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qs_scf.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for the Quickstep SCF run.
10!> \par History
11!> - Joost VandeVondele (02.2002)
12!> added code for: incremental (pab and gvg) update
13!> initialisation (init_cube, l_info)
14!> - Joost VandeVondele (02.2002)
15!> called the poisson code of the classical part
16!> this takes into account the spherical cutoff and allows for
17!> isolated systems
18!> - Joost VandeVondele (02.2002)
19!> added multiple grid feature
20!> changed to spherical cutoff consistently (?)
21!> therefore removed the gradient correct functionals
22!> - updated with the new QS data structures (10.04.02,MK)
23!> - copy_matrix replaced by transfer_matrix (11.04.02,MK)
24!> - nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
25!> - set_mo_occupation for smearing of the MO occupation numbers
26!> (17.04.02,MK)
27!> - MO level shifting added (22.04.02,MK)
28!> - Usage of TYPE mo_set_p_type
29!> - Joost VandeVondele (05.2002)
30!> added cholesky based diagonalisation
31!> - 05.2002 added pao method [fawzi]
32!> - parallel FFT (JGH 22.05.2002)
33!> - 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
34!> - started to include more LSD (01.2003,Joost VandeVondele)
35!> - 02.2003 scf_env [fawzi]
36!> - got rid of nrebuild (01.2004, Joost VandeVondele)
37!> - 10.2004 removed pao [fawzi]
38!> - 03.2006 large cleaning action [Joost VandeVondele]
39!> - High-spin ROKS added (05.04.06,MK)
40!> - Mandes (10.2013)
41!> intermediate energy communication with external communicator added
42!> - kpoints (08.2014, JGH)
43!> - unified k-point and gamma-point code (2014.11) [Ole Schuett]
44!> - added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]
45!> \author Matthias Krack (30.04.2001)
46! **************************************************************************************************
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
87 USE input_section_types, ONLY: section_vals_get_subs_vals,&
88 section_vals_type
89 USE kinds, ONLY: default_path_length,&
90 default_string_length,&
91 dp
92 USE kpoint_io, ONLY: write_kpoints_restart
93 USE kpoint_types, ONLY: kpoint_type
94 USE machine, ONLY: m_flush,&
95 m_walltime
96 USE mathlib, ONLY: invert_matrix
97 USE message_passing, ONLY: mp_comm_type,&
98 mp_para_env_type
99 USE particle_types, ONLY: particle_type
100 USE preconditioner, ONLY: prepare_preconditioner,&
101 restart_preconditioner
102 USE pw_env_types, ONLY: pw_env_get,&
103 pw_env_type
104 USE pw_pool_types, ONLY: pw_pool_type
105 USE qs_block_davidson_types, ONLY: block_davidson_deallocate
106 USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
107 create_tmp_logger,&
108 initialize_inverse_jacobian,&
109 prepare_jacobian_stencil,&
110 print_inverse_jacobian,&
111 restart_inverse_jacobian
112 USE qs_cdft_types, ONLY: cdft_control_type
113 USE qs_charges_types, ONLY: qs_charges_type
114 USE qs_density_matrices, ONLY: calculate_density_matrix
115 USE qs_density_mixing_types, ONLY: gspace_mixing_nr
116 USE qs_diis, ONLY: qs_diis_b_clear,&
117 qs_diis_b_clear_kp,&
118 qs_diis_b_create,&
119 qs_diis_b_create_kp
120 USE qs_energy_types, ONLY: qs_energy_type
121 USE qs_environment_types, ONLY: get_qs_env,&
122 qs_environment_type,&
123 set_qs_env
124 USE qs_integrate_potential, ONLY: integrate_v_rspace
125 USE qs_kind_types, ONLY: qs_kind_type
126 USE qs_ks_methods, ONLY: evaluate_core_matrix_p_mix_new,&
127 qs_ks_update_qs_env
128 USE qs_ks_types, ONLY: qs_ks_did_change,&
129 qs_ks_env_type
130 USE qs_mo_io, ONLY: write_mo_set_to_restart
131 USE qs_mo_methods, ONLY: make_basis_simple,&
132 make_basis_sm
133 USE qs_mo_occupation, ONLY: set_mo_occupation
134 USE qs_mo_types, ONLY: deallocate_mo_set,&
135 duplicate_mo_set,&
136 get_mo_set,&
137 mo_set_type,&
138 reassign_allocated_mos
139 USE qs_ot, ONLY: qs_ot_new_preconditioner
140 USE qs_ot_scf, ONLY: ot_scf_init,&
141 ot_scf_read_input
142 USE qs_outer_scf, ONLY: outer_loop_gradient,&
143 outer_loop_optimize,&
144 outer_loop_purge_history,&
145 outer_loop_switch,&
146 outer_loop_update_qs_env
147 USE qs_rho_methods, ONLY: qs_rho_update_rho
148 USE qs_rho_types, ONLY: qs_rho_get,&
149 qs_rho_type
150 USE qs_scf_initialization, ONLY: qs_scf_env_initialize
151 USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
152 qs_scf_check_outer_exit,&
153 qs_scf_density_mixing,&
154 qs_scf_inner_finalize,&
155 qs_scf_new_mos,&
156 qs_scf_new_mos_kp,&
157 qs_scf_rho_update,&
158 qs_scf_set_loop_flags
159 USE qs_scf_output, ONLY: qs_scf_cdft_info,&
160 qs_scf_cdft_initial_info,&
161 qs_scf_loop_info,&
162 qs_scf_loop_print,&
163 qs_scf_outer_loop_info,&
164 qs_scf_write_mos
165 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
166 USE qs_scf_types, ONLY: &
167 block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
168 general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
169 smeagol_method_nr, special_diag_method_nr
170 USE qs_wf_history_methods, ONLY: wfi_purge_history,&
171 wfi_update
172 USE scf_control_types, ONLY: scf_control_type
173 USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
174 run_smeagol_emtrans
175 USE tblite_interface, ONLY: tb_get_energy,&
176 tb_update_charges
177#include "./base/base_uses.f90"
178
179 IMPLICIT NONE
180
181 PRIVATE
182
183 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
184 LOGICAL, PRIVATE :: reuse_precond = .false.
185 LOGICAL, PRIVATE :: used_history = .false.
186
187 PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
188
189CONTAINS
190
191! **************************************************************************************************
192!> \brief perform an scf procedure in the given qs_env
193!> \param qs_env the qs_environment where to perform the scf procedure
194!> \param has_converged ...
195!> \param total_scf_steps ...
196!> \par History
197!> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
198!> \author fawzi
199!> \note
200! **************************************************************************************************
201 SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
202 TYPE(qs_environment_type), POINTER :: qs_env
203 LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
204 INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
205
206 INTEGER :: ihistory, max_scf_tmp, tsteps
207 LOGICAL :: converged, outer_scf_loop, should_stop
208 LOGICAL, SAVE :: first_step_flag = .true.
209 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
210 TYPE(cp_logger_type), POINTER :: logger
211 TYPE(dft_control_type), POINTER :: dft_control
212 TYPE(qs_scf_env_type), POINTER :: scf_env
213 TYPE(scf_control_type), POINTER :: scf_control
214 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
215
216 NULLIFY (scf_env)
217 logger => cp_get_default_logger()
218 cpassert(ASSOCIATED(qs_env))
219 IF (PRESENT(has_converged)) THEN
220 has_converged = .false.
221 END IF
222 IF (PRESENT(total_scf_steps)) THEN
223 total_scf_steps = 0
224 END IF
225 CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
226 dft_control=dft_control, scf_control=scf_control)
227 IF (scf_control%max_scf > 0) THEN
228
229 dft_section => section_vals_get_subs_vals(input, "DFT")
230 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
231
232 IF (.NOT. ASSOCIATED(scf_env)) THEN
233 CALL qs_scf_env_initialize(qs_env, scf_env)
234 ! Moved here from qs_scf_env_initialize to be able to have more scf_env
235 CALL set_qs_env(qs_env, scf_env=scf_env)
236 ELSE
237 CALL qs_scf_env_initialize(qs_env, scf_env)
238 END IF
239
240 IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN
241 max_scf_tmp = scf_control%max_scf
242 scf_control%max_scf = 1
243 outer_scf_loop = scf_control%outer_scf%have_scf
244 scf_control%outer_scf%have_scf = .false.
