cdft_control%nbad_conv = 0
1204 cdft_control%istep = 0
1205 cdft_control%should_purge = .true.
1206 END IF
1207 END IF
1208 END IF
1209 first_iteration = .false.
1210 ! Change outer_scf settings to CDFT settings
1211 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1212 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1213 cdft_loop_converged, exit_cdft_loop)
1214 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1215 energy, cdft_control%total_steps, &
1216 should_stop, cdft_loop_converged, cdft_loop=.true.)
1217 IF (exit_cdft_loop) EXIT cdft_outer_loop
1218 ! Check if the inverse Jacobian needs to be calculated
1219 CALL qs_calculate_inverse_jacobian(qs_env)
1220 ! Check if a line search should be performed to find an optimal step size for the optimizer
1221 CALL qs_cdft_line_search(qs_env)
1222 ! Optimize constraint
1223 CALL outer_loop_optimize(scf_env, scf_control)
1224 CALL outer_loop_update_qs_env(qs_env, scf_env)
1225 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1226 END DO cdft_outer_loop
1227
1228 cdft_control%ienergy = cdft_control%ienergy + 1
1229
1230 ! Store needed arrays for ET coupling calculation
1231 IF (cdft_control%do_et) THEN
1232 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1233 nvar = SIZE(cdft_control%target)
1234 ! Matrix representation of weight function
1235 ALLOCATE (cdft_control%wmat(nvar))
1236 DO ivar = 1, nvar
1237 CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1238 CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1239 name="ET_RESTRAINT_MATRIX")
1240 CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1241 CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1242 hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1243 calculate_forces=.false., &
1244 gapw=dft_control%qs_control%gapw)
1245 END DO
1246 ! Overlap matrix
1247 CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1248 CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1249 name="OVERLAP")
1250 ! Molecular orbital coefficients
1251 NULLIFY (cdft_control%mo_coeff)
1252 ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1253 DO ispin = 1, dft_control%nspins
1254 CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1255 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1256 name="MO_COEFF_A"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
1257 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1258 cdft_control%mo_coeff(ispin))
1259 END DO
1260 ! Density matrix
1261 IF (cdft_control%calculate_metric) THEN
1262 CALL get_qs_env(qs_env, rho=rho)
1263 CALL qs_rho_get(rho, rho_ao=rho_ao)
1264 ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1265 DO ispin = 1, dft_control%nspins
1266 NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1267 CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1268 CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1269 name="DENSITY MATRIX")
1270 END DO
1271 END IF
1272 ! Copy occupation numbers if non-uniform occupation
1273 uniform_occupation = .true.
1274 DO ispin = 1, dft_control%nspins
1275 CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1276 uniform_occupation = uniform_occupation .AND. my_uocc
1277 END DO
1278 IF (.NOT. uniform_occupation) THEN
1279 ALLOCATE (cdft_control%occupations(dft_control%nspins))
1280 DO ispin = 1, dft_control%nspins
1281 CALL get_mo_set(mo_set=mos(ispin), &
1282 nmo=nmo, &
1283 occupation_numbers=mo_occupations)
1284 ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1285 cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1286 END DO
1287 END IF
1288 END IF
1289
1290 ! Deallocate constraint storage if forces are not needed
1291 ! In case of a simulation with multiple force_evals,
1292 ! deallocate only if weight function should not be copied to different force_evals
1293 IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1294 CALL get_qs_env(qs_env, pw_env=pw_env)
1295 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1296 DO iatom = 1, SIZE(cdft_control%group)
1297 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1298 DEALLOCATE (cdft_control%group(iatom)%weight)
1299 END DO
1300 IF (cdft_control%atomic_charges) THEN
1301 DO iatom = 1, cdft_control%natoms
1302 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1303 END DO
1304 DEALLOCATE (cdft_control%charge)
1305 END IF
1306 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1307 cdft_control%becke_control%cavity_confine) THEN
1308 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1309 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1310 ELSE
1311 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1312 END IF
1313 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1314 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1315 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1316 END IF
1317 END IF
1318 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1319 cdft_control%need_pot = .true.
1320 cdft_control%external_control = .false.
