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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: get_ks_env,&
129 qs_ks_did_change,&
130 qs_ks_env_type
131 USE qs_mo_io, ONLY: write_mo_set_to_restart
132 USE qs_mo_methods, ONLY: make_basis_simple,&
133 make_basis_sm
134 USE qs_mo_occupation, ONLY: set_mo_occupation
135 USE qs_mo_types, ONLY: deallocate_mo_set,&
136 duplicate_mo_set,&
137 get_mo_set,&
138 mo_set_type,&
139 reassign_allocated_mos
140 USE qs_ot, ONLY: qs_ot_new_preconditioner
141 USE qs_ot_scf, ONLY: ot_scf_init,&
142 ot_scf_read_input
143 USE qs_outer_scf, ONLY: outer_loop_gradient,&
144 outer_loop_optimize,&
145 outer_loop_purge_history,&
146 outer_loop_switch,&
147 outer_loop_update_qs_env
148 USE qs_rho_methods, ONLY: qs_rho_update_rho
149 USE qs_rho_types, ONLY: qs_rho_get,&
150 qs_rho_type
151 USE qs_scf_initialization, ONLY: qs_scf_env_initialize
152 USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
153 qs_scf_check_outer_exit,&
154 qs_scf_density_mixing,&
155 qs_scf_inner_finalize,&
156 qs_scf_new_mos,&
157 qs_scf_new_mos_kp,&
158 qs_scf_rho_update,&
159 qs_scf_set_loop_flags
160 USE qs_scf_output, ONLY: qs_scf_cdft_info,&
161 qs_scf_cdft_initial_info,&
162 qs_scf_loop_info,&
163 qs_scf_loop_print,&
164 qs_scf_outer_loop_info,&
165 qs_scf_write_mos
166 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
167 USE qs_scf_types, ONLY: &
168 block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
169 general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
170 smeagol_method_nr, special_diag_method_nr
171 USE qs_wf_history_methods, ONLY: wfi_purge_history,&
172 wfi_update
173 USE scf_control_types, ONLY: scf_control_type
174 USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
175 run_smeagol_emtrans
176 USE tblite_interface, ONLY: tb_get_energy,&
177 tb_update_charges
178#include "./base/base_uses.f90"
179
180 IMPLICIT NONE
181
182 PRIVATE
183
184 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
185 LOGICAL, PRIVATE :: reuse_precond = .false.
186 LOGICAL, PRIVATE :: used_history = .false.
187
188 PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
189
190CONTAINS
191
192! **************************************************************************************************
193!> \brief perform an scf procedure in the given qs_env
194!> \param qs_env the qs_environment where to perform the scf procedure
195!> \param has_converged ...
196!> \param total_scf_steps ...
197!> \par History
198!> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
199!> \author fawzi
200!> \note
201! **************************************************************************************************
202 SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
203 TYPE(qs_environment_type), POINTER :: qs_env
204 LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
205 INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
206
207 INTEGER :: ihistory, max_scf_tmp, tsteps
208 LOGICAL :: converged, outer_scf_loop, should_stop
209 LOGICAL, SAVE :: first_step_flag = .true.
210 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
211 TYPE(cp_logger_type), POINTER :: logger
212 TYPE(dft_control_type), POINTER :: dft_control
213 TYPE(qs_scf_env_type), POINTER :: scf_env
214 TYPE(scf_control_type), POINTER :: scf_control
215 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
216
217 NULLIFY (scf_env)
218 logger => cp_get_default_logger()
219 cpassert(ASSOCIATED(qs_env))
220 IF (PRESENT(has_converged)) THEN
221 has_converged = .false.
222 END IF
223 IF (PRESENT(total_scf_steps)) THEN
224 total_scf_steps = 0
225 END IF
226 CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
227 dft_control=dft_control, scf_control=scf_control)
228 IF (scf_control%max_scf > 0) THEN
229
230 dft_section => section_vals_get_subs_vals(input, "DFT")
231 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
232
233 IF (.NOT. ASSOCIATED(scf_env)) THEN
234 CALL qs_scf_env_initialize(qs_env, scf_env)
235 ! Moved here from qs_scf_env_initialize to be able to have more scf_env
236 CALL set_qs_env(qs_env, scf_env=scf_env)
237 ELSE
238 CALL qs_scf_env_initialize(qs_env, scf_env)
239 END IF
240
241 IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN
242 max_scf_tmp = scf_control%max_scf
243 scf_control%max_scf = 1
244 outer_scf_loop = scf_control%outer_scf%have_scf
245 scf_control%outer_scf%have_scf = .false.
246 END IF
247
248 IF (.NOT. dft_control%qs_control%cdft) THEN
249 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
250 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
251 ELSE
252 ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
253 CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
254 END IF
255
256 ! If SCF has not converged, then we should not start MP2
257 IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
258
259 ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
260 IF (scf_control%outer_scf%have_scf) THEN
261 ihistory = scf_env%outer_scf%iter_count
262 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
263 variable_history=variable_history)
264 ! We only store the latest two values
265 gradient_history(:, 1) = gradient_history(:, 2)
266 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
267 variable_history(:, 1) = variable_history(:, 2)
268 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
269 ! Reset flag
270 IF (used_history) used_history = .false.
271 ! Update a counter and check if the Jacobian should be deallocated
272 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
273 scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
274 IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) .GE. &
275 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
276 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
277 scf_env%outer_scf%deallocate_jacobian = .true.
278 END IF
279 END IF
280 ! *** add the converged wavefunction to the wavefunction history
281 IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
282 ((scf_control%density_guess .NE. history_guess) .OR. &
283 (.NOT. first_step_flag))) THEN
284 IF (.NOT. dft_control%qs_control%cdft) THEN
285 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
286 ELSE
287 IF (dft_control%qs_control%cdft_control%should_purge) THEN
288 CALL wfi_purge_history(qs_env)
289 CALL outer_loop_purge_history(qs_env)
290 dft_control%qs_control%cdft_control%should_purge = .false.
291 ELSE
292 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
293 END IF
294 END IF
295 ELSE IF ((scf_control%density_guess .EQ. history_guess) .AND. &
296 (first_step_flag)) THEN
297 scf_control%max_scf = max_scf_tmp
298 scf_control%outer_scf%have_scf = outer_scf_loop
299 first_step_flag = .false.
300 END IF
301
302 ! *** compute properties that depend on the converged wavefunction
303 IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
304
305 ! *** SMEAGOL interface ***
306 IF (.NOT. (should_stop)) THEN
307 ! compute properties that depend on the converged wavefunction ..
308 CALL run_smeagol_emtrans(qs_env, last=.true., iter=0)
309 ! .. or save matrices related to bulk leads
310 CALL run_smeagol_bulktrans(qs_env)
311 END IF
312
313 ! *** cleanup
314 CALL scf_env_cleanup(scf_env)
315 IF (dft_control%qs_control%cdft) &
316 CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
317
318 IF (PRESENT(has_converged)) THEN
319 has_converged = converged
320 END IF
321 IF (PRESENT(total_scf_steps)) THEN
322 total_scf_steps = tsteps
323 END IF
324
325 END IF
326
327 END SUBROUTINE scf
328
329! **************************************************************************************************
330!> \brief perform an scf loop
331!> \param scf_env the scf_env where to perform the scf procedure
332!> \param scf_control ...
333!> \param qs_env the qs_env, the scf_env lives in
334!> \param converged will be true / false if converged is reached
335!> \param should_stop ...
336!> \param total_scf_steps ...