245 END IF
246
247 IF (.NOT. dft_control%qs_control%cdft) THEN
248 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
249 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
250 ELSE
251 ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
252 CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
253 END IF
254
255 ! If SCF has not converged, then we should not start MP2
256 IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
257
258 ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
259 IF (scf_control%outer_scf%have_scf) THEN
260 ihistory = scf_env%outer_scf%iter_count
261 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
262 variable_history=variable_history)
263 ! We only store the latest two values
264 gradient_history(:, 1) = gradient_history(:, 2)
265 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
266 variable_history(:, 1) = variable_history(:, 2)
267 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
268 ! Reset flag
269 IF (used_history) used_history = .false.
270 ! Update a counter and check if the Jacobian should be deallocated
271 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
272 scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
273 IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) .GE. &
274 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
275 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
276 scf_env%outer_scf%deallocate_jacobian = .true.
277 END IF
278 END IF
279 ! *** add the converged wavefunction to the wavefunction history
280 IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
281 ((scf_control%density_guess .NE. history_guess) .OR. &
282 (.NOT. first_step_flag))) THEN
283 IF (.NOT. dft_control%qs_control%cdft) THEN
284 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
285 ELSE
286 IF (dft_control%qs_control%cdft_control%should_purge) THEN
287 CALL wfi_purge_history(qs_env)
288 CALL outer_loop_purge_history(qs_env)
289 dft_control%qs_control%cdft_control%should_purge = .false.
290 ELSE
291 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
292 END IF
293 END IF
294 ELSE IF ((scf_control%density_guess .EQ. history_guess) .AND. &
295 (first_step_flag)) THEN
296 scf_control%max_scf = max_scf_tmp
297 scf_control%outer_scf%have_scf = outer_scf_loop
298 first_step_flag = .false.
299 END IF
300
301 ! *** compute properties that depend on the converged wavefunction
302 IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
303
304 ! *** SMEAGOL interface ***
305 IF (.NOT. (should_stop)) THEN
306 ! compute properties that depend on the converged wavefunction ..
307 CALL run_smeagol_emtrans(qs_env, last=.true., iter=0)
308 ! .. or save matrices related to bulk leads
309 CALL run_smeagol_bulktrans(qs_env)
310 END IF
311
312 ! *** cleanup
313 CALL scf_env_cleanup(scf_env)
314 IF (dft_control%qs_control%cdft) &
315 CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
316
317 IF (PRESENT(has_converged)) THEN
318 has_converged = converged
319 END IF
320 IF (PRESENT(total_scf_steps)) THEN
321 total_scf_steps = tsteps
322 END IF
323
324 END IF
325
326 END SUBROUTINE scf
327
328! **************************************************************************************************
329!> \brief perform an scf loop
330!> \param scf_env the scf_env where to perform the scf procedure
331!> \param scf_control ...
332!> \param qs_env the qs_env, the scf_env lives in
333!> \param converged will be true / false if converged is reached
334!> \param should_stop ...
335!> \param total_scf_steps ...
336!> \par History
337!> long history, see cvs and qs_scf module history
338!> 02.2003 introduced scf_env [fawzi]
339!> 09.2005 Frozen density approximation [TdK]
340!> 06.2007 Check for SCF iteration count early [jgh]
341!> 10.2019 switch_surf_dip [SGh]
342!> \author Matthias Krack
343!> \note
344! **************************************************************************************************
345 SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
346
347 TYPE(qs_scf_env_type), POINTER :: scf_env
348 TYPE(scf_control_type), POINTER :: scf_control
349 TYPE(qs_environment_type), POINTER :: qs_env
350 LOGICAL, INTENT(OUT) :: converged, should_stop
351 INTEGER, INTENT(OUT) :: total_scf_steps
352
353 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_env_do_scf'
354
355 CHARACTER(LEN=default_string_length) :: description, name
356 INTEGER :: ext_master_id, handle, handle2, i_tmp, &
357 ic, ispin, iter_count, output_unit, &
358 scf_energy_message_tag, total_steps
359 LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, &
360 inner_loop_converged, just_energy, outer_loop_converged
361 REAL(kind=dp) :: t1, t2
362 REAL(kind=dp), DIMENSION(3) :: res_val_3
363 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
364 TYPE(cp_logger_type), POINTER :: logger
365 TYPE(cp_result_type), POINTER :: results
366 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
367 TYPE(dft_control_type), POINTER :: dft_control
368 TYPE(energy_correction_type), POINTER :: ec_env
369 TYPE(kpoint_type), POINTER :: kpoints
370 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
371 TYPE(mp_comm_type) :: external_comm
372 TYPE(mp_para_env_type), POINTER :: para_env
373 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
374 TYPE(pw_env_type), POINTER :: pw_env
375 TYPE(qs_charges_type), POINTER :: qs_charges
376 TYPE(qs_energy_type), POINTER :: energy
377 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
378 TYPE(qs_ks_env_type), POINTER :: ks_env
379 TYPE(qs_rho_type), POINTER :: rho
380 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
381
382 CALL timeset(routinen, handle)
383
384 NULLIFY (dft_control, rho, energy, &
385 logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
386 particle_set, dft_section, input, &
387 scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
388
389 cpassert(ASSOCIATED(scf_env))
390 cpassert(ASSOCIATED(qs_env))
391
392 logger => cp_get_default_logger()
393 t1 = m_walltime()
394
395 CALL get_qs_env(qs_env=qs_env, &
396 energy=energy, &
397 particle_set=particle_set, &
398 qs_charges=qs_charges, &
399 ks_env=ks_env, &
400 atomic_kind_set=atomic_kind_set, &
401 qs_kind_set=qs_kind_set, &
402 rho=rho, &
403 mos=mos, &
404 input=input, &
405 dft_control=dft_control, &
406 do_kpoints=do_kpoints, &
407 kpoints=kpoints, &
408 results=results, &
409 pw_env=pw_env, &
410 para_env=para_env)
411
412 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
413
414 dft_section => section_vals_get_subs_vals(input, "DFT")
415 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
416
417 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
418 extension=".scfLog")
419
420 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
421 "SCF WAVEFUNCTION OPTIMIZATION"
422
423 ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
424 IF (dft_control%switch_surf_dip) THEN
425 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
426 DO ispin = 1, dft_control%nspins
427 CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
428 END DO
429 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
430 "COPIED mos_last_converged ---> mos"
431 END IF
432
433 IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
434 WRITE (unit=output_unit, &
435 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
436 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
437 repeat("-", 78)
438 END IF
439 CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
440
441 ! check for external communicator and if the intermediate energy should be sent
442 res_val_3(:) = -1.0_dp
443 description = "[EXT_SCF_ENER_COMM]"
444 IF (test_for_result(results, description=description)) THEN
445 CALL get_results(results, description=description, &
446 values=res_val_3, n_entries=i_tmp)
447 cpassert(i_tmp .EQ. 3)
448 IF (all(res_val_3(:) .LE. 0.0)) &
449 CALL cp_abort(__location__, &
450 " Trying to access result ("//trim(description)// &
451 ") which is not correctly stored.")
452 CALL external_comm%set_handle(nint(res_val_3(1)))
453 END IF
454 ext_master_id = nint(res_val_3(2))
455 scf_energy_message_tag = nint(res_val_3(3))
456
457 ! *** outer loop of the scf, can treat other variables,
458 ! *** such as lagrangian multipliers
459 scf_env%outer_scf%iter_count = 0
460 iter_count = 0
461 total_steps = 0
462 energy%tot_old = 0.0_dp
463
464 scf_outer_loop: DO
465
466 CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
467 scf_section=scf_section)
468
469 CALL qs_scf_set_loop_flags(scf_env, diis_step, &
470 energy_only, just_energy, exit_inner_loop)
471
472 ! decide whether to switch off dipole correction for convergence purposes
473 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
474 IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
475 (scf_env%outer_scf%iter_count > floor(scf_control%outer_scf%max_scf/2.0_dp))) THEN
476 IF (dft_control%switch_surf_dip) THEN
477 dft_control%surf_dip_correct_switch = .false.
478 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
479 "SURFACE DIPOLE CORRECTION switched off"
480 END IF
481 END IF
482
483 scf_loop: DO
484
485 CALL timeset(routinen//"_inner_loop", handle2)
486
487 IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
488 iter_count = iter_count + 1
489 CALL cp_iterate(logger%iter_info, last=.false., iter_nr=iter_count)
490
491 IF (output_unit > 0) CALL m_flush(output_unit)
492
493 total_steps = total_steps + 1
494 just_energy = energy_only
495
496 CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
497 calculate_forces=.false.)