1321 END IF
1322
1323 CALL timestop(handle)
1324
1325 END SUBROUTINE cdft_scf
1326
1327! **************************************************************************************************
1328!> \brief perform cleanup operations for cdft_control
1329!> \param cdft_control container for the external CDFT SCF loop variables
1330!> \par History
1331!> 12.2015 created [Nico Holmberg]
1332!> \author Nico Holmberg
1333! **************************************************************************************************
1334 SUBROUTINE cdft_control_cleanup(cdft_control)
1335 TYPE(cdft_control_type), POINTER :: cdft_control
1336
1337 IF (ASSOCIATED(cdft_control%constraint%variables)) &
1338 DEALLOCATE (cdft_control%constraint%variables)
1339 IF (ASSOCIATED(cdft_control%constraint%count)) &
1340 DEALLOCATE (cdft_control%constraint%count)
1341 IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1342 DEALLOCATE (cdft_control%constraint%gradient)
1343 IF (ASSOCIATED(cdft_control%constraint%energy)) &
1344 DEALLOCATE (cdft_control%constraint%energy)
1345 IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1346 cdft_control%constraint%deallocate_jacobian) &
1347 DEALLOCATE (cdft_control%constraint%inv_jacobian)
1348
1349 END SUBROUTINE cdft_control_cleanup
1350
1351! **************************************************************************************************
1352!> \brief Calculates the finite difference inverse Jacobian
1353!> \param qs_env the qs_environment_type where to compute the Jacobian
1354!> \par History
1355!> 01.2017 created [Nico Holmberg]
1356! **************************************************************************************************
1357 SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1358 TYPE(qs_environment_type), POINTER :: qs_env
1359
1360 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_calculate_inverse_jacobian'
1361
1362 CHARACTER(len=default_path_length) :: project_name
1363 INTEGER :: counter, handle, i, ispin, iter_count, &
1364 iwork, j, max_scf, nspins, nsteps, &
1365 nvar, nwork, output_unit, pwork, &
1366 tsteps, twork
1367 LOGICAL :: converged, explicit_jacobian, &
1368 should_build, should_stop, &
1369 use_md_history
1370 REAL(kind=dp) :: inv_error, step_size
1371 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1372 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1373 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1374 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1375 TYPE(cdft_control_type), POINTER :: cdft_control
1376 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1377 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1378 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1379 TYPE(dft_control_type), POINTER :: dft_control
1380 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1381 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1382 TYPE(mp_para_env_type), POINTER :: para_env
1383 TYPE(qs_energy_type), POINTER :: energy_qs
1384 TYPE(qs_ks_env_type), POINTER :: ks_env
1385 TYPE(qs_rho_type), POINTER :: rho
1386 TYPE(qs_scf_env_type), POINTER :: scf_env
1387 TYPE(scf_control_type), POINTER :: scf_control
1388
1389 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1390 ks_env, scf_env, scf_control, dft_control, cdft_control, &
1391 inv_jacobian, para_env, tmp_logger, energy_qs)
1392 logger => cp_get_default_logger()
1393
1394 cpassert(ASSOCIATED(qs_env))
1395 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1396 scf_control=scf_control, mos=mos, rho=rho, &
1397 dft_control=dft_control, &
1398 para_env=para_env, energy=energy_qs)
1399 explicit_jacobian = .false.
1400 should_build = .false.
1401 use_md_history = .false.
1402 iter_count = scf_env%outer_scf%iter_count
1403 ! Quick exit if optimizer does not require Jacobian
1404 IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1405 ! Check if Jacobian should be calculated and initialize
1406 CALL timeset(routinen, handle)
1407 CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1408 IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1409 ! Restart from previously calculated inverse Jacobian
1410 should_build = .false.
1411 CALL restart_inverse_jacobian(qs_env)
1412 END IF
1413 IF (should_build) THEN
1414 scf_env%outer_scf%deallocate_jacobian = .false.
1415 ! Actually need to (re)build the Jacobian
1416 IF (explicit_jacobian) THEN
1417 ! Build Jacobian with finite differences
1418 cdft_control => dft_control%qs_control%cdft_control
1419 IF (.NOT. ASSOCIATED(cdft_control)) &
1420 CALL cp_abort(__location__, &
1421 "Optimizers that need the explicit Jacobian can"// &
1422 " only be used together with a valid CDFT constraint.")