337!> \par History
338!> long history, see cvs and qs_scf module history
339!> 02.2003 introduced scf_env [fawzi]
340!> 09.2005 Frozen density approximation [TdK]
341!> 06.2007 Check for SCF iteration count early [jgh]
342!> 10.2019 switch_surf_dip [SGh]
343!> \author Matthias Krack
344!> \note
345! **************************************************************************************************
346 SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
347
348 TYPE(qs_scf_env_type), POINTER :: scf_env
349 TYPE(scf_control_type), POINTER :: scf_control
350 TYPE(qs_environment_type), POINTER :: qs_env
351 LOGICAL, INTENT(OUT) :: converged, should_stop
352 INTEGER, INTENT(OUT) :: total_scf_steps
353
354 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_env_do_scf'
355
356 CHARACTER(LEN=default_string_length) :: description, name
357 INTEGER :: ext_master_id, handle, handle2, i_tmp, &
358 ic, ispin, iter_count, output_unit, &
359 scf_energy_message_tag, total_steps
360 LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, &
361 inner_loop_converged, just_energy, outer_loop_converged
362 REAL(kind=dp) :: t1, t2
363 REAL(kind=dp), DIMENSION(3) :: res_val_3
364 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
365 TYPE(cp_logger_type), POINTER :: logger
366 TYPE(cp_result_type), POINTER :: results
367 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
368 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
369 TYPE(dft_control_type), POINTER :: dft_control
370 TYPE(energy_correction_type), POINTER :: ec_env
371 TYPE(kpoint_type), POINTER :: kpoints
372 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
373 TYPE(mp_comm_type) :: external_comm
374 TYPE(mp_para_env_type), POINTER :: para_env
375 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
376 TYPE(pw_env_type), POINTER :: pw_env
377 TYPE(qs_charges_type), POINTER :: qs_charges
378 TYPE(qs_energy_type), POINTER :: energy
379 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
380 TYPE(qs_ks_env_type), POINTER :: ks_env
381 TYPE(qs_rho_type), POINTER :: rho
382 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
383
384 CALL timeset(routinen, handle)
385
386 NULLIFY (dft_control, rho, energy, &
387 logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
388 particle_set, dft_section, input, &
389 scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
390
391 cpassert(ASSOCIATED(scf_env))
392 cpassert(ASSOCIATED(qs_env))
393
394 logger => cp_get_default_logger()
395 t1 = m_walltime()
396
397 CALL get_qs_env(qs_env=qs_env, &
398 energy=energy, &
399 particle_set=particle_set, &
400 qs_charges=qs_charges, &
401 ks_env=ks_env, &
402 atomic_kind_set=atomic_kind_set, &
403 qs_kind_set=qs_kind_set, &
404 rho=rho, &
405 mos=mos, &
406 input=input, &
407 dft_control=dft_control, &
408 do_kpoints=do_kpoints, &
409 kpoints=kpoints, &
410 results=results, &
411 pw_env=pw_env, &
412 para_env=para_env)
413
414 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
415
416 dft_section => section_vals_get_subs_vals(input, "DFT")
417 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
418
419 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
420 extension=".scfLog")
421
422 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
423 "SCF WAVEFUNCTION OPTIMIZATION"
424
425 ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
426 IF (dft_control%switch_surf_dip) THEN
427 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
428 DO ispin = 1, dft_control%nspins
429 CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
430 END DO
431 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
432 "COPIED mos_last_converged ---> mos"
433 END IF
434
435 IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
436 WRITE (unit=output_unit, &
437 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
438 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
439 repeat("-", 78)
440 END IF
441 CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
442
443 ! check for external communicator and if the intermediate energy should be sent
444 res_val_3(:) = -1.0_dp
445 description = "[EXT_SCF_ENER_COMM]"
446 IF (test_for_result(results, description=description)) THEN
447 CALL get_results(results, description=description, &
448 values=res_val_3, n_entries=i_tmp)
449 cpassert(i_tmp .EQ. 3)
450 IF (all(res_val_3(:) .LE. 0.0)) &
451 CALL cp_abort(__location__, &
452 " Trying to access result ("//trim(description)// &
453 ") which is not correctly stored.")
454 CALL external_comm%set_handle(nint(res_val_3(1)))
455 END IF
456 ext_master_id = nint(res_val_3(2))
457 scf_energy_message_tag = nint(res_val_3(3))
458
459 ! *** outer loop of the scf, can treat other variables,
460 ! *** such as lagrangian multipliers
461 scf_env%outer_scf%iter_count = 0
462 iter_count = 0
463 total_steps = 0
464 energy%tot_old = 0.0_dp
465
466 scf_outer_loop: DO
467
468 CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
469 scf_section=scf_section)
470
471 CALL qs_scf_set_loop_flags(scf_env, diis_step, &
472 energy_only, just_energy, exit_inner_loop)
473
474 ! decide whether to switch off dipole correction for convergence purposes
475 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
476 IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
477 (scf_env%outer_scf%iter_count > floor(scf_control%outer_scf%max_scf/2.0_dp))) THEN
478 IF (dft_control%switch_surf_dip) THEN
479 dft_control%surf_dip_correct_switch = .false.
480 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
481 "SURFACE DIPOLE CORRECTION switched off"
482 END IF
483 END IF
484
485 scf_loop: DO
486
487 CALL timeset(routinen//"_inner_loop", handle2)
488
489 IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
490 iter_count = iter_count + 1
491 CALL cp_iterate(logger%iter_info, last=.false., iter_nr=iter_count)
492
493 IF (output_unit > 0) CALL m_flush(output_unit)
494
495 total_steps = total_steps + 1
496 just_energy = energy_only
497
498 CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
499 calculate_forces=.false.)
500
501 ! print 'heavy weight' or relatively expensive quantities
502 CALL qs_scf_loop_print(qs_env, scf_env, para_env)
503
504 IF (do_kpoints) THEN
505 ! kpoints
506 IF (dft_control%hairy_probes .EQV. .true.) THEN
507 scf_control%smear%do_smear = .false.
508 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe)
509 ELSE
510 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
511 END IF
512 ELSE
513 ! Gamma points only
514 IF (dft_control%hairy_probes .EQV. .true.) THEN
515 scf_control%smear%do_smear = .false.
516 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
517 dft_control%probe)
518 ELSE
519 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
520 END IF
521 END IF
522
523 ! Print requested MO information (can be computationally expensive with OT)
524 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.false.)
525
526 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
527 CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .false., .false.)
528 CALL evaluate_core_matrix_p_mix_new(qs_env)
529 CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
530 END IF
531
532 CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
533
534 t2 = m_walltime()
535
536 CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
537
538 IF (.NOT. just_energy) energy%tot_old = energy%total
539
540 ! check for external communicator and if the intermediate energy should be sent
541 IF (scf_energy_message_tag .GT. 0) THEN
542 CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
543 END IF
544
545 CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
546 exit_inner_loop, inner_loop_converged, output_unit)
547
548 ! In case we decide to exit we perform few more check to see if this one
549 ! is really the last SCF step
550 IF (exit_inner_loop) THEN
551
552 CALL qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
553
554 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
555 outer_loop_converged, exit_outer_loop)
556
557 ! Let's tag the last SCF cycle so we can print informations only of the last step
558 IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.true., iter_nr=iter_count)
559
560 END IF
561
562 IF (do_kpoints) THEN
563 CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
564 ELSE
565 ! Write wavefunction restart file
566 IF (scf_env%method == ot_method_nr) THEN
567 ! With OT: provide the Kohn-Sham matrix for the calculation of the MO eigenvalues
568 CALL get_ks_env(ks_env=ks_env, matrix_ks=matrix_ks)
569 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set, &
570 matrix_ks=matrix_ks)
571 ELSE
572 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
573 END IF
574
575 END IF
576
577 ! Exit if we have finished with the SCF inner loop
578 IF (exit_inner_loop) THEN
579 CALL timestop(handle2)
580 EXIT scf_loop
581 END IF
582
583 IF (.NOT. btest(cp_print_key_should_output(logger%iter_info, &
584 scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
585 t1 = m_walltime()
586
587 ! mixing methods have the new density matrix in p_mix_new
588 IF (scf_env%mixing_method > 0) THEN
589 DO ic = 1, SIZE(rho_ao_kp, 2)
590 DO ispin = 1, dft_control%nspins
591 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
592 CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
593 END DO
594 END DO
595 END IF
596
597 CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
598 mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
599
600 CALL timestop(handle2)
601
602 END DO scf_loop
603
604 IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
605
606 ! In case we use the OUTER SCF loop let's print some info..