498
499 ! print 'heavy weight' or relatively expensive quantities
500 CALL qs_scf_loop_print(qs_env, scf_env, para_env)
501
502 IF (do_kpoints) THEN
503 ! kpoints
504 IF (dft_control%hairy_probes .EQV. .true.) THEN
505 scf_control%smear%do_smear = .false.
506 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe)
507 ELSE
508 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
509 END IF
510 ELSE
511 ! Gamma points only
512 IF (dft_control%hairy_probes .EQV. .true.) THEN
513 scf_control%smear%do_smear = .false.
514 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
515 dft_control%probe)
516 ELSE
517 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
518 END IF
519 END IF
520
521 ! Print requested MO information (can be computationally expensive with OT)
522 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.false.)
523
524 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
525 CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .false., .false.)
526 CALL evaluate_core_matrix_p_mix_new(qs_env)
527 CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
528 END IF
529
530 CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
531
532 t2 = m_walltime()
533
534 CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
535
536 IF (.NOT. just_energy) energy%tot_old = energy%total
537
538 ! check for external communicator and if the intermediate energy should be sent
539 IF (scf_energy_message_tag .GT. 0) THEN
540 CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
541 END IF
542
543 CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
544 exit_inner_loop, inner_loop_converged, output_unit)
545
546 ! In case we decide to exit we perform few more check to see if this one
547 ! is really the last SCF step
548 IF (exit_inner_loop) THEN
549
550 CALL qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
551
552 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
553 outer_loop_converged, exit_outer_loop)
554
555 ! Let's tag the last SCF cycle so we can print informations only of the last step
556 IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.true., iter_nr=iter_count)
557
558 END IF
559
560 IF (do_kpoints) THEN
561 CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
562 ELSE
563 ! Write Wavefunction restart file
564 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
565 END IF
566
567 ! Exit if we have finished with the SCF inner loop
568 IF (exit_inner_loop) THEN
569 CALL timestop(handle2)
570 EXIT scf_loop
571 END IF
572
573 IF (.NOT. btest(cp_print_key_should_output(logger%iter_info, &
574 scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
575 t1 = m_walltime()
576
577 ! mixing methods have the new density matrix in p_mix_new
578 IF (scf_env%mixing_method > 0) THEN
579 DO ic = 1, SIZE(rho_ao_kp, 2)
580 DO ispin = 1, dft_control%nspins
581 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
582 CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
583 END DO
584 END DO
585 END IF
586
587 CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
588 mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
589
590 CALL timestop(handle2)
591
592 END DO scf_loop
593
594 IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
595
596 ! In case we use the OUTER SCF loop let's print some info..
597 CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
598 energy, total_steps, should_stop, outer_loop_converged)
599
600! save mos to converged mos if outer_loop_converged and surf_dip_correct_switch is true
601 IF (exit_outer_loop) THEN
602 IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
603 (dft_control%surf_dip_correct_switch)) THEN
604 DO ispin = 1, dft_control%nspins
605 CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
606 END DO
607 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
608 "COPIED mos ---> mos_last_converged"
609 END IF
610 END IF
611
612 IF (exit_outer_loop) EXIT scf_outer_loop
613
614 !
615 CALL outer_loop_optimize(scf_env, scf_control)
616 CALL outer_loop_update_qs_env(qs_env, scf_env)
617 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
618
619 END DO scf_outer_loop
620
621 converged = inner_loop_converged .AND. outer_loop_converged
622 total_scf_steps = total_steps
623
624 IF (dft_control%qs_control%cdft) &
625 dft_control%qs_control%cdft_control%total_steps = &
626 dft_control%qs_control%cdft_control%total_steps + total_steps
627
628 IF (.NOT. converged) THEN
629 IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
630 CALL cp_warn(__location__, "SCF run NOT converged")
631 ELSE
632 CALL cp_abort(__location__, &
633 "SCF run NOT converged. To continue the calculation "// &
634 "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
635 END IF
636 END IF
637
638 ! Skip Harris functional calculation if ground-state is NOT converged
639 IF (qs_env%energy_correction) THEN
640 CALL get_qs_env(qs_env, ec_env=ec_env)
641 ec_env%do_skip = .false.
642 IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .true.
643 END IF
644
645 ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
646 DO ispin = 1, SIZE(mos) !fm -> dbcsr
647 IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
648 IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
649 cpabort("mo_coeff_b is not allocated") !fm->dbcsr
650 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
651 mos(ispin)%mo_coeff) !fm -> dbcsr
652 END IF !fm->dbcsr
653 END DO !fm -> dbcsr
654
655 CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
656 CALL timestop(handle)
657
658 END SUBROUTINE scf_env_do_scf
659
660! **************************************************************************************************
661!> \brief inits those objects needed if you want to restart the scf with, say
662!> only a new initial guess, or different density functional or ...
663!> this will happen just before the scf loop starts
664!> \param scf_env ...
665!> \param qs_env ...
666!> \param scf_section ...
667!> \par History
668!> 03.2006 created [Joost VandeVondele]
669! **************************************************************************************************
670 SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
671
672 TYPE(qs_scf_env_type), POINTER :: scf_env
673 TYPE(qs_environment_type), POINTER :: qs_env
674 TYPE(section_vals_type), POINTER :: scf_section
675
676 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_scf_loop'
677
678 INTEGER :: handle, ispin, nmo, number_of_ot_envs
679 LOGICAL :: do_kpoints, do_rotation, &
680 has_unit_metric, is_full_all
681 TYPE(cp_fm_type), POINTER :: mo_coeff
682 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
683 TYPE(dbcsr_type), POINTER :: orthogonality_metric
684 TYPE(dft_control_type), POINTER :: dft_control
685 TYPE(kpoint_type), POINTER :: kpoints
686 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
687 TYPE(scf_control_type), POINTER :: scf_control
688
689 CALL timeset(routinen, handle)
690
691 NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
692
693 cpassert(ASSOCIATED(scf_env))
694 cpassert(ASSOCIATED(qs_env))
695
696 CALL get_qs_env(qs_env=qs_env, &
697 scf_control=scf_control, &
698 dft_control=dft_control, &
699 do_kpoints=do_kpoints, &
700 kpoints=kpoints, &
701 mos=mos)
702
703 ! if using mo_coeff_b then copy to fm
704 DO ispin = 1, SIZE(mos) !fm->dbcsr
705 IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
706 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
707 END IF !fm->dbcsr
708 END DO !fm->dbcsr
709
710 ! this just guarantees that all mo_occupations match the eigenvalues, if smear
711 DO ispin = 1, dft_control%nspins
712 ! do not reset mo_occupations if the maximum overlap method is in use
713 IF (.NOT. scf_control%diagonalization%mom) THEN
714 !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
715 !and switches off the standard smearing
716 IF (dft_control%hairy_probes .EQV. .true.) THEN
717 IF (scf_env%outer_scf%iter_count > 0) THEN
718 scf_control%smear%do_smear = .false.
719 CALL set_mo_occupation(mo_set=mos(ispin), &
720 smear=scf_control%smear, &
721 probe=dft_control%probe)
722 END IF
723 ELSE
724 CALL set_mo_occupation(mo_set=mos(ispin), &
725 smear=scf_control%smear)
726 END IF
727 END IF
728 END DO
729
730 SELECT CASE (scf_env%method)
731 CASE DEFAULT
732
733 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
734
735 CASE (filter_matrix_diag_method_nr)
736
737 IF (.NOT. scf_env%skip_diis) THEN
738 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
739 ALLOCATE (scf_env%scf_diis_buffer)
740 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
741 END IF
742 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
743 END IF
744
745 CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
746 IF (.NOT. scf_env%skip_diis) THEN
747 IF (do_kpoints) THEN
748 IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
749 ALLOCATE (kpoints%scf_diis_buffer)
750 CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
751 END IF
752 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
753 ELSE
754 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
755 ALLOCATE (scf_env%scf_diis_buffer)
756 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
757 END IF
758 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
759 END IF
760 END IF
761
762 CASE (ot_diag_method_nr)
763 CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
764
765 IF (.NOT. scf_env%skip_diis) THEN
766 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
767 ALLOCATE (scf_env%scf_diis_buffer)
768 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
769 END IF
770 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
771 END IF
772
773 ! disable DFTB and SE for now
774 IF (dft_control%qs_control%dftb .OR. &
775 dft_control%qs_control%xtb .OR. &
776 dft_control%qs_control%semi_empirical) THEN
777 cpabort("DFTB and SE not available with OT/DIAG")
778 END IF
779
780 ! if an old preconditioner is still around (i.e. outer SCF is active),
781 ! remove it if this could be worthwhile
782 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
783 scf_control%diagonalization%ot_settings%preconditioner_type, &
784 dft_control%nspins)
785
786 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
787 scf_control%diagonalization%ot_settings%preconditioner_type, &
788 scf_control%diagonalization%ot_settings%precond_solver_type, &
789 scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
790
791 CASE (block_davidson_diag_method_nr)
792 ! Preconditioner initialized within the loop, when required
793 CASE (ot_method_nr)
794 CALL get_qs_env(qs_env, &
795 has_unit_metric=has_unit_metric, &
796 matrix_s=matrix_s, &
797 matrix_ks=matrix_ks)
798
799 ! reortho the wavefunctions if we are having an outer scf and
800 ! this is not the first iteration
801 ! this is useful to avoid the build-up of numerical noise
802 ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
803 IF (scf_control%do_outer_scf_reortho) THEN
804 IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
805 IF (scf_env%outer_scf%iter_count > 0) THEN
806 DO ispin = 1, dft_control%nspins
807 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
808 IF (has_unit_metric) THEN
809 CALL make_basis_simple(mo_coeff, nmo)
810 ELSE
811 CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
812 END IF
813 END DO
814 END IF
815 END IF
816 ELSE
817 ! dont need any dirty trick for the numerically stable irac algorithm.