1423 ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1424 project_name = logger%iter_info%project_name
1425 CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1426 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1427 nspins = dft_control%nspins
1428 ALLOCATE (mos_stashed(nspins))
1429 DO ispin = 1, nspins
1430 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1431 END DO
1432 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1433 p_rmpv => rho_ao_kp(:, 1)
1434 ! Allocate work
1435 nvar = SIZE(scf_env%outer_scf%variables, 1)
1436 max_scf = scf_control%outer_scf%max_scf + 1
1437 ALLOCATE (gradient(nvar, max_scf))
1438 gradient = scf_env%outer_scf%gradient
1439 ALLOCATE (energy(max_scf))
1440 energy = scf_env%outer_scf%energy
1441 ALLOCATE (jacobian(nvar, nvar))
1442 jacobian = 0.0_dp
1443 nsteps = cdft_control%total_steps
1444 ! Setup finite difference scheme
1445 CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1446 twork = pwork - nwork
1447 DO i = 1, nvar
1448 jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1449 END DO
1450 ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1451 CALL cp_add_default_logger(tmp_logger)
1452 DO i = 1, nvar
1453 IF (output_unit > 0) THEN
1454 WRITE (output_unit, fmt="(A)") " "
1455 WRITE (output_unit, fmt="(A)") " #####################################"
1456 WRITE (output_unit, '(A,I3,A,I3,A)') &
1457 " ### Constraint ", i, " of ", nvar, " ###"
1458 WRITE (output_unit, fmt="(A)") " #####################################"
1459 END IF
1460 counter = 0
1461 DO iwork = nwork, pwork
1462 IF (iwork == 0) cycle
1463 counter = counter + 1
1464 IF (output_unit > 0) THEN
1465 WRITE (output_unit, fmt="(A)") " #####################################"
1466 WRITE (output_unit, '(A,I3,A,I3,A)') &
1467 " ### Energy evaluation ", counter, " of ", twork, " ###"
1468 WRITE (output_unit, fmt="(A)") " #####################################"
1469 END IF
1470 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1471 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1472 ELSE
1473 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1474 END IF
1475 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1476 scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1477 step_multiplier(iwork)*step_size
1478 CALL outer_loop_update_qs_env(qs_env, scf_env)
1479 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1480 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1481 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1482 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1483 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1484 ! Update (iter_count + 1) element of gradient and print constraint info
1485 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1486 CALL outer_loop_gradient(qs_env, scf_env)
1487 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1488 energy_qs, cdft_control%total_steps, &
1489 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1490 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1491 ! Update Jacobian
1492 DO j = 1, nvar
1493 jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1494 END DO
1495 ! Reset everything to last converged state
1496 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1497 scf_env%outer_scf%gradient = gradient
1498 scf_env%outer_scf%energy = energy
1499 cdft_control%total_steps = nsteps
1500 DO ispin = 1, nspins
1501 CALL deallocate_mo_set(mos(ispin))
1502 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1503 CALL calculate_density_matrix(mos(ispin), &
1504 p_rmpv(ispin)%matrix)
1505 END DO
1506 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1507 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1508 END DO
1509 END DO
1510 CALL cp_rm_default_logger()
1511 CALL cp_logger_release(tmp_logger)
1512 ! Finalize and invert Jacobian
1513 DO j = 1, nvar
1514 DO i = 1, nvar
1515 jacobian(i, j) = jacobian(i, j)/dh(j)
1516 END DO
1517 END DO
1518 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1519 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1520 inv_jacobian => scf_env%outer_scf%inv_jacobian
1521 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1522 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1523 ! Release temporary storage
1524 DO ispin = 1, nspins
1525 CALL deallocate_mo_set(mos_stashed(ispin))
1526 END DO
1527 DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1528 IF (output_unit > 0) THEN
1529 WRITE (output_unit, fmt="(/,A)") &
1530 " ================================== JACOBIAN CALCULATED =================================="
1531 CALL close_file(unit_number=output_unit)
1532 END IF
1533 ELSE
1534 ! Build a strictly diagonal Jacobian from history and invert it
1535 CALL build_diagonal_jacobian(qs_env, used_history)
1536 END IF
1537 END IF
1538 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1539 ! Write restart file for inverse Jacobian
1540 CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1541 END IF
1542 ! Update counter
1543 scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1544 CALL timestop(handle)
1545
1546 END SUBROUTINE qs_calculate_inverse_jacobian
1547
1548! **************************************************************************************************
1549!> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1550!> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1551!> variables.