607 CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
608 energy, total_steps, should_stop, outer_loop_converged)
609
610 ! Save MOs to converged MOs if outer_loop_converged and surf_dip_correct_switch is true
611 IF (exit_outer_loop) THEN
612 IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
613 (dft_control%surf_dip_correct_switch)) THEN
614 DO ispin = 1, dft_control%nspins
615 CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
616 END DO
617 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
618 "COPIED mos ---> mos_last_converged"
619 END IF
620 END IF
621
622 IF (exit_outer_loop) EXIT scf_outer_loop
623
624 !
625 CALL outer_loop_optimize(scf_env, scf_control)
626 CALL outer_loop_update_qs_env(qs_env, scf_env)
627 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
628
629 END DO scf_outer_loop
630
631 converged = inner_loop_converged .AND. outer_loop_converged
632 total_scf_steps = total_steps
633
634 IF (dft_control%qs_control%cdft) &
635 dft_control%qs_control%cdft_control%total_steps = &
636 dft_control%qs_control%cdft_control%total_steps + total_steps
637
638 IF (.NOT. converged) THEN
639 IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
640 CALL cp_warn(__location__, "SCF run NOT converged")
641 ELSE
642 CALL cp_abort(__location__, &
643 "SCF run NOT converged. To continue the calculation "// &
644 "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
645 END IF
646 END IF
647
648 ! Skip Harris functional calculation if ground-state is NOT converged
649 IF (qs_env%energy_correction) THEN
650 CALL get_qs_env(qs_env, ec_env=ec_env)
651 ec_env%do_skip = .false.
652 IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .true.
653 END IF
654
655 ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
656 DO ispin = 1, SIZE(mos) !fm -> dbcsr
657 IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
658 IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
659 cpabort("mo_coeff_b is not allocated") !fm->dbcsr
660 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
661 mos(ispin)%mo_coeff) !fm -> dbcsr
662 END IF !fm->dbcsr
663 END DO !fm -> dbcsr
664
665 CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
666 CALL timestop(handle)
667
668 END SUBROUTINE scf_env_do_scf
669
670! **************************************************************************************************
671!> \brief inits those objects needed if you want to restart the scf with, say
672!> only a new initial guess, or different density functional or ...
673!> this will happen just before the scf loop starts
674!> \param scf_env ...
675!> \param qs_env ...
676!> \param scf_section ...
677!> \par History
678!> 03.2006 created [Joost VandeVondele]
679! **************************************************************************************************
680 SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
681
682 TYPE(qs_scf_env_type), POINTER :: scf_env
683 TYPE(qs_environment_type), POINTER :: qs_env
684 TYPE(section_vals_type), POINTER :: scf_section
685
686 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_scf_loop'
687
688 INTEGER :: handle, ispin, nmo, number_of_ot_envs
689 LOGICAL :: do_kpoints, do_rotation, &
690 has_unit_metric, is_full_all
691 TYPE(cp_fm_type), POINTER :: mo_coeff
692 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
693 TYPE(dbcsr_type), POINTER :: orthogonality_metric
694 TYPE(dft_control_type), POINTER :: dft_control
695 TYPE(kpoint_type), POINTER :: kpoints
696 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
697 TYPE(scf_control_type), POINTER :: scf_control
698
699 CALL timeset(routinen, handle)
700
701 NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
702
703 cpassert(ASSOCIATED(scf_env))
704 cpassert(ASSOCIATED(qs_env))
705
706 CALL get_qs_env(qs_env=qs_env, &
707 scf_control=scf_control, &
708 dft_control=dft_control, &
709 do_kpoints=do_kpoints, &
710 kpoints=kpoints, &
711 mos=mos)
712
713 ! if using mo_coeff_b then copy to fm
714 DO ispin = 1, SIZE(mos) !fm->dbcsr
715 IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
716 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
717 END IF !fm->dbcsr
718 END DO !fm->dbcsr
719
720 ! this just guarantees that all mo_occupations match the eigenvalues, if smear
721 DO ispin = 1, dft_control%nspins
722 ! do not reset mo_occupations if the maximum overlap method is in use
723 IF (.NOT. scf_control%diagonalization%mom) THEN
724 !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
725 !and switches off the standard smearing
726 IF (dft_control%hairy_probes .EQV. .true.) THEN
727 IF (scf_env%outer_scf%iter_count > 0) THEN
728 scf_control%smear%do_smear = .false.
729 CALL set_mo_occupation(mo_set=mos(ispin), &
730 smear=scf_control%smear, &
731 probe=dft_control%probe)
732 END IF
733 ELSE
734 CALL set_mo_occupation(mo_set=mos(ispin), &
735 smear=scf_control%smear)
736 END IF
737 END IF
738 END DO
739
740 SELECT CASE (scf_env%method)
741 CASE DEFAULT
742
743 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
744
745 CASE (filter_matrix_diag_method_nr)
746
747 IF (.NOT. scf_env%skip_diis) THEN
748 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
749 ALLOCATE (scf_env%scf_diis_buffer)
750 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
751 END IF
752 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
753 END IF
754
755 CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
756 IF (.NOT. scf_env%skip_diis) THEN
757 IF (do_kpoints) THEN
758 IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
759 ALLOCATE (kpoints%scf_diis_buffer)
760 CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
761 END IF
762 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
763 ELSE
764 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
765 ALLOCATE (scf_env%scf_diis_buffer)
766 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
767 END IF
768 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
769 END IF
770 END IF
771
772 CASE (ot_diag_method_nr)
773 CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
774
775 IF (.NOT. scf_env%skip_diis) THEN
776 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
777 ALLOCATE (scf_env%scf_diis_buffer)
778 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
779 END IF
780 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
781 END IF
782
783 ! disable DFTB and SE for now
784 IF (dft_control%qs_control%dftb .OR. &
785 dft_control%qs_control%xtb .OR. &
786 dft_control%qs_control%semi_empirical) THEN
787 cpabort("DFTB and SE not available with OT/DIAG")
788 END IF
789
790 ! if an old preconditioner is still around (i.e. outer SCF is active),
791 ! remove it if this could be worthwhile
792 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
793 scf_control%diagonalization%ot_settings%preconditioner_type, &
794 dft_control%nspins)
795
796 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
797 scf_control%diagonalization%ot_settings%preconditioner_type, &
798 scf_control%diagonalization%ot_settings%precond_solver_type, &
799 scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
800
801 CASE (block_davidson_diag_method_nr)
802 ! Preconditioner initialized within the loop, when required
803 CASE (ot_method_nr)
804 CALL get_qs_env(qs_env, &
805 has_unit_metric=has_unit_metric, &
806 matrix_s=matrix_s, &
807 matrix_ks=matrix_ks)
808
809 ! reortho the wavefunctions if we are having an outer scf and
810 ! this is not the first iteration
811 ! this is useful to avoid the build-up of numerical noise
812 ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
813 IF (scf_control%do_outer_scf_reortho) THEN
814 IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
815 IF (scf_env%outer_scf%iter_count > 0) THEN
816 DO ispin = 1, dft_control%nspins
817 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
818 IF (has_unit_metric) THEN
819 CALL make_basis_simple(mo_coeff, nmo)
820 ELSE
821 CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
822 END IF
823 END DO
824 END IF
825 END IF
826 ELSE
827 ! dont need any dirty trick for the numerically stable irac algorithm.