818 END IF
819
820 IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
821
822 ! restricted calculations require just one set of OT orbitals
823 number_of_ot_envs = dft_control%nspins
824 IF (dft_control%restricted) number_of_ot_envs = 1
825
826 ALLOCATE (scf_env%qs_ot_env(number_of_ot_envs))
827
828 ! XXX Joost XXX should disentangle reading input from this part
829 IF (scf_env%outer_scf%iter_count > 0) THEN
830 IF (scf_env%iter_delta < scf_control%eps_diis) THEN
831 scf_env%qs_ot_env(1)%settings%ot_state = 1
832 END IF
833 END IF
834 !
835 CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
836 !
837 IF (scf_env%outer_scf%iter_count > 0) THEN
838 IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
839 scf_control%max_scf = max(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
840 scf_control%max_scf)
841 END IF
842 END IF
843
844 ! keep a note that we are restricted
845 IF (dft_control%restricted) THEN
846 scf_env%qs_ot_env(1)%restricted = .true.
847 ! requires rotation
848 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
849 CALL cp_abort(__location__, &
850 "Restricted calculation with OT requires orbital rotation. Please "// &
851 "activate the OT%ROTATION keyword!")
852 ELSE
853 scf_env%qs_ot_env(:)%restricted = .false.
854 END IF
855
856 ! this will rotate the MOs to be eigen states, which is not compatible with rotation
857 ! e.g. mo_derivs here do not yet include potentially different occupations numbers
858 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
859 ! only full all needs rotation
860 is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
861 IF (do_rotation .AND. is_full_all) &
862 cpabort('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
863
864 ! might need the KS matrix to init properly
865 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., &
866 calculate_forces=.false.)
867
868 ! if an old preconditioner is still around (i.e. outer SCF is active),
869 ! remove it if this could be worthwhile
870 IF (.NOT. reuse_precond) &
871 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
872 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
873 dft_control%nspins)
874
875 !
876 ! preconditioning still needs to be done correctly with has_unit_metric
877 ! notice that a big part of the preconditioning (S^-1) is fine anyhow
878 !
879 IF (has_unit_metric) THEN
880 NULLIFY (orthogonality_metric)
881 ELSE
882 orthogonality_metric => matrix_s(1)%matrix
883 END IF
884
885 IF (.NOT. reuse_precond) &
886 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
887 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
888 scf_env%qs_ot_env(1)%settings%precond_solver_type, &
889 scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
890 has_unit_metric=has_unit_metric, &
891 chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
892 IF (reuse_precond) reuse_precond = .false.
893
894 CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
895 broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
896 qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
897
898 SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
899 CASE (ot_precond_none)
900 CASE (ot_precond_full_all, ot_precond_full_single_inverse)
901 DO ispin = 1, SIZE(scf_env%qs_ot_env)
902 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
903 scf_env%ot_preconditioner(ispin)%preconditioner)
904 END DO
905 CASE (ot_precond_s_inverse, ot_precond_full_single)
906 DO ispin = 1, SIZE(scf_env%qs_ot_env)
907 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
908 scf_env%ot_preconditioner(1)%preconditioner)
909 END DO
910 CASE DEFAULT
911 DO ispin = 1, SIZE(scf_env%qs_ot_env)
912 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
913 scf_env%ot_preconditioner(1)%preconditioner)
914 END DO
915 END SELECT
916 END IF
917
918 ! if we have non-uniform occupations we should be using rotation
919 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
920 DO ispin = 1, SIZE(mos)
921 IF (.NOT. mos(ispin)%uniform_occupation) THEN
922 cpassert(do_rotation)
923 END IF
924 END DO
925 END SELECT
926
927 ! another safety check
928 IF (dft_control%low_spin_roks) THEN
929 cpassert(scf_env%method == ot_method_nr)
930 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
931 cpassert(do_rotation)
932 END IF
933
934 CALL timestop(handle)
935
936 END SUBROUTINE init_scf_loop
937
938! **************************************************************************************************
939!> \brief perform cleanup operations (like releasing temporary storage)
940!> at the end of the scf
941!> \param scf_env ...
942!> \par History
943!> 02.2003 created [fawzi]
944!> \author fawzi
945! **************************************************************************************************
946 SUBROUTINE scf_env_cleanup(scf_env)
947 TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
948
949 CHARACTER(len=*), PARAMETER :: routinen = 'scf_env_cleanup'
950
951 INTEGER :: handle
952
953 CALL timeset(routinen, handle)
954
955 ! Release SCF work storage
956 CALL cp_fm_release(scf_env%scf_work1)
957
958 IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
959 CALL cp_fm_release(scf_env%scf_work1_red)
960 END IF
961 IF (ASSOCIATED(scf_env%scf_work2)) THEN
962 CALL cp_fm_release(scf_env%scf_work2)
963 DEALLOCATE (scf_env%scf_work2)
964 NULLIFY (scf_env%scf_work2)
965 END IF
966 IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
967 CALL cp_fm_release(scf_env%scf_work2_red)
968 DEALLOCATE (scf_env%scf_work2_red)
969 NULLIFY (scf_env%scf_work2_red)
970 END IF
971 IF (ASSOCIATED(scf_env%ortho)) THEN
972 CALL cp_fm_release(scf_env%ortho)
973 DEALLOCATE (scf_env%ortho)
974 NULLIFY (scf_env%ortho)
975 END IF
976 IF (ASSOCIATED(scf_env%ortho_red)) THEN
977 CALL cp_fm_release(scf_env%ortho_red)
978 DEALLOCATE (scf_env%ortho_red)
979 NULLIFY (scf_env%ortho_red)
980 END IF
981 IF (ASSOCIATED(scf_env%ortho_m1)) THEN
982 CALL cp_fm_release(scf_env%ortho_m1)
983 DEALLOCATE (scf_env%ortho_m1)
984 NULLIFY (scf_env%ortho_m1)
985 END IF
986 IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
987 CALL cp_fm_release(scf_env%ortho_m1_red)
988 DEALLOCATE (scf_env%ortho_m1_red)
989 NULLIFY (scf_env%ortho_m1_red)
990 END IF
991
992 IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
993 CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
994 END IF
995 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
996 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
997 END IF
998 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
999 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
1000 END IF
1001
1002 IF (ASSOCIATED(scf_env%p_mix_new)) THEN
1003 CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
1004 END IF
1005
1006 IF (ASSOCIATED(scf_env%p_delta)) THEN
1007 CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
1008 END IF
1009
1010 ! Method dependent cleanup
1011 SELECT CASE (scf_env%method)
1012 CASE (ot_method_nr)
1013 !
1014 CASE (ot_diag_method_nr)
1015 !
1016 CASE (general_diag_method_nr)
1017 !
1018 CASE (special_diag_method_nr)
1019 !
1020 CASE (block_krylov_diag_method_nr)
1021 CASE (block_davidson_diag_method_nr)
1022 CALL block_davidson_deallocate(scf_env%block_davidson_env)
1023 CASE (filter_matrix_diag_method_nr)
1024 !
1025 CASE (smeagol_method_nr)
1026 !