1552!> \param qs_env the qs_environment_type where to perform the line search
1553!> \par History
1554!> 02.2017 created [Nico Holmberg]
1555! **************************************************************************************************
1556 SUBROUTINE qs_cdft_line_search(qs_env)
1557 TYPE(qs_environment_type), POINTER :: qs_env
1558
1559 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_cdft_line_search'
1560
1561 CHARACTER(len=default_path_length) :: project_name
1562 INTEGER :: handle, i, ispin, iter_count, &
1563 max_linesearch, max_scf, nspins, &
1564 nsteps, nvar, output_unit, tsteps
1565 LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1566 reached_maxls, should_exit, should_stop, sign_changed
1567 LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1568 REAL(kind=dp) :: alpha, alpha_ls, factor, norm_ls
1569 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1570 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1571 REAL(kind=dp), EXTERNAL :: dnrm2
1572 TYPE(cdft_control_type), POINTER :: cdft_control
1573 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1574 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1575 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1576 TYPE(dft_control_type), POINTER :: dft_control
1577 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1578 TYPE(mp_para_env_type), POINTER :: para_env
1579 TYPE(qs_energy_type), POINTER :: energy_qs
1580 TYPE(qs_ks_env_type), POINTER :: ks_env
1581 TYPE(qs_rho_type), POINTER :: rho
1582 TYPE(qs_scf_env_type), POINTER :: scf_env
1583 TYPE(scf_control_type), POINTER :: scf_control
1584
1585 CALL timeset(routinen, handle)
1586
1587 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1588 ks_env, scf_env, scf_control, dft_control, &
1589 cdft_control, inv_jacobian, para_env, &
1590 tmp_logger, energy_qs)
1591 logger => cp_get_default_logger()
1592
1593 cpassert(ASSOCIATED(qs_env))
1594 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1595 scf_control=scf_control, mos=mos, rho=rho, &
1596 dft_control=dft_control, &
1597 para_env=para_env, energy=energy_qs)
1598 do_linesearch = .false.
1599 SELECT CASE (scf_control%outer_scf%optimizer)
1600 CASE DEFAULT
1601 do_linesearch = .false.
1602 CASE (outer_scf_optimizer_newton_ls)
1603 do_linesearch = .true.
1604 CASE (outer_scf_optimizer_broyden)
1605 SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1606 CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1607 do_linesearch = .false.
1608 CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1609 cdft_control => dft_control%qs_control%cdft_control
1610 IF (.NOT. ASSOCIATED(cdft_control)) &
1611 CALL cp_abort(__location__, &
1612 "Optimizers that perform a line search can"// &
1613 " only be used together with a valid CDFT constraint")
1614 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1615 do_linesearch = .true.
1616 END SELECT
1617 END SELECT
1618 IF (do_linesearch) THEN
1619 block
1620 TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1621 cdft_control => dft_control%qs_control%cdft_control
1622 IF (.NOT. ASSOCIATED(cdft_control)) &
1623 CALL cp_abort(__location__, &
1624 "Optimizers that perform a line search can"// &
1625 " only be used together with a valid CDFT constraint")
1626 cpassert(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1627 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1628 alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1629 iter_count = scf_env%outer_scf%iter_count
1630 ! Redirect output from line search procedure to a new file by creating a temporary logger
1631 project_name = logger%iter_info%project_name
1632 CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1633 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1634 nspins = dft_control%nspins
1635 ALLOCATE (mos_stashed(nspins))
1636 DO ispin = 1, nspins
1637 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1638 END DO
1639 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1640 p_rmpv => rho_ao_kp(:, 1)
1641 nsteps = cdft_control%total_steps
1642 ! Allocate work
1643 nvar = SIZE(scf_env%outer_scf%variables, 1)
1644 max_scf = scf_control%outer_scf%max_scf + 1
1645 max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1646 continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1647 factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1648 continue_ls_exit = .false.