828 END IF
829
830 IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
831
832 ! restricted calculations require just one set of OT orbitals
833 number_of_ot_envs = dft_control%nspins
834 IF (dft_control%restricted) number_of_ot_envs = 1
835
836 ALLOCATE (scf_env%qs_ot_env(number_of_ot_envs))
837
838 ! XXX Joost XXX should disentangle reading input from this part
839 IF (scf_env%outer_scf%iter_count > 0) THEN
840 IF (scf_env%iter_delta < scf_control%eps_diis) THEN
841 scf_env%qs_ot_env(1)%settings%ot_state = 1
842 END IF
843 END IF
844 !
845 CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
846 !
847 IF (scf_env%outer_scf%iter_count > 0) THEN
848 IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
849 scf_control%max_scf = max(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
850 scf_control%max_scf)
851 END IF
852 END IF
853
854 ! keep a note that we are restricted
855 IF (dft_control%restricted) THEN
856 scf_env%qs_ot_env(1)%restricted = .true.
857 ! requires rotation
858 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
859 CALL cp_abort(__location__, &
860 "Restricted calculation with OT requires orbital rotation. Please "// &
861 "activate the OT%ROTATION keyword!")
862 ELSE
863 scf_env%qs_ot_env(:)%restricted = .false.
864 END IF
865
866 ! this will rotate the MOs to be eigen states, which is not compatible with rotation
867 ! e.g. mo_derivs here do not yet include potentially different occupations numbers
868 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
869 ! only full all needs rotation
870 is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
871 IF (do_rotation .AND. is_full_all) &
872 cpabort('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
873
874 ! might need the KS matrix to init properly
875 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., &
876 calculate_forces=.false.)
877
878 ! if an old preconditioner is still around (i.e. outer SCF is active),
879 ! remove it if this could be worthwhile
880 IF (.NOT. reuse_precond) &
881 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
882 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
883 dft_control%nspins)
884
885 !
886 ! preconditioning still needs to be done correctly with has_unit_metric
887 ! notice that a big part of the preconditioning (S^-1) is fine anyhow
888 !
889 IF (has_unit_metric) THEN
890 NULLIFY (orthogonality_metric)
891 ELSE
892 orthogonality_metric => matrix_s(1)%matrix
893 END IF
894
895 IF (.NOT. reuse_precond) &
896 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
897 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
898 scf_env%qs_ot_env(1)%settings%precond_solver_type, &
899 scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
900 has_unit_metric=has_unit_metric, &
901 chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
902 IF (reuse_precond) reuse_precond = .false.
903
904 CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
905 broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
906 qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
907
908 SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
909 CASE (ot_precond_none)
910 CASE (ot_precond_full_all, ot_precond_full_single_inverse)
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(ispin)%preconditioner)
914 END DO
915 CASE (ot_precond_s_inverse, ot_precond_full_single)
916 DO ispin = 1, SIZE(scf_env%qs_ot_env)
917 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
918 scf_env%ot_preconditioner(1)%preconditioner)
919 END DO
920 CASE DEFAULT
921 DO ispin = 1, SIZE(scf_env%qs_ot_env)
922 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
923 scf_env%ot_preconditioner(1)%preconditioner)
924 END DO
925 END SELECT
926 END IF
927
928 ! if we have non-uniform occupations we should be using rotation
929 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
930 DO ispin = 1, SIZE(mos)
931 IF (.NOT. mos(ispin)%uniform_occupation) THEN
932 cpassert(do_rotation)
933 END IF
934 END DO
935 END SELECT
936
937 ! another safety check
938 IF (dft_control%low_spin_roks) THEN
939 cpassert(scf_env%method == ot_method_nr)
940 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
941 cpassert(do_rotation)
942 END IF
943
944 CALL timestop(handle)
945
946 END SUBROUTINE init_scf_loop
947
948! **************************************************************************************************
949!> \brief perform cleanup operations (like releasing temporary storage)
950!> at the end of the scf
951!> \param scf_env ...
952!> \par History
953!> 02.2003 created [fawzi]
954!> \author fawzi
955! **************************************************************************************************
956 SUBROUTINE scf_env_cleanup(scf_env)
957 TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
958
959 CHARACTER(len=*), PARAMETER :: routinen = 'scf_env_cleanup'
960
961 INTEGER :: handle
962
963 CALL timeset(routinen, handle)
964
965 ! Release SCF work storage
966 CALL cp_fm_release(scf_env%scf_work1)
967
968 IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
969 CALL cp_fm_release(scf_env%scf_work1_red)
970 END IF
971 IF (ASSOCIATED(scf_env%scf_work2)) THEN
972 CALL cp_fm_release(scf_env%scf_work2)
973 DEALLOCATE (scf_env%scf_work2)
974 NULLIFY (scf_env%scf_work2)
975 END IF
976 IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
977 CALL cp_fm_release(scf_env%scf_work2_red)
978 DEALLOCATE (scf_env%scf_work2_red)
979 NULLIFY (scf_env%scf_work2_red)
980 END IF
981 IF (ASSOCIATED(scf_env%ortho)) THEN
982 CALL cp_fm_release(scf_env%ortho)
983 DEALLOCATE (scf_env%ortho)
984 NULLIFY (scf_env%ortho)
985 END IF
986 IF (ASSOCIATED(scf_env%ortho_red)) THEN
987 CALL cp_fm_release(scf_env%ortho_red)
988 DEALLOCATE (scf_env%ortho_red)
989 NULLIFY (scf_env%ortho_red)
990 END IF
991 IF (ASSOCIATED(scf_env%ortho_m1)) THEN
992 CALL cp_fm_release(scf_env%ortho_m1)
993 DEALLOCATE (scf_env%ortho_m1)
994 NULLIFY (scf_env%ortho_m1)
995 END IF
996 IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
997 CALL cp_fm_release(scf_env%ortho_m1_red)
998 DEALLOCATE (scf_env%ortho_m1_red)
999 NULLIFY (scf_env%ortho_m1_red)
1000 END IF
1001
1002 IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
1003 CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
1004 END IF
1005 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
1006 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
1007 END IF
1008 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
1009 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
1010 END IF
1011
1012 IF (ASSOCIATED(scf_env%p_mix_new)) THEN
1013 CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
1014 END IF
1015
1016 IF (ASSOCIATED(scf_env%p_delta)) THEN
1017 CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
1018 END IF
1019
1020 ! Method dependent cleanup
1021 SELECT CASE (scf_env%method)
1022 CASE (ot_method_nr)
1023 !
1024 CASE (ot_diag_method_nr)
1025 !
1026 CASE (general_diag_method_nr)
1027 !
1028 CASE (special_diag_method_nr)
1029 !
1030 CASE (block_krylov_diag_method_nr)
1031 CASE (block_davidson_diag_method_nr)
1032 CALL block_davidson_deallocate(scf_env%block_davidson_env)
1033 CASE (filter_matrix_diag_method_nr)
1034 !
1035 CASE (smeagol_method_nr)
1036 !