1027 CASE DEFAULT
1028 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
1029 END SELECT
1030
1031 IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
1032 DEALLOCATE (scf_env%outer_scf%variables)
1033 END IF
1034 IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
1035 DEALLOCATE (scf_env%outer_scf%count)
1036 END IF
1037 IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
1038 DEALLOCATE (scf_env%outer_scf%gradient)
1039 END IF
1040 IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
1041 DEALLOCATE (scf_env%outer_scf%energy)
1042 END IF
1043 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
1044 scf_env%outer_scf%deallocate_jacobian) THEN
1045 DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1046 END IF
1047
1048 CALL timestop(handle)
1049
1050 END SUBROUTINE scf_env_cleanup
1051
1052! **************************************************************************************************
1053!> \brief perform a CDFT scf procedure in the given qs_env
1054!> \param qs_env the qs_environment where to perform the scf procedure
1055!> \param should_stop flag determining if calculation should stop
1056!> \par History
1057!> 12.2015 Created
1058!> \author Nico Holmberg
1059! **************************************************************************************************
1060 SUBROUTINE cdft_scf(qs_env, should_stop)
1061 TYPE(qs_environment_type), POINTER :: qs_env
1062 LOGICAL, INTENT(OUT) :: should_stop
1063
1064 CHARACTER(len=*), PARAMETER :: routinen = 'cdft_scf'
1065
1066 INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1067 output_unit, tsteps
1068 LOGICAL :: cdft_loop_converged, converged, &
1069 exit_cdft_loop, first_iteration, &
1070 my_uocc, uniform_occupation
1071 REAL(kind=dp), DIMENSION(:), POINTER :: mo_occupations
1072 TYPE(cdft_control_type), POINTER :: cdft_control
1073 TYPE(cp_logger_type), POINTER :: logger
1074 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1075 TYPE(dft_control_type), POINTER :: dft_control
1076 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1077 TYPE(pw_env_type), POINTER :: pw_env
1078 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1079 TYPE(qs_energy_type), POINTER :: energy
1080 TYPE(qs_ks_env_type), POINTER :: ks_env
1081 TYPE(qs_rho_type), POINTER :: rho
1082 TYPE(qs_scf_env_type), POINTER :: scf_env
1083 TYPE(scf_control_type), POINTER :: scf_control
1084 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1085
1086 NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1087 dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1088 input, scf_section, scf_control, mos, mo_occupations)
1089 logger => cp_get_default_logger()
1090
1091 cpassert(ASSOCIATED(qs_env))
1092 CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1093 dft_control=dft_control, scf_control=scf_control, &
1094 ks_env=ks_env, input=input)
1095
1096 CALL timeset(routinen//"_loop", handle)
1097 dft_section => section_vals_get_subs_vals(input, "DFT")
1098 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1099 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1100 extension=".scfLog")
1101 first_iteration = .true.
1102
1103 cdft_control => dft_control%qs_control%cdft_control
1104
1105 scf_env%outer_scf%iter_count = 0
1106 cdft_control%total_steps = 0
1107
1108 ! Write some info about the CDFT calculation
1109 IF (output_unit > 0) THEN
1110 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1111 "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1112 CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1113 END IF
1114 IF (cdft_control%reuse_precond) THEN
1115 reuse_precond = .false.
1116 cdft_control%nreused = 0
1117 END IF
1118 cdft_outer_loop: DO
1119 ! Change outer_scf settings to OT settings
1120 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1121 ! Solve electronic structure with fixed value of constraint
1122 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1123 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1124 ! Decide whether to reuse the preconditioner on the next iteration
1125 IF (cdft_control%reuse_precond) THEN
1126 ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1127 ! usually this means that the electronic structure has already converged to the correct state
1128 ! but the constraint optimizer keeps jumping over the optimal solution
1129 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1130 .AND. cdft_control%total_steps /= 1) &
1131 cdft_control%nreused = cdft_control%nreused - 1
1132 ! SCF converged in less than precond_freq steps
1133 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count .LE. cdft_control%precond_freq .AND. &
1134 cdft_control%total_steps /= 1 .AND. cdft_control%nreused .LT. cdft_control%max_reuse) THEN
1135 reuse_precond = .true.
1136 cdft_control%nreused = cdft_control%nreused + 1
1137 ELSE
1138 reuse_precond = .false.
1139 cdft_control%nreused = 0
1140 END IF
1141 END IF
1142 ! Update history purging counters
1143 IF (first_iteration .AND. cdft_control%purge_history) THEN
1144 cdft_control%istep = cdft_control%istep + 1
1145 IF (scf_env%outer_scf%iter_count .GT. 1) THEN
1146 cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1147 IF (cdft_control%nbad_conv .GE. cdft_control%purge_freq .AND. &
1148 cdft_control%istep .GE. cdft_control%purge_offset) THEN
1149 cdft_control%nbad_conv = 0
1150 cdft_control%istep = 0
1151 cdft_control%should_purge = .true.
1152 END IF
1153 END IF
1154 END IF
1155 first_iteration = .false.
1156 ! Change outer_scf settings to CDFT settings
1157 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1158 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1159 cdft_loop_converged, exit_cdft_loop)
1160 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1161 energy, cdft_control%total_steps, &
1162 should_stop, cdft_loop_converged, cdft_loop=.true.)
1163 IF (exit_cdft_loop) EXIT cdft_outer_loop
1164 ! Check if the inverse Jacobian needs to be calculated
1165 CALL qs_calculate_inverse_jacobian(qs_env)
1166 ! Check if a line search should be performed to find an optimal step size for the optimizer
1167 CALL qs_cdft_line_search(qs_env)
1168 ! Optimize constraint
1169 CALL outer_loop_optimize(scf_env, scf_control)
1170 CALL outer_loop_update_qs_env(qs_env, scf_env)
1171 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1172 END DO cdft_outer_loop
1173
1174 cdft_control%ienergy = cdft_control%ienergy + 1
1175
1176 ! Store needed arrays for ET coupling calculation
1177 IF (cdft_control%do_et) THEN
1178 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1179 nvar = SIZE(cdft_control%target)
1180 ! Matrix representation of weight function
1181 ALLOCATE (cdft_control%wmat(nvar))
1182 DO ivar = 1, nvar
1183 CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1184 CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1185 name="ET_RESTRAINT_MATRIX")
1186 CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1187 CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1188 hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1189 calculate_forces=.false., &
1190 gapw=dft_control%qs_control%gapw)
1191 END DO
1192 ! Overlap matrix
1193 CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1194 CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1195 name="OVERLAP")
1196 ! Molecular orbital coefficients
1197 NULLIFY (cdft_control%mo_coeff)
1198 ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1199 DO ispin = 1, dft_control%nspins
1200 CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1201 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1202 name="MO_COEFF_A"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
1203 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1204 cdft_control%mo_coeff(ispin))
1205 END DO
1206 ! Density matrix
1207 IF (cdft_control%calculate_metric) THEN
1208 CALL get_qs_env(qs_env, rho=rho)
1209 CALL qs_rho_get(rho, rho_ao=rho_ao)
1210 ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1211 DO ispin = 1, dft_control%nspins
1212 NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1213 CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1214 CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1215 name="DENSITY MATRIX")
1216 END DO
1217 END IF
1218 ! Copy occupation numbers if non-uniform occupation
1219 uniform_occupation = .true.
1220 DO ispin = 1, dft_control%nspins
1221 CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1222 uniform_occupation = uniform_occupation .AND. my_uocc
1223 END DO
1224 IF (.NOT. uniform_occupation) THEN
1225 ALLOCATE (cdft_control%occupations(dft_control%nspins))
1226 DO ispin = 1, dft_control%nspins
1227 CALL get_mo_set(mo_set=mos(ispin), &
1228 nmo=nmo, &
1229 occupation_numbers=mo_occupations)
1230 ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1231 cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1232 END DO
1233 END IF
1234 END IF
1235
1236 ! Deallocate constraint storage if forces are not needed
1237 ! In case of a simulation with multiple force_evals,
1238 ! deallocate only if weight function should not be copied to different force_evals
1239 IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1240 CALL get_qs_env(qs_env, pw_env=pw_env)
1241 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1242 DO iatom = 1, SIZE(cdft_control%group)
1243 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1244 DEALLOCATE (cdft_control%group(iatom)%weight)
1245 END DO
1246 IF (cdft_control%atomic_charges) THEN
1247 DO iatom = 1, cdft_control%natoms
1248 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1249 END DO
1250 DEALLOCATE (cdft_control%charge)
1251 END IF
1252 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1253 cdft_control%becke_control%cavity_confine) THEN
1254 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1255 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1256 ELSE
1257 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1258 END IF
1259 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1260 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1261 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1262 END IF
1263 END IF
1264 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1265 cdft_control%need_pot = .true.