1649 found_solution = .false.
1650 ALLOCATE (gradient(nvar, max_scf))
1651 gradient = scf_env%outer_scf%gradient
1652 ALLOCATE (energy(max_scf))
1653 energy = scf_env%outer_scf%energy
1654 reached_maxls = .false.
1655 ! Broyden optimizers: perform update of inv_jacobian if necessary
1656 IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1657 CALL outer_loop_optimize(scf_env, scf_control)
1658 ! Reset the variables and prevent a reupdate of inv_jacobian
1659 scf_env%outer_scf%variables(:, iter_count + 1) = 0
1660 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1661 END IF
1662 ! Print some info
1663 IF (output_unit > 0) THEN
1664 WRITE (output_unit, fmt="(/,A)") &
1665 " ================================== LINE SEARCH STARTED =================================="
1666 WRITE (output_unit, fmt="(A,I5,A)") &
1667 " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1668 IF (continue_ls) THEN
1669 WRITE (output_unit, fmt="(A)") &
1670 " Line search continues until best step size is found or max steps are reached"
1671 END IF
1672 WRITE (output_unit, '(/,A,F5.3)') &
1673 " Initial step size: ", alpha
1674 WRITE (output_unit, '(/,A,F5.3)') &
1675 " Step size update factor: ", factor
1676 WRITE (output_unit, '(/,A,I10,A,I10)') &
1677 " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1678 END IF
1679 ! Perform backtracking line search
1680 CALL cp_add_default_logger(tmp_logger)
1681 DO i = 1, max_linesearch
1682 IF (output_unit > 0) THEN
1683 WRITE (output_unit, fmt="(A)") " "
1684 WRITE (output_unit, fmt="(A)") " #####################################"
1685 WRITE (output_unit, '(A,I10,A)') &
1686 " ### Line search step: ", i, " ###"
1687 WRITE (output_unit, fmt="(A)") " #####################################"
1688 END IF
1689 inv_jacobian => scf_env%outer_scf%inv_jacobian
1690 ! Newton update of CDFT variables with a step size of alpha
1691 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1692 matmul(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1693 ! With updated CDFT variables, perform SCF
1694 CALL outer_loop_update_qs_env(qs_env, scf_env)
1695 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1696 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1697 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1698 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1699 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1700 ! Update (iter_count + 1) element of gradient and print constraint info
1701 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1702 CALL outer_loop_gradient(qs_env, scf_env)
1703 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1704 energy_qs, cdft_control%total_steps, &
1705 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1706 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1707 ! Store sign of initial gradient for each variable for continue_ls
1708 IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1709 ALLOCATE (positive_sign(nvar))
1710 DO ispin = 1, nvar
1711 positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp
1712 END DO
1713 END IF
1714 ! Check if the L2 norm of the gradient decreased
1715 inv_jacobian => scf_env%outer_scf%inv_jacobian
1716 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) < &
1717 dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1718 ! Optimal step size found
1719 IF (.NOT. continue_ls) THEN
1720 should_exit = .true.
1721 ELSE
1722 ! But line search continues for at least one more iteration in an attempt to find a better solution
1723 ! if max number of steps is not exceeded
1724 IF (found_solution) THEN
1725 ! Check if the norm also decreased w.r.t. to previously found solution
1726 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) > norm_ls) THEN
1727 ! Norm increased => accept previous solution and exit
1728 continue_ls_exit = .true.
1729 END IF
1730 END IF
1731 ! Store current state and the value of alpha
1732 IF (.NOT. continue_ls_exit) THEN
1733 should_exit = .false.
1734 alpha_ls = alpha
1735 found_solution = .true.
1736 norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1737 ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1738 ! In this case we should exit because further line search steps will just increase the norm
1739 sign_changed = .true.