1037 CASE DEFAULT
1038 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
1039 END SELECT
1040
1041 IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
1042 DEALLOCATE (scf_env%outer_scf%variables)
1043 END IF
1044 IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
1045 DEALLOCATE (scf_env%outer_scf%count)
1046 END IF
1047 IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
1048 DEALLOCATE (scf_env%outer_scf%gradient)
1049 END IF
1050 IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
1051 DEALLOCATE (scf_env%outer_scf%energy)
1052 END IF
1053 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
1054 scf_env%outer_scf%deallocate_jacobian) THEN
1055 DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1056 END IF
1057
1058 CALL timestop(handle)
1059
1060 END SUBROUTINE scf_env_cleanup
1061
1062! **************************************************************************************************
1063!> \brief perform a CDFT scf procedure in the given qs_env
1064!> \param qs_env the qs_environment where to perform the scf procedure
1065!> \param should_stop flag determining if calculation should stop
1066!> \par History
1067!> 12.2015 Created
1068!> \author Nico Holmberg
1069! **************************************************************************************************
1070 SUBROUTINE cdft_scf(qs_env, should_stop)
1071 TYPE(qs_environment_type), POINTER :: qs_env
1072 LOGICAL, INTENT(OUT) :: should_stop
1073
1074 CHARACTER(len=*), PARAMETER :: routinen = 'cdft_scf'
1075
1076 INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1077 output_unit, tsteps
1078 LOGICAL :: cdft_loop_converged, converged, &
1079 exit_cdft_loop, first_iteration, &
1080 my_uocc, uniform_occupation
1081 REAL(kind=dp), DIMENSION(:), POINTER :: mo_occupations
1082 TYPE(cdft_control_type), POINTER :: cdft_control
1083 TYPE(cp_logger_type), POINTER :: logger
1084 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1085 TYPE(dft_control_type), POINTER :: dft_control
1086 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1087 TYPE(pw_env_type), POINTER :: pw_env
1088 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1089 TYPE(qs_energy_type), POINTER :: energy
1090 TYPE(qs_ks_env_type), POINTER :: ks_env
1091 TYPE(qs_rho_type), POINTER :: rho
1092 TYPE(qs_scf_env_type), POINTER :: scf_env
1093 TYPE(scf_control_type), POINTER :: scf_control
1094 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1095
1096 NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1097 dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1098 input, scf_section, scf_control, mos, mo_occupations)
1099 logger => cp_get_default_logger()
1100
1101 cpassert(ASSOCIATED(qs_env))
1102 CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1103 dft_control=dft_control, scf_control=scf_control, &
1104 ks_env=ks_env, input=input)
1105
1106 CALL timeset(routinen//"_loop", handle)
1107 dft_section => section_vals_get_subs_vals(input, "DFT")
1108 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1109 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1110 extension=".scfLog")
1111 first_iteration = .true.
1112
1113 cdft_control => dft_control%qs_control%cdft_control
1114
1115 scf_env%outer_scf%iter_count = 0
1116 cdft_control%total_steps = 0
1117
1118 ! Write some info about the CDFT calculation
1119 IF (output_unit > 0) THEN
1120 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1121 "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1122 CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1123 END IF
1124 IF (cdft_control%reuse_precond) THEN
1125 reuse_precond = .false.
1126 cdft_control%nreused = 0
1127 END IF
1128 cdft_outer_loop: DO
1129 ! Change outer_scf settings to OT settings
1130 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1131 ! Solve electronic structure with fixed value of constraint
1132 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1133 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1134 ! Decide whether to reuse the preconditioner on the next iteration
1135 IF (cdft_control%reuse_precond) THEN
1136 ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1137 ! usually this means that the electronic structure has already converged to the correct state
1138 ! but the constraint optimizer keeps jumping over the optimal solution
1139 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1140 .AND. cdft_control%total_steps /= 1) &
1141 cdft_control%nreused = cdft_control%nreused - 1
1142 ! SCF converged in less than precond_freq steps
1143 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count .LE. cdft_control%precond_freq .AND. &
1144 cdft_control%total_steps /= 1 .AND. cdft_control%nreused .LT. cdft_control%max_reuse) THEN
1145 reuse_precond = .true.
1146 cdft_control%nreused = cdft_control%nreused + 1
1147 ELSE
1148 reuse_precond = .false.
1149 cdft_control%nreused = 0
1150 END IF
1151 END IF
1152 ! Update history purging counters
1153 IF (first_iteration .AND. cdft_control%purge_history) THEN
1154 cdft_control%istep = cdft_control%istep + 1
1155 IF (scf_env%outer_scf%iter_count .GT. 1) THEN
1156 cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1157 IF (cdft_control%nbad_conv .GE. cdft_control%purge_freq .AND. &
1158 cdft_control%istep .GE. cdft_control%purge_offset) THEN
1159 cdft_control%nbad_conv = 0
1160 cdft_control%istep = 0
1161 cdft_control%should_purge = .true.
1162 END IF
1163 END IF
1164 END IF
1165 first_iteration = .false.
1166 ! Change outer_scf settings to CDFT settings
1167 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1168 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1169 cdft_loop_converged, exit_cdft_loop)
1170 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1171 energy, cdft_control%total_steps, &
1172 should_stop, cdft_loop_converged, cdft_loop=.true.)
1173 IF (exit_cdft_loop) EXIT cdft_outer_loop
1174 ! Check if the inverse Jacobian needs to be calculated
1175 CALL qs_calculate_inverse_jacobian(qs_env)
1176 ! Check if a line search should be performed to find an optimal step size for the optimizer
1177 CALL qs_cdft_line_search(qs_env)
1178 ! Optimize constraint
1179 CALL outer_loop_optimize(scf_env, scf_control)
1180 CALL outer_loop_update_qs_env(qs_env, scf_env)
1181 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1182 END DO cdft_outer_loop
1183
1184 cdft_control%ienergy = cdft_control%ienergy + 1
1185
1186 ! Store needed arrays for ET coupling calculation
1187 IF (cdft_control%do_et) THEN
1188 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1189 nvar = SIZE(cdft_control%target)
1190 ! Matrix representation of weight function
1191 ALLOCATE (cdft_control%wmat(nvar))
1192 DO ivar = 1, nvar
1193 CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1194 CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1195 name="ET_RESTRAINT_MATRIX")
1196 CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1197 CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1198 hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1199 calculate_forces=.false., &
1200 gapw=dft_control%qs_control%gapw)
1201 END DO
1202 ! Overlap matrix
1203 CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1204 CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1205 name="OVERLAP")
1206 ! Molecular orbital coefficients
1207 NULLIFY (cdft_control%mo_coeff)
1208 ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1209 DO ispin = 1, dft_control%nspins
1210 CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1211 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1212 name="MO_COEFF_A"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
1213 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1214 cdft_control%mo_coeff(ispin))
1215 END DO
1216 ! Density matrix
1217 IF (cdft_control%calculate_metric) THEN
1218 CALL get_qs_env(qs_env, rho=rho)
1219 CALL qs_rho_get(rho, rho_ao=rho_ao)
1220 ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1221 DO ispin = 1, dft_control%nspins
1222 NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1223 CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1224 CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1225 name="DENSITY MATRIX")
1226 END DO
1227 END IF
1228 ! Copy occupation numbers if non-uniform occupation
1229 uniform_occupation = .true.
1230 DO ispin = 1, dft_control%nspins
1231 CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1232 uniform_occupation = uniform_occupation .AND. my_uocc
1233 END DO
1234 IF (.NOT. uniform_occupation) THEN
1235 ALLOCATE (cdft_control%occupations(dft_control%nspins))
1236 DO ispin = 1, dft_control%nspins
1237 CALL get_mo_set(mo_set=mos(ispin), &
1238 nmo=nmo, &
1239 occupation_numbers=mo_occupations)
1240 ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1241 cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1242 END DO
1243 END IF
1244 END IF
1245
1246 ! Deallocate constraint storage if forces are not needed
1247 ! In case of a simulation with multiple force_evals,
1248 ! deallocate only if weight function should not be copied to different force_evals
1249 IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1250 CALL get_qs_env(qs_env, pw_env=pw_env)
1251 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1252 DO iatom = 1, SIZE(cdft_control%group)
1253 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1254 DEALLOCATE (cdft_control%group(iatom)%weight)
1255 END DO
1256 IF (cdft_control%atomic_charges) THEN
1257 DO iatom = 1, cdft_control%natoms
1258 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1259 END DO
1260 DEALLOCATE (cdft_control%charge)
1261 END IF
1262 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1263 cdft_control%becke_control%cavity_confine) THEN
1264 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1265 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1266 ELSE
1267 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1268 END IF
1269 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1270 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1271 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1272 END IF
1273 END IF
1274 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1275 cdft_control%need_pot = .true.