1266 cdft_control%external_control = .false.
1267 END IF
1268
1269 CALL timestop(handle)
1270
1271 END SUBROUTINE cdft_scf
1272
1273! **************************************************************************************************
1274!> \brief perform cleanup operations for cdft_control
1275!> \param cdft_control container for the external CDFT SCF loop variables
1276!> \par History
1277!> 12.2015 created [Nico Holmberg]
1278!> \author Nico Holmberg
1279! **************************************************************************************************
1280 SUBROUTINE cdft_control_cleanup(cdft_control)
1281 TYPE(cdft_control_type), POINTER :: cdft_control
1282
1283 IF (ASSOCIATED(cdft_control%constraint%variables)) &
1284 DEALLOCATE (cdft_control%constraint%variables)
1285 IF (ASSOCIATED(cdft_control%constraint%count)) &
1286 DEALLOCATE (cdft_control%constraint%count)
1287 IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1288 DEALLOCATE (cdft_control%constraint%gradient)
1289 IF (ASSOCIATED(cdft_control%constraint%energy)) &
1290 DEALLOCATE (cdft_control%constraint%energy)
1291 IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1292 cdft_control%constraint%deallocate_jacobian) &
1293 DEALLOCATE (cdft_control%constraint%inv_jacobian)
1294
1295 END SUBROUTINE cdft_control_cleanup
1296
1297! **************************************************************************************************
1298!> \brief Calculates the finite difference inverse Jacobian
1299!> \param qs_env the qs_environment_type where to compute the Jacobian
1300!> \par History
1301!> 01.2017 created [Nico Holmberg]
1302! **************************************************************************************************
1303 SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1304 TYPE(qs_environment_type), POINTER :: qs_env
1305
1306 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_calculate_inverse_jacobian'
1307
1308 CHARACTER(len=default_path_length) :: project_name
1309 INTEGER :: counter, handle, i, ispin, iter_count, &
1310 iwork, j, max_scf, nspins, nsteps, &
1311 nvar, nwork, output_unit, pwork, &
1312 tsteps, twork
1313 LOGICAL :: converged, explicit_jacobian, &
1314 should_build, should_stop, &
1315 use_md_history
1316 REAL(kind=dp) :: inv_error, step_size
1317 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1318 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1319 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1320 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1321 TYPE(cdft_control_type), POINTER :: cdft_control
1322 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1323 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1324 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1325 TYPE(dft_control_type), POINTER :: dft_control
1326 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1327 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1328 TYPE(mp_para_env_type), POINTER :: para_env
1329 TYPE(qs_energy_type), POINTER :: energy_qs
1330 TYPE(qs_ks_env_type), POINTER :: ks_env
1331 TYPE(qs_rho_type), POINTER :: rho
1332 TYPE(qs_scf_env_type), POINTER :: scf_env
1333 TYPE(scf_control_type), POINTER :: scf_control
1334
1335 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1336 ks_env, scf_env, scf_control, dft_control, cdft_control, &
1337 inv_jacobian, para_env, tmp_logger, energy_qs)
1338 logger => cp_get_default_logger()
1339
1340 cpassert(ASSOCIATED(qs_env))
1341 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1342 scf_control=scf_control, mos=mos, rho=rho, &
1343 dft_control=dft_control, &
1344 para_env=para_env, energy=energy_qs)
1345 explicit_jacobian = .false.
1346 should_build = .false.
1347 use_md_history = .false.
1348 iter_count = scf_env%outer_scf%iter_count
1349 ! Quick exit if optimizer does not require Jacobian
1350 IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1351 ! Check if Jacobian should be calculated and initialize
1352 CALL timeset(routinen, handle)
1353 CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1354 IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1355 ! Restart from previously calculated inverse Jacobian
1356 should_build = .false.
1357 CALL restart_inverse_jacobian(qs_env)
1358 END IF
1359 IF (should_build) THEN
1360 scf_env%outer_scf%deallocate_jacobian = .false.
1361 ! Actually need to (re)build the Jacobian
1362 IF (explicit_jacobian) THEN
1363 ! Build Jacobian with finite differences
1364 cdft_control => dft_control%qs_control%cdft_control
1365 IF (.NOT. ASSOCIATED(cdft_control)) &
1366 CALL cp_abort(__location__, &
1367 "Optimizers that need the explicit Jacobian can"// &
1368 " only be used together with a valid CDFT constraint.")
1369 ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1370 project_name = logger%iter_info%project_name
1371 CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1372 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1373 nspins = dft_control%nspins
1374 ALLOCATE (mos_stashed(nspins))
1375 DO ispin = 1, nspins
1376 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1377 END DO
1378 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1379 p_rmpv => rho_ao_kp(:, 1)
1380 ! Allocate work
1381 nvar = SIZE(scf_env%outer_scf%variables, 1)
1382 max_scf = scf_control%outer_scf%max_scf + 1
1383 ALLOCATE (gradient(nvar, max_scf))
1384 gradient = scf_env%outer_scf%gradient
1385 ALLOCATE (energy(max_scf))
1386 energy = scf_env%outer_scf%energy
1387 ALLOCATE (jacobian(nvar, nvar))
1388 jacobian = 0.0_dp
1389 nsteps = cdft_control%total_steps
1390 ! Setup finite difference scheme
1391 CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1392 twork = pwork - nwork
1393 DO i = 1, nvar
1394 jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1395 END DO
1396 ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1397 CALL cp_add_default_logger(tmp_logger)
1398 DO i = 1, nvar
1399 IF (output_unit > 0) THEN
1400 WRITE (output_unit, fmt="(A)") " "
1401 WRITE (output_unit, fmt="(A)") " #####################################"
1402 WRITE (output_unit, '(A,I3,A,I3,A)') &
1403 " ### Constraint ", i, " of ", nvar, " ###"
1404 WRITE (output_unit, fmt="(A)") " #####################################"
1405 END IF
1406 counter = 0
1407 DO iwork = nwork, pwork
1408 IF (iwork == 0) cycle
1409 counter = counter + 1
1410 IF (output_unit > 0) THEN
1411 WRITE (output_unit, fmt="(A)") " #####################################"
1412 WRITE (output_unit, '(A,I3,A,I3,A)') &
1413 " ### Energy evaluation ", counter, " of ", twork, " ###"
1414 WRITE (output_unit, fmt="(A)") " #####################################"
1415 END IF
1416 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1417 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1418 ELSE
1419 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1420 END IF
1421 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1422 scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1423 step_multiplier(iwork)*step_size
1424 CALL outer_loop_update_qs_env(qs_env, scf_env)
1425 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1426 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1427 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1428 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1429 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1430 ! Update (iter_count + 1) element of gradient and print constraint info
1431 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1432 CALL outer_loop_gradient(qs_env, scf_env)
1433 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1434 energy_qs, cdft_control%total_steps, &
1435 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1436 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1437 ! Update Jacobian
1438 DO j = 1, nvar
1439 jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1440 END DO
1441 ! Reset everything to last converged state
1442 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1443 scf_env%outer_scf%gradient = gradient
1444 scf_env%outer_scf%energy = energy
1445 cdft_control%total_steps = nsteps
1446 DO ispin = 1, nspins
1447 CALL deallocate_mo_set(mos(ispin))
1448 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1449 CALL calculate_density_matrix(mos(ispin), &
1450 p_rmpv(ispin)%matrix)
1451 END DO
1452 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1453 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1454 END DO
1455 END DO
1456 CALL cp_rm_default_logger()
1457 CALL cp_logger_release(tmp_logger)
1458 ! Finalize and invert Jacobian
1459 DO j = 1, nvar
1460 DO i = 1, nvar
1461 jacobian(i, j) = jacobian(i, j)/dh(j)
1462 END DO
1463 END DO
1464 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1465 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1466 inv_jacobian => scf_env%outer_scf%inv_jacobian
1467 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1468 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1469 ! Release temporary storage
1470 DO ispin = 1, nspins
1471 CALL deallocate_mo_set(mos_stashed(ispin))
1472 END DO
1473 DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1474 IF (output_unit > 0) THEN
1475 WRITE (output_unit, fmt="(/,A)") &
1476 " ================================== JACOBIAN CALCULATED =================================="
1477 CALL close_file(unit_number=output_unit)
1478 END IF
1479 ELSE
1480 ! Build a strictly diagonal Jacobian from history and invert it
1481 CALL build_diagonal_jacobian(qs_env, used_history)
1482 END IF
1483 END IF
1484 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1485 ! Write restart file for inverse Jacobian
1486 CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1487 END IF
1488 ! Update counter
1489 scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1490 CALL timestop(handle)
1491
1492 END SUBROUTINE qs_calculate_inverse_jacobian
1493
1494! **************************************************************************************************
1495!> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1496!> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1497!> variables.