1740 DO ispin = 1, nvar
1741 sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1742 scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp)
1743 END DO
1744 IF (.NOT. ALLOCATED(mos_ls)) THEN
1745 ALLOCATE (mos_ls(nspins))
1746 ELSE
1747 DO ispin = 1, nspins
1748 CALL deallocate_mo_set(mos_ls(ispin))
1749 END DO
1750 END IF
1751 DO ispin = 1, nspins
1752 CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1753 END DO
1754 alpha = alpha*factor
1755 ! Exit on last iteration
1756 IF (i == max_linesearch) continue_ls_exit = .true.
1757 ! Exit if constraint target is satisfied to requested tolerance
1758 IF (sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) < &
1759 scf_control%outer_scf%eps_scf) &
1760 continue_ls_exit = .true.
1761 ! Exit if line search jumped over the optimal step length
1762 IF (sign_changed) continue_ls_exit = .true.
1763 END IF
1764 END IF
1765 ELSE
1766 ! Gradient increased => alpha is too large (if the gradient function is smooth)
1767 should_exit = .false.
1768 ! Update alpha using Armijo's scheme
1769 alpha = alpha*factor
1770 END IF
1771 IF (continue_ls_exit) THEN
1772 ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1773 alpha = alpha_ls
1774 DO ispin = 1, nspins
1775 CALL deallocate_mo_set(mos(ispin))
1776 CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1777 CALL calculate_density_matrix(mos(ispin), &
1778 p_rmpv(ispin)%matrix)
1779 CALL deallocate_mo_set(mos_ls(ispin))
1780 END DO
1781 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1782 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1783 DEALLOCATE (mos_ls)
1784 should_exit = .true.
1785 END IF
1786 ! Reached max steps and SCF converged: continue with last iterated step size
1787 IF (.NOT. should_exit .AND. &
1788 (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1789 should_exit = .true.
1790 reached_maxls = .true.
1791 alpha = alpha*(1.0_dp/factor)
1792 END IF
1793 ! Reset outer SCF environment to last converged state
1794 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1795 scf_env%outer_scf%gradient = gradient
1796 scf_env%outer_scf%energy = energy
1797 ! Exit line search if a suitable step size was found
1798 IF (should_exit) EXIT
1799 ! Reset the electronic structure
1800 cdft_control%total_steps = nsteps
1801 DO ispin = 1, nspins
1802 CALL deallocate_mo_set(mos(ispin))
1803 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1804 CALL calculate_density_matrix(mos(ispin), &
1805 p_rmpv(ispin)%matrix)
1806 END DO
1807 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1808 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1809 END DO
1810 scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1811 IF (.NOT. should_exit) THEN
1812 CALL cp_warn(__location__, &
1813 "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1814 scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1815 END IF
1816 IF (reached_maxls) &
1817 CALL cp_warn(__location__, &
1818 "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1819 CALL cp_rm_default_logger()
1820 CALL cp_logger_release(tmp_logger)
1821 ! Release temporary storage
1822 DO ispin = 1, nspins
1823 CALL deallocate_mo_set(mos_stashed(ispin))
1824 END DO
1825 DEALLOCATE (mos_stashed, gradient, energy)
1826 IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1827 IF (output_unit > 0) THEN
1828 WRITE (output_unit, fmt="(/,A)") &
1829 " ================================== LINE SEARCH COMPLETE =================================="
1830 CALL close_file(unit_number=output_unit)
1831 END IF
1832 END block
1833 END IF
1834
1835 CALL timestop(handle)
1836
1837 END SUBROUTINE qs_cdft_line_search
1838
1839END MODULE qs_scf
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
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:73
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:48
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_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:807
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
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:214
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:122
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, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
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:853
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:705
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:662
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:769
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:769
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:769
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:769
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:759
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:769
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:769
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:207
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:769
input_constants::cdft2ot
integer, parameter, public cdft2ot
Definition input_constants.F:794
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1377
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:750
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:527
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:750
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:527
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:527
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:759
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:769
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:527
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:527
input_constants::ot2cdft
integer, parameter, public ot2cdft
Definition input_constants.F:794
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:731
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:77
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:124
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:141
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 iterative diagonalization by the block-Davidson app...