1276 cdft_control%external_control = .false.
1277 END IF
1278
1279 CALL timestop(handle)
1280
1281 END SUBROUTINE cdft_scf
1282
1283! **************************************************************************************************
1284!> \brief perform cleanup operations for cdft_control
1285!> \param cdft_control container for the external CDFT SCF loop variables
1286!> \par History
1287!> 12.2015 created [Nico Holmberg]
1288!> \author Nico Holmberg
1289! **************************************************************************************************
1290 SUBROUTINE cdft_control_cleanup(cdft_control)
1291 TYPE(cdft_control_type), POINTER :: cdft_control
1292
1293 IF (ASSOCIATED(cdft_control%constraint%variables)) &
1294 DEALLOCATE (cdft_control%constraint%variables)
1295 IF (ASSOCIATED(cdft_control%constraint%count)) &
1296 DEALLOCATE (cdft_control%constraint%count)
1297 IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1298 DEALLOCATE (cdft_control%constraint%gradient)
1299 IF (ASSOCIATED(cdft_control%constraint%energy)) &
1300 DEALLOCATE (cdft_control%constraint%energy)
1301 IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1302 cdft_control%constraint%deallocate_jacobian) &
1303 DEALLOCATE (cdft_control%constraint%inv_jacobian)
1304
1305 END SUBROUTINE cdft_control_cleanup
1306
1307! **************************************************************************************************
1308!> \brief Calculates the finite difference inverse Jacobian
1309!> \param qs_env the qs_environment_type where to compute the Jacobian
1310!> \par History
1311!> 01.2017 created [Nico Holmberg]
1312! **************************************************************************************************
1313 SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1314 TYPE(qs_environment_type), POINTER :: qs_env
1315
1316 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_calculate_inverse_jacobian'
1317
1318 CHARACTER(len=default_path_length) :: project_name
1319 INTEGER :: counter, handle, i, ispin, iter_count, &
1320 iwork, j, max_scf, nspins, nsteps, &
1321 nvar, nwork, output_unit, pwork, &
1322 tsteps, twork
1323 LOGICAL :: converged, explicit_jacobian, &
1324 should_build, should_stop, &
1325 use_md_history
1326 REAL(kind=dp) :: inv_error, step_size
1327 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1328 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1329 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1330 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1331 TYPE(cdft_control_type), POINTER :: cdft_control
1332 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1333 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1334 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1335 TYPE(dft_control_type), POINTER :: dft_control
1336 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1337 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1338 TYPE(mp_para_env_type), POINTER :: para_env
1339 TYPE(qs_energy_type), POINTER :: energy_qs
1340 TYPE(qs_ks_env_type), POINTER :: ks_env
1341 TYPE(qs_rho_type), POINTER :: rho
1342 TYPE(qs_scf_env_type), POINTER :: scf_env
1343 TYPE(scf_control_type), POINTER :: scf_control
1344
1345 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1346 ks_env, scf_env, scf_control, dft_control, cdft_control, &
1347 inv_jacobian, para_env, tmp_logger, energy_qs)
1348 logger => cp_get_default_logger()
1349
1350 cpassert(ASSOCIATED(qs_env))
1351 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1352 scf_control=scf_control, mos=mos, rho=rho, &
1353 dft_control=dft_control, &
1354 para_env=para_env, energy=energy_qs)
1355 explicit_jacobian = .false.
1356 should_build = .false.
1357 use_md_history = .false.
1358 iter_count = scf_env%outer_scf%iter_count
1359 ! Quick exit if optimizer does not require Jacobian
1360 IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1361 ! Check if Jacobian should be calculated and initialize
1362 CALL timeset(routinen, handle)
1363 CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1364 IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1365 ! Restart from previously calculated inverse Jacobian
1366 should_build = .false.
1367 CALL restart_inverse_jacobian(qs_env)
1368 END IF
1369 IF (should_build) THEN
1370 scf_env%outer_scf%deallocate_jacobian = .false.
1371 ! Actually need to (re)build the Jacobian
1372 IF (explicit_jacobian) THEN
1373 ! Build Jacobian with finite differences
1374 cdft_control => dft_control%qs_control%cdft_control
1375 IF (.NOT. ASSOCIATED(cdft_control)) &
1376 CALL cp_abort(__location__, &
1377 "Optimizers that need the explicit Jacobian can"// &
1378 " only be used together with a valid CDFT constraint.")
1379 ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1380 project_name = logger%iter_info%project_name
1381 CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1382 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1383 nspins = dft_control%nspins
1384 ALLOCATE (mos_stashed(nspins))
1385 DO ispin = 1, nspins
1386 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1387 END DO
1388 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1389 p_rmpv => rho_ao_kp(:, 1)
1390 ! Allocate work
1391 nvar = SIZE(scf_env%outer_scf%variables, 1)
1392 max_scf = scf_control%outer_scf%max_scf + 1
1393 ALLOCATE (gradient(nvar, max_scf))
1394 gradient = scf_env%outer_scf%gradient
1395 ALLOCATE (energy(max_scf))
1396 energy = scf_env%outer_scf%energy
1397 ALLOCATE (jacobian(nvar, nvar))
1398 jacobian = 0.0_dp
1399 nsteps = cdft_control%total_steps
1400 ! Setup finite difference scheme
1401 CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1402 twork = pwork - nwork
1403 DO i = 1, nvar
1404 jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1405 END DO
1406 ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1407 CALL cp_add_default_logger(tmp_logger)
1408 DO i = 1, nvar
1409 IF (output_unit > 0) THEN
1410 WRITE (output_unit, fmt="(A)") " "
1411 WRITE (output_unit, fmt="(A)") " #####################################"
1412 WRITE (output_unit, '(A,I3,A,I3,A)') &
1413 " ### Constraint ", i, " of ", nvar, " ###"
1414 WRITE (output_unit, fmt="(A)") " #####################################"
1415 END IF
1416 counter = 0
1417 DO iwork = nwork, pwork
1418 IF (iwork == 0) cycle
1419 counter = counter + 1
1420 IF (output_unit > 0) THEN
1421 WRITE (output_unit, fmt="(A)") " #####################################"
1422 WRITE (output_unit, '(A,I3,A,I3,A)') &
1423 " ### Energy evaluation ", counter, " of ", twork, " ###"
1424 WRITE (output_unit, fmt="(A)") " #####################################"
1425 END IF
1426 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1427 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1428 ELSE
1429 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1430 END IF
1431 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1432 scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1433 step_multiplier(iwork)*step_size
1434 CALL outer_loop_update_qs_env(qs_env, scf_env)
1435 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1436 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1437 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1438 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1439 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1440 ! Update (iter_count + 1) element of gradient and print constraint info
1441 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1442 CALL outer_loop_gradient(qs_env, scf_env)
1443 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1444 energy_qs, cdft_control%total_steps, &
1445 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1446 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1447 ! Update Jacobian
1448 DO j = 1, nvar
1449 jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1450 END DO
1451 ! Reset everything to last converged state
1452 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1453 scf_env%outer_scf%gradient = gradient
1454 scf_env%outer_scf%energy = energy
1455 cdft_control%total_steps = nsteps
1456 DO ispin = 1, nspins
1457 CALL deallocate_mo_set(mos(ispin))
1458 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1459 CALL calculate_density_matrix(mos(ispin), &
1460 p_rmpv(ispin)%matrix)
1461 END DO
1462 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1463 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1464 END DO
1465 END DO
1466 CALL cp_rm_default_logger()
1467 CALL cp_logger_release(tmp_logger)
1468 ! Finalize and invert Jacobian
1469 DO j = 1, nvar
1470 DO i = 1, nvar
1471 jacobian(i, j) = jacobian(i, j)/dh(j)
1472 END DO
1473 END DO
1474 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1475 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1476 inv_jacobian => scf_env%outer_scf%inv_jacobian
1477 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1478 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1479 ! Release temporary storage
1480 DO ispin = 1, nspins
1481 CALL deallocate_mo_set(mos_stashed(ispin))
1482 END DO
1483 DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1484 IF (output_unit > 0) THEN
1485 WRITE (output_unit, fmt="(/,A)") &
1486 " ================================== JACOBIAN CALCULATED =================================="
1487 CALL close_file(unit_number=output_unit)
1488 END IF
1489 ELSE
1490 ! Build a strictly diagonal Jacobian from history and invert it
1491 CALL build_diagonal_jacobian(qs_env, used_history)
1492 END IF
1493 END IF
1494 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1495 ! Write restart file for inverse Jacobian
1496 CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1497 END IF
1498 ! Update counter
1499 scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1500 CALL timestop(handle)
1501
1502 END SUBROUTINE qs_calculate_inverse_jacobian
1503
1504! **************************************************************************************************
1505!> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1506!> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1507!> variables.