1498!> \param qs_env the qs_environment_type where to perform the line search
1499!> \par History
1500!> 02.2017 created [Nico Holmberg]
1501! **************************************************************************************************
1502 SUBROUTINE qs_cdft_line_search(qs_env)
1503 TYPE(qs_environment_type), POINTER :: qs_env
1504
1505 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_cdft_line_search'
1506
1507 CHARACTER(len=default_path_length) :: project_name
1508 INTEGER :: handle, i, ispin, iter_count, &
1509 max_linesearch, max_scf, nspins, &
1510 nsteps, nvar, output_unit, tsteps
1511 LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1512 reached_maxls, should_exit, should_stop, sign_changed
1513 LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1514 REAL(kind=dp) :: alpha, alpha_ls, factor, norm_ls
1515 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1516 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1517 REAL(kind=dp), EXTERNAL :: dnrm2
1518 TYPE(cdft_control_type), POINTER :: cdft_control
1519 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1520 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1521 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1522 TYPE(dft_control_type), POINTER :: dft_control
1523 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1524 TYPE(mp_para_env_type), POINTER :: para_env
1525 TYPE(qs_energy_type), POINTER :: energy_qs
1526 TYPE(qs_ks_env_type), POINTER :: ks_env
1527 TYPE(qs_rho_type), POINTER :: rho
1528 TYPE(qs_scf_env_type), POINTER :: scf_env
1529 TYPE(scf_control_type), POINTER :: scf_control
1530
1531 CALL timeset(routinen, handle)
1532
1533 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1534 ks_env, scf_env, scf_control, dft_control, &
1535 cdft_control, inv_jacobian, para_env, &
1536 tmp_logger, energy_qs)
1537 logger => cp_get_default_logger()
1538
1539 cpassert(ASSOCIATED(qs_env))
1540 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1541 scf_control=scf_control, mos=mos, rho=rho, &
1542 dft_control=dft_control, &
1543 para_env=para_env, energy=energy_qs)
1544 do_linesearch = .false.
1545 SELECT CASE (scf_control%outer_scf%optimizer)
1546 CASE DEFAULT
1547 do_linesearch = .false.
1548 CASE (outer_scf_optimizer_newton_ls)
1549 do_linesearch = .true.
1550 CASE (outer_scf_optimizer_broyden)
1551 SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1552 CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1553 do_linesearch = .false.
1554 CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1555 cdft_control => dft_control%qs_control%cdft_control
1556 IF (.NOT. ASSOCIATED(cdft_control)) &
1557 CALL cp_abort(__location__, &
1558 "Optimizers that perform a line search can"// &
1559 " only be used together with a valid CDFT constraint")
1560 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1561 do_linesearch = .true.
1562 END SELECT
1563 END SELECT
1564 IF (do_linesearch) THEN
1565 block
1566 TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1567 cdft_control => dft_control%qs_control%cdft_control
1568 IF (.NOT. ASSOCIATED(cdft_control)) &
1569 CALL cp_abort(__location__, &
1570 "Optimizers that perform a line search can"// &
1571 " only be used together with a valid CDFT constraint")
1572 cpassert(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1573 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1574 alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1575 iter_count = scf_env%outer_scf%iter_count
1576 ! Redirect output from line search procedure to a new file by creating a temporary logger
1577 project_name = logger%iter_info%project_name
1578 CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1579 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1580 nspins = dft_control%nspins
1581 ALLOCATE (mos_stashed(nspins))
1582 DO ispin = 1, nspins
1583 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1584 END DO
1585 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1586 p_rmpv => rho_ao_kp(:, 1)
1587 nsteps = cdft_control%total_steps
1588 ! Allocate work
1589 nvar = SIZE(scf_env%outer_scf%variables, 1)
1590 max_scf = scf_control%outer_scf%max_scf + 1
1591 max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1592 continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1593 factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1594 continue_ls_exit = .false.
1595 found_solution = .false.
1596 ALLOCATE (gradient(nvar, max_scf))
1597 gradient = scf_env%outer_scf%gradient
1598 ALLOCATE (energy(max_scf))
1599 energy = scf_env%outer_scf%energy
1600 reached_maxls = .false.
1601 ! Broyden optimizers: perform update of inv_jacobian if necessary
1602 IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1603 CALL outer_loop_optimize(scf_env, scf_control)
1604 ! Reset the variables and prevent a reupdate of inv_jacobian
1605 scf_env%outer_scf%variables(:, iter_count + 1) = 0
1606 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1607 END IF
1608 ! Print some info
1609 IF (output_unit > 0) THEN
1610 WRITE (output_unit, fmt="(/,A)") &
1611 " ================================== LINE SEARCH STARTED =================================="
1612 WRITE (output_unit, fmt="(A,I5,A)") &
1613 " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1614 IF (continue_ls) THEN
1615 WRITE (output_unit, fmt="(A)") &
1616 " Line search continues until best step size is found or max steps are reached"
1617 END IF
1618 WRITE (output_unit, '(/,A,F5.3)') &
1619 " Initial step size: ", alpha
1620 WRITE (output_unit, '(/,A,F5.3)') &
1621 " Step size update factor: ", factor
1622 WRITE (output_unit, '(/,A,I10,A,I10)') &
1623 " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1624 END IF
1625 ! Perform backtracking line search
1626 CALL cp_add_default_logger(tmp_logger)
1627 DO i = 1, max_linesearch
1628 IF (output_unit > 0) THEN
1629 WRITE (output_unit, fmt="(A)") " "
1630 WRITE (output_unit, fmt="(A)") " #####################################"
1631 WRITE (output_unit, '(A,I10,A)') &
1632 " ### Line search step: ", i, " ###"
1633 WRITE (output_unit, fmt="(A)") " #####################################"
1634 END IF
1635 inv_jacobian => scf_env%outer_scf%inv_jacobian
1636 ! Newton update of CDFT variables with a step size of alpha
1637 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1638 matmul(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1639 ! With updated CDFT variables, perform SCF
1640 CALL outer_loop_update_qs_env(qs_env, scf_env)
1641 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1642 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1643 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1644 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1645 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1646 ! Update (iter_count + 1) element of gradient and print constraint info
1647 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1648 CALL outer_loop_gradient(qs_env, scf_env)
1649 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1650 energy_qs, cdft_control%total_steps, &
1651 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1652 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1653 ! Store sign of initial gradient for each variable for continue_ls
1654 IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1655 ALLOCATE (positive_sign(nvar))
1656 DO ispin = 1, nvar
1657 positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp
1658 END DO
1659 END IF
1660 ! Check if the L2 norm of the gradient decreased
1661 inv_jacobian => scf_env%outer_scf%inv_jacobian
1662 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .LT. &
1663 dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1664 ! Optimal step size found
1665 IF (.NOT. continue_ls) THEN
1666 should_exit = .true.
1667 ELSE
1668 ! But line search continues for at least one more iteration in an attempt to find a better solution
1669 ! if max number of steps is not exceeded
1670 IF (found_solution) THEN
1671 ! Check if the norm also decreased w.r.t. to previously found solution
1672 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .GT. norm_ls) THEN
1673 ! Norm increased => accept previous solution and exit
1674 continue_ls_exit = .true.
1675 END IF
1676 END IF
1677 ! Store current state and the value of alpha
1678 IF (.NOT. continue_ls_exit) THEN
1679 should_exit = .false.
1680 alpha_ls = alpha
1681 found_solution = .true.
1682 norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1683 ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1684 ! In this case we should exit because further line search steps will just increase the norm
1685 sign_changed = .true.
1686 DO ispin = 1, nvar
1687 sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1688 scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp)
1689 END DO
1690 IF (.NOT. ALLOCATED(mos_ls)) THEN
1691 ALLOCATE (mos_ls(nspins))
1692 ELSE
1693 DO ispin = 1, nspins
1694 CALL deallocate_mo_set(mos_ls(ispin))
1695 END DO
1696 END IF
1697 DO ispin = 1, nspins
1698 CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1699 END DO
1700 alpha = alpha*factor
1701 ! Exit on last iteration
1702 IF (i == max_linesearch) continue_ls_exit = .true.
1703 ! Exit if constraint target is satisfied to requested tolerance
1704 IF (sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) .LT. &
1705 scf_control%outer_scf%eps_scf) &
1706 continue_ls_exit = .true.