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_charge_mixing
Definition qs_charge_mixing.F:9
qs_charge_mixing::charge_mixing_scc_error
real(kind=dp) function, public charge_mixing_scc_error(mixing_store, eps_scf)
Return the CP2K-side tblite SCC-mixer residual on the CP2K EPS_SCF scale.
Definition qs_charge_mixing.F:220
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:49
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:519
qs_diis::qs_diis_b_create
subroutine, public qs_diis_b_create(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer.
Definition qs_diis.F:103
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:867
qs_diis::qs_diis_b_clear_kp
pure subroutine, public qs_diis_b_clear_kp(diis_buffer)
clears the buffer
Definition qs_diis.F:975
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
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, mimic, 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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, 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, rhoz_cneo_set, 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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1106
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::evaluate_core_matrix_traces
subroutine, public evaluate_core_matrix_traces(qs_env, rho_ao_ext)
Calculates the traces of the core matrices and the density matrix.
Definition qs_ks_methods.F:1340
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:1269
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:956
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:341
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, matrix_ks)
...
Definition qs_mo_io.F:117
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:356
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:89
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:150
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:356
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:401
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:110
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:71
qs_ot_scf::ot_scf_init
subroutine, public ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
initialises qs_ot_env so that mo_coeff is the current point and that the minization can be started.
Definition qs_ot_scf.F:349
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)
gets ready to use the preconditioner/ or renew the preconditioner only keeps a pointer to the precond...
Definition qs_ot.F:73
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:378
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:151
qs_scf_loop_utils
Utility routines for qs_scf.
Definition qs_scf_loop_utils.F:10
qs_scf_loop_utils::qs_scf_check_inner_exit
subroutine, public qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, exit_inner_loop, inner_loop_converged, output_unit)
checks whether exit conditions for inner loop are satisfied
Definition qs_scf_loop_utils.F:582
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:703
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:673
qs_scf_loop_utils::qs_scf_new_mos_kp
subroutine, public qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, probe)
Updates MOs and density matrix using diagonalization Kpoint code.
Definition qs_scf_loop_utils.F:313
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:543
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:502
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, probe)
takes known energy and derivatives and produces new wfns and or density matrix
Definition qs_scf_loop_utils.F:124
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:909
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:520
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:188
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:557
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:1050
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:1090
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::smeagol_method_nr
integer, parameter, public smeagol_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::init_scf_loop
subroutine, public init_scf_loop(scf_env, qs_env, scf_section)
inits those objects needed if you want to restart the scf with, say only a new initial guess,...
Definition qs_scf.F:725
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:206
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:1001
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:350
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:1115
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:2277
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:2182
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
smeagol_interface
CP2K+SMEAGOL interface.
Definition smeagol_interface.F:14
smeagol_interface::run_smeagol_emtrans
subroutine, public run_smeagol_emtrans(qs_env, last, iter, rho_ao_kp)
Run NEGF/SMEAGOL transport calculation.
Definition smeagol_interface.F:628
smeagol_interface::run_smeagol_bulktrans
subroutine, public run_smeagol_bulktrans(qs_env)
Save overlap, Kohn-Sham, electron density, and energy-density matrices of semi-infinite electrodes in...
Definition smeagol_interface.F:99
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_native_scc_mixer_active
logical function, public tb_native_scc_mixer_active(dft_control)
Return whether the tblite native SCC mixer is active for this run.
Definition tblite_interface.F:505
tblite_interface::tb_update_charges
subroutine, public tb_update_charges(qs_env, dft_control, tb, calculate_forces, use_rho)
...
Definition tblite_interface.F:1314
tblite_interface::tb_get_energy
subroutine, public tb_get_energy(qs_env, tb, energy)
...
Definition tblite_interface.F:720
tblite_interface::tb_scf_mixer_error
real(kind=dp) function, public tb_scf_mixer_error(dft_control, tb, eps_scf)
Return the native tblite SCC mixer residual on the CP2K iter_delta scale.
Definition tblite_interface.F:534
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:744
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
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:63
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:171
message_passing::mp_comm_type
Definition message_passing.F:155
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
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:219
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:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
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:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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:97
scf_control_types::scf_control_type
Definition scf_control_types.F:126