1508!> \param qs_env the qs_environment_type where to perform the line search
1509!> \par History
1510!> 02.2017 created [Nico Holmberg]
1511! **************************************************************************************************
1512 SUBROUTINE qs_cdft_line_search(qs_env)
1513 TYPE(qs_environment_type), POINTER :: qs_env
1514
1515 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_cdft_line_search'
1516
1517 CHARACTER(len=default_path_length) :: project_name
1518 INTEGER :: handle, i, ispin, iter_count, &
1519 max_linesearch, max_scf, nspins, &
1520 nsteps, nvar, output_unit, tsteps
1521 LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1522 reached_maxls, should_exit, should_stop, sign_changed
1523 LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1524 REAL(kind=dp) :: alpha, alpha_ls, factor, norm_ls
1525 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1526 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1527 REAL(kind=dp), EXTERNAL :: dnrm2
1528 TYPE(cdft_control_type), POINTER :: cdft_control
1529 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1530 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1531 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1532 TYPE(dft_control_type), POINTER :: dft_control
1533 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1534 TYPE(mp_para_env_type), POINTER :: para_env
1535 TYPE(qs_energy_type), POINTER :: energy_qs
1536 TYPE(qs_ks_env_type), POINTER :: ks_env
1537 TYPE(qs_rho_type), POINTER :: rho
1538 TYPE(qs_scf_env_type), POINTER :: scf_env
1539 TYPE(scf_control_type), POINTER :: scf_control
1540
1541 CALL timeset(routinen, handle)
1542
1543 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1544 ks_env, scf_env, scf_control, dft_control, &
1545 cdft_control, inv_jacobian, para_env, &
1546 tmp_logger, energy_qs)
1547 logger => cp_get_default_logger()
1548
1549 cpassert(ASSOCIATED(qs_env))
1550 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1551 scf_control=scf_control, mos=mos, rho=rho, &
1552 dft_control=dft_control, &
1553 para_env=para_env, energy=energy_qs)
1554 do_linesearch = .false.
1555 SELECT CASE (scf_control%outer_scf%optimizer)
1556 CASE DEFAULT
1557 do_linesearch = .false.
1558 CASE (outer_scf_optimizer_newton_ls)
1559 do_linesearch = .true.
1560 CASE (outer_scf_optimizer_broyden)
1561 SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1562 CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1563 do_linesearch = .false.
1564 CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1565 cdft_control => dft_control%qs_control%cdft_control
1566 IF (.NOT. ASSOCIATED(cdft_control)) &
1567 CALL cp_abort(__location__, &
1568 "Optimizers that perform a line search can"// &
1569 " only be used together with a valid CDFT constraint")
1570 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1571 do_linesearch = .true.
1572 END SELECT
1573 END SELECT
1574 IF (do_linesearch) THEN
1575 block
1576 TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1577 cdft_control => dft_control%qs_control%cdft_control
1578 IF (.NOT. ASSOCIATED(cdft_control)) &
1579 CALL cp_abort(__location__, &
1580 "Optimizers that perform a line search can"// &
1581 " only be used together with a valid CDFT constraint")
1582 cpassert(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1583 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1584 alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1585 iter_count = scf_env%outer_scf%iter_count
1586 ! Redirect output from line search procedure to a new file by creating a temporary logger
1587 project_name = logger%iter_info%project_name
1588 CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1589 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1590 nspins = dft_control%nspins
1591 ALLOCATE (mos_stashed(nspins))
1592 DO ispin = 1, nspins
1593 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1594 END DO
1595 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1596 p_rmpv => rho_ao_kp(:, 1)
1597 nsteps = cdft_control%total_steps
1598 ! Allocate work
1599 nvar = SIZE(scf_env%outer_scf%variables, 1)
1600 max_scf = scf_control%outer_scf%max_scf + 1
1601 max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1602 continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1603 factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1604 continue_ls_exit = .false.
1605 found_solution = .false.
1606 ALLOCATE (gradient(nvar, max_scf))
1607 gradient = scf_env%outer_scf%gradient
1608 ALLOCATE (energy(max_scf))
1609 energy = scf_env%outer_scf%energy
1610 reached_maxls = .false.
1611 ! Broyden optimizers: perform update of inv_jacobian if necessary
1612 IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1613 CALL outer_loop_optimize(scf_env, scf_control)
1614 ! Reset the variables and prevent a reupdate of inv_jacobian
1615 scf_env%outer_scf%variables(:, iter_count + 1) = 0
1616 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1617 END IF
1618 ! Print some info
1619 IF (output_unit > 0) THEN
1620 WRITE (output_unit, fmt="(/,A)") &
1621 " ================================== LINE SEARCH STARTED =================================="
1622 WRITE (output_unit, fmt="(A,I5,A)") &
1623 " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1624 IF (continue_ls) THEN
1625 WRITE (output_unit, fmt="(A)") &
1626 " Line search continues until best step size is found or max steps are reached"
1627 END IF
1628 WRITE (output_unit, '(/,A,F5.3)') &
1629 " Initial step size: ", alpha
1630 WRITE (output_unit, '(/,A,F5.3)') &
1631 " Step size update factor: ", factor
1632 WRITE (output_unit, '(/,A,I10,A,I10)') &
1633 " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1634 END IF
1635 ! Perform backtracking line search
1636 CALL cp_add_default_logger(tmp_logger)
1637 DO i = 1, max_linesearch
1638 IF (output_unit > 0) THEN
1639 WRITE (output_unit, fmt="(A)") " "
1640 WRITE (output_unit, fmt="(A)") " #####################################"
1641 WRITE (output_unit, '(A,I10,A)') &
1642 " ### Line search step: ", i, " ###"
1643 WRITE (output_unit, fmt="(A)") " #####################################"
1644 END IF
1645 inv_jacobian => scf_env%outer_scf%inv_jacobian
1646 ! Newton update of CDFT variables with a step size of alpha
1647 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1648 matmul(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1649 ! With updated CDFT variables, perform SCF
1650 CALL outer_loop_update_qs_env(qs_env, scf_env)
1651 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1652 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1653 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1654 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1655 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1656 ! Update (iter_count + 1) element of gradient and print constraint info
1657 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1658 CALL outer_loop_gradient(qs_env, scf_env)
1659 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1660 energy_qs, cdft_control%total_steps, &
1661 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1662 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1663 ! Store sign of initial gradient for each variable for continue_ls
1664 IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1665 ALLOCATE (positive_sign(nvar))
1666 DO ispin = 1, nvar
1667 positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp
1668 END DO
1669 END IF
1670 ! Check if the L2 norm of the gradient decreased
1671 inv_jacobian => scf_env%outer_scf%inv_jacobian
1672 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .LT. &
1673 dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1674 ! Optimal step size found
1675 IF (.NOT. continue_ls) THEN
1676 should_exit = .true.