1707 ! Exit if line search jumped over the optimal step length
1708 IF (sign_changed) continue_ls_exit = .true.
1709 END IF
1710 END IF
1711 ELSE
1712 ! Gradient increased => alpha is too large (if the gradient function is smooth)
1713 should_exit = .false.
1714 ! Update alpha using Armijo's scheme
1715 alpha = alpha*factor
1716 END IF
1717 IF (continue_ls_exit) THEN
1718 ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1719 alpha = alpha_ls
1720 DO ispin = 1, nspins
1721 CALL deallocate_mo_set(mos(ispin))
1722 CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1723 CALL calculate_density_matrix(mos(ispin), &
1724 p_rmpv(ispin)%matrix)
1725 CALL deallocate_mo_set(mos_ls(ispin))
1726 END DO
1727 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1728 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1729 DEALLOCATE (mos_ls)
1730 should_exit = .true.
1731 END IF
1732 ! Reached max steps and SCF converged: continue with last iterated step size
1733 IF (.NOT. should_exit .AND. &
1734 (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1735 should_exit = .true.
1736 reached_maxls = .true.
1737 alpha = alpha*(1.0_dp/factor)
1738 END IF
1739 ! Reset outer SCF environment to last converged state
1740 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1741 scf_env%outer_scf%gradient = gradient
1742 scf_env%outer_scf%energy = energy
1743 ! Exit line search if a suitable step size was found
1744 IF (should_exit) EXIT
1745 ! Reset the electronic structure
1746 cdft_control%total_steps = nsteps
1747 DO ispin = 1, nspins
1748 CALL deallocate_mo_set(mos(ispin))
1749 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1750 CALL calculate_density_matrix(mos(ispin), &
1751 p_rmpv(ispin)%matrix)
1752 END DO
1753 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1754 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1755 END DO
1756 scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1757 IF (.NOT. should_exit) THEN
1758 CALL cp_warn(__location__, &
1759 "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1760 scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1761 END IF
1762 IF (reached_maxls) &
1763 CALL cp_warn(__location__, &
1764 "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1765 CALL cp_rm_default_logger()
1766 CALL cp_logger_release(tmp_logger)
1767 ! Release temporary storage
1768 DO ispin = 1, nspins
1769 CALL deallocate_mo_set(mos_stashed(ispin))
1770 END DO
1771 DEALLOCATE (mos_stashed, gradient, energy)
1772 IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1773 IF (output_unit > 0) THEN
1774 WRITE (output_unit, fmt="(/,A)") &
1775 " ================================== LINE SEARCH COMPLETE =================================="
1776 CALL close_file(unit_number=output_unit)
1777 END IF
1778 END block
1779 END IF
1780
1781 CALL timestop(handle)
1782
1783 END SUBROUTINE qs_cdft_line_search
1784
1785END 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:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
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:70
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:45
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:233
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
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:794
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
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:119
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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:744
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:744
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:744
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:744
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:734
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:744
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:744
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:201
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:744
input_constants::cdft2ot
integer, parameter, public cdft2ot
Definition input_constants.F:769
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:725
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:515
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:725
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:515
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:515
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:734
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:744
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:515
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:515
input_constants::ot2cdft
integer, parameter, public ot2cdft
Definition input_constants.F:769
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:75
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
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:147
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::restart_preconditioner
subroutine, public restart_preconditioner(qs_env, preconditioner, prec_type, nspins)
Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them...
Definition preconditioner.F:244
preconditioner::prepare_preconditioner
subroutine, public prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
...
Definition preconditioner.F:309
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
qs_block_davidson_types
module that contains the algorithms to perform an itrative diagonalization by the block-Davidson appr...
Definition qs_block_davidson_types.F:18
qs_block_davidson_types::block_davidson_deallocate
subroutine, public block_davidson_deallocate(bdav_env)
...
Definition qs_block_davidson_types.F:138
qs_cdft_scf_utils
Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
Definition qs_cdft_scf_utils.F:14
qs_cdft_scf_utils::prepare_jacobian_stencil
subroutine, public prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated b...
Definition qs_cdft_scf_utils.F:65
qs_cdft_scf_utils::build_diagonal_jacobian
subroutine, public build_diagonal_jacobian(qs_env, used_history)
Builds a strictly diagonal inverse Jacobian from MD/SCF history.
Definition qs_cdft_scf_utils.F:205
qs_cdft_scf_utils::print_inverse_jacobian
subroutine, public print_inverse_jacobian(logger, inv_jacobian, iter_count)
Prints the finite difference inverse Jacobian to file.
Definition qs_cdft_scf_utils.F:326
qs_cdft_scf_utils::create_tmp_logger
subroutine, public create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
Creates a temporary logger for redirecting output to a new file.
Definition qs_cdft_scf_utils.F:364
qs_cdft_scf_utils::restart_inverse_jacobian
subroutine, public restart_inverse_jacobian(qs_env)
Restarts the finite difference inverse Jacobian.
Definition qs_cdft_scf_utils.F:284
qs_cdft_scf_utils::initialize_inverse_jacobian
subroutine, public initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
Checks if the inverse Jacobian should be calculated and initializes the calculation.
Definition qs_cdft_scf_utils.F:399
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
qs_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_clear
pure subroutine, public qs_diis_b_clear(diis_buffer)
clears the buffer
Definition qs_diis.F: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::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, 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, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1065
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, 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, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:518
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_p_mix_new
subroutine, public evaluate_core_matrix_p_mix_new(qs_env)
Calculates the traces of the core matrices and the density matrix.
Definition qs_ks_methods.F:1200
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:1082
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:927
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_mo_set_to_restart
subroutine, public write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set)
...
Definition qs_mo_io.F:107
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_simple
subroutine, public make_basis_simple(vmatrix, ncol)
given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice,...
Definition qs_mo_methods.F:353
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:88
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::duplicate_mo_set
subroutine, public duplicate_mo_set(mo_set_new, mo_set_old)
allocate a new mo_set, and copy the old data
Definition qs_mo_types.F:149
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_mo_types::reassign_allocated_mos
subroutine, public reassign_allocated_mos(mo_set_new, mo_set_old)
reassign an already allocated mo_set
Definition qs_mo_types.F:109
qs_ot_scf
basic functionality for using ot in the scf routines.
Definition qs_ot_scf.F:14
qs_ot_scf::ot_scf_read_input
subroutine, public ot_scf_read_input(qs_ot_env, scf_section)
...
Definition qs_ot_scf.F:71
qs_ot_scf::ot_scf_init
subroutine, public ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
...
Definition qs_ot_scf.F:355
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:377
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:146
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:564
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:685
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:90
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:655
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:302
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:525
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:484
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:122
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:837
qs_scf_output::qs_scf_outer_loop_info
subroutine, public qs_scf_outer_loop_info(output_unit, scf_control, scf_env, energy, total_steps, should_stop, outer_loop_converged)
writes basic information obtained in a scf outer loop step
Definition qs_scf_output.F:491
qs_scf_output::qs_scf_write_mos
subroutine, public qs_scf_write_mos(qs_env, scf_env, final_mos)
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
Definition qs_scf_output.F:178
qs_scf_output::qs_scf_loop_info
subroutine, public qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
writes basic information obtained in a scf step
Definition qs_scf_output.F:528
qs_scf_output::qs_scf_cdft_info
subroutine, public qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, energy, total_steps, should_stop, outer_loop_converged, cdft_loop)
writes CDFT constraint information and optionally CDFT scf loop info
Definition qs_scf_output.F:978
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:1018
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:671
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:202
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:947
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:346
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:1061
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_purge_history
subroutine, public wfi_purge_history(qs_env)
purges wf_history retaining only the latest snapshot
Definition qs_wf_history_methods.F:1063
qs_wf_history_methods::wfi_update
subroutine, public wfi_update(wf_history, qs_env, dt)
updates the snapshot buffer, taking a new snapshot
Definition qs_wf_history_methods.F:968
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
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_update_charges
subroutine, public tb_update_charges(qs_env, dft_control, tb, calculate_forces, use_rho)
...
Definition tblite_interface.F:841
tblite_interface::tb_get_energy
subroutine, public tb_get_energy(qs_env, tb, energy)
...
Definition tblite_interface.F:333
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:586
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
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:55
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:150
message_passing::mp_comm_type
Definition message_passing.F:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F: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:219
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
scf_control_types::scf_control_type
Definition scf_control_types.F:124