1677 ELSE
1678 ! But line search continues for at least one more iteration in an attempt to find a better solution
1679 ! if max number of steps is not exceeded
1680 IF (found_solution) THEN
1681 ! Check if the norm also decreased w.r.t. to previously found solution
1682 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) .GT. norm_ls) THEN
1683 ! Norm increased => accept previous solution and exit
1684 continue_ls_exit = .true.
1685 END IF
1686 END IF
1687 ! Store current state and the value of alpha
1688 IF (.NOT. continue_ls_exit) THEN
1689 should_exit = .false.
1690 alpha_ls = alpha
1691 found_solution = .true.
1692 norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1693 ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1694 ! In this case we should exit because further line search steps will just increase the norm
1695 sign_changed = .true.
1696 DO ispin = 1, nvar
1697 sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1698 scf_env%outer_scf%gradient(ispin, iter_count + 1) .GE. 0.0_dp)
1699 END DO
1700 IF (.NOT. ALLOCATED(mos_ls)) THEN
1701 ALLOCATE (mos_ls(nspins))
1702 ELSE
1703 DO ispin = 1, nspins
1704 CALL deallocate_mo_set(mos_ls(ispin))
1705 END DO
1706 END IF
1707 DO ispin = 1, nspins
1708 CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1709 END DO
1710 alpha = alpha*factor
1711 ! Exit on last iteration
1712 IF (i == max_linesearch) continue_ls_exit = .true.
1713 ! Exit if constraint target is satisfied to requested tolerance
1714 IF (sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) .LT. &
1715 scf_control%outer_scf%eps_scf) &
1716 continue_ls_exit = .true.
1717 ! Exit if line search jumped over the optimal step length
1718 IF (sign_changed) continue_ls_exit = .true.
1719 END IF
1720 END IF
1721 ELSE
1722 ! Gradient increased => alpha is too large (if the gradient function is smooth)
1723 should_exit = .false.
1724 ! Update alpha using Armijo's scheme
1725 alpha = alpha*factor
1726 END IF
1727 IF (continue_ls_exit) THEN
1728 ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1729 alpha = alpha_ls
1730 DO ispin = 1, nspins
1731 CALL deallocate_mo_set(mos(ispin))
1732 CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1733 CALL calculate_density_matrix(mos(ispin), &
1734 p_rmpv(ispin)%matrix)
1735 CALL deallocate_mo_set(mos_ls(ispin))
1736 END DO
1737 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1738 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1739 DEALLOCATE (mos_ls)
1740 should_exit = .true.
1741 END IF
1742 ! Reached max steps and SCF converged: continue with last iterated step size
1743 IF (.NOT. should_exit .AND. &
1744 (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1745 should_exit = .true.
1746 reached_maxls = .true.
1747 alpha = alpha*(1.0_dp/factor)
1748 END IF
1749 ! Reset outer SCF environment to last converged state
1750 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1751 scf_env%outer_scf%gradient = gradient
1752 scf_env%outer_scf%energy = energy
1753 ! Exit line search if a suitable step size was found
1754 IF (should_exit) EXIT
1755 ! Reset the electronic structure
1756 cdft_control%total_steps = nsteps
1757 DO ispin = 1, nspins
1758 CALL deallocate_mo_set(mos(ispin))
1759 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1760 CALL calculate_density_matrix(mos(ispin), &
1761 p_rmpv(ispin)%matrix)
1762 END DO
1763 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1764 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1765 END DO
1766 scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1767 IF (.NOT. should_exit) THEN
1768 CALL cp_warn(__location__, &
1769 "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1770 scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1771 END IF
1772 IF (reached_maxls) &
1773 CALL cp_warn(__location__, &
1774 "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1775 CALL cp_rm_default_logger()
1776 CALL cp_logger_release(tmp_logger)
1777 ! Release temporary storage
1778 DO ispin = 1, nspins
1779 CALL deallocate_mo_set(mos_stashed(ispin))
1780 END DO
1781 DEALLOCATE (mos_stashed, gradient, energy)
1782 IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1783 IF (output_unit > 0) THEN
1784 WRITE (output_unit, fmt="(/,A)") &
1785 " ================================== LINE SEARCH COMPLETE =================================="
1786 CALL close_file(unit_number=output_unit)
1787 END IF
1788 END block
1789 END IF
1790
1791 CALL timestop(handle)
1792
1793 END SUBROUTINE qs_cdft_line_search
1794
1795END 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:808
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:1195
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:131
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:148
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::restart_preconditioner
subroutine, public restart_preconditioner(qs_env, preconditioner, prec_type, nspins)
Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them...
Definition preconditioner.F:244
preconditioner::prepare_preconditioner
subroutine, public prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
...
Definition preconditioner.F:309
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
qs_block_davidson_types
module that contains the algorithms to perform an iterative diagonalization by the block-Davidson app...
Definition qs_block_davidson_types.F:18
qs_block_davidson_types::block_davidson_deallocate
subroutine, public block_davidson_deallocate(bdav_env)
...
Definition qs_block_davidson_types.F:138
qs_cdft_scf_utils
Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
Definition qs_cdft_scf_utils.F:14
qs_cdft_scf_utils::prepare_jacobian_stencil
subroutine, public prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated b...
Definition qs_cdft_scf_utils.F:65
qs_cdft_scf_utils::build_diagonal_jacobian
subroutine, public build_diagonal_jacobian(qs_env, used_history)
Builds a strictly diagonal inverse Jacobian from MD/SCF history.
Definition qs_cdft_scf_utils.F:205
qs_cdft_scf_utils::print_inverse_jacobian
subroutine, public print_inverse_jacobian(logger, inv_jacobian, iter_count)
Prints the finite difference inverse Jacobian to file.
Definition qs_cdft_scf_utils.F:326
qs_cdft_scf_utils::create_tmp_logger
subroutine, public create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
Creates a temporary logger for redirecting output to a new file.
Definition qs_cdft_scf_utils.F:364
qs_cdft_scf_utils::restart_inverse_jacobian
subroutine, public restart_inverse_jacobian(qs_env)
Restarts the finite difference inverse Jacobian.
Definition qs_cdft_scf_utils.F:284
qs_cdft_scf_utils::initialize_inverse_jacobian
subroutine, public initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
Checks if the inverse Jacobian should be calculated and initializes the calculation.
Definition qs_cdft_scf_utils.F:399
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_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::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, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
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, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1098
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:1215
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:1097
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:336
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:937
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_mo_set_to_restart
subroutine, public write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set, matrix_ks)
...
Definition qs_mo_io.F: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:868
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:501
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:187
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:538
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:1009
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:1049
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:681
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:203
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:957
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:347
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:1071
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:900
tblite_interface::tb_get_energy
subroutine, public tb_get_energy(qs_env, tb, energy)
...
Definition tblite_interface.F:378
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:598
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:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F: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