(git:1f9fd2c)
Loading...
Searching...
No Matches
qs_scf.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for the Quickstep SCF run.
10!> \par History
11!> - Joost VandeVondele (02.2002)
12!> added code for: incremental (pab and gvg) update
13!> initialisation (init_cube, l_info)
14!> - Joost VandeVondele (02.2002)
15!> called the poisson code of the classical part
16!> this takes into account the spherical cutoff and allows for
17!> isolated systems
18!> - Joost VandeVondele (02.2002)
19!> added multiple grid feature
20!> changed to spherical cutoff consistently (?)
21!> therefore removed the gradient correct functionals
22!> - updated with the new QS data structures (10.04.02,MK)
23!> - copy_matrix replaced by transfer_matrix (11.04.02,MK)
24!> - nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
25!> - set_mo_occupation for smearing of the MO occupation numbers
26!> (17.04.02,MK)
27!> - MO level shifting added (22.04.02,MK)
28!> - Usage of TYPE mo_set_p_type
29!> - Joost VandeVondele (05.2002)
30!> added cholesky based diagonalisation
31!> - 05.2002 added pao method [fawzi]
32!> - parallel FFT (JGH 22.05.2002)
33!> - 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
34!> - started to include more LSD (01.2003,Joost VandeVondele)
35!> - 02.2003 scf_env [fawzi]
36!> - got rid of nrebuild (01.2004, Joost VandeVondele)
37!> - 10.2004 removed pao [fawzi]
38!> - 03.2006 large cleaning action [Joost VandeVondele]
39!> - High-spin ROKS added (05.04.06,MK)
40!> - Mandes (10.2013)
41!> intermediate energy communication with external communicator added
42!> - kpoints (08.2014, JGH)
43!> - unified k-point and gamma-point code (2014.11) [Ole Schuett]
44!> - added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]
45!> \author Matthias Krack (30.04.2001)
46! **************************************************************************************************
47MODULE qs_scf
48 USE atomic_kind_types, ONLY: atomic_kind_type
49 USE cp_control_types, ONLY: dft_control_type
50 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
51 dbcsr_deallocate_matrix,&
52 dbcsr_get_info,&
53 dbcsr_init_p,&
54 dbcsr_p_type,&
55 dbcsr_set,&
56 dbcsr_type
57 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
58 dbcsr_deallocate_matrix_set
59 USE cp_files, ONLY: close_file
60 USE cp_fm_types, ONLY: cp_fm_create,&
61 cp_fm_release,&
62 cp_fm_to_fm,&
63 cp_fm_type
64 USE cp_log_handling, ONLY: cp_add_default_logger,&
65 cp_get_default_logger,&
66 cp_logger_release,&
67 cp_logger_type,&
68 cp_rm_default_logger,&
69 cp_to_string
70 USE cp_output_handling, ONLY: cp_add_iter_level,&
71 cp_iterate,&
72 cp_p_file,&
73 cp_print_key_should_output,&
74 cp_print_key_unit_nr,&
75 cp_rm_iter_level
76 USE cp_result_methods, ONLY: get_results,&
77 test_for_result
78 USE cp_result_types, ONLY: cp_result_type
79 USE ec_env_types, ONLY: energy_correction_type
80 USE input_constants, ONLY: &
81 broyden_type_1, broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, &
82 broyden_type_2, broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
83 cdft2ot, history_guess, ot2cdft, ot_precond_full_all, ot_precond_full_single, &
84 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
85 outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, outer_scf_optimizer_broyden, &
86 outer_scf_optimizer_newton_ls, tblite_scc_mixer_tblite
87 USE input_section_types, ONLY: section_vals_get_subs_vals,&
88 section_vals_type
89 USE kinds, ONLY: default_path_length,&
90 default_string_length,&
91 dp
92 USE kpoint_io, ONLY: write_kpoints_restart
93 USE kpoint_types, ONLY: kpoint_type
94 USE machine, ONLY: m_flush,&
95 m_walltime
96 USE mathlib, ONLY: invert_matrix
97 USE message_passing, ONLY: mp_comm_type,&
98 mp_para_env_type
99 USE particle_types, ONLY: particle_type
100 USE physcon, ONLY: evolt
101 USE preconditioner, ONLY: prepare_preconditioner,&
102 restart_preconditioner
103 USE pw_env_types, ONLY: pw_env_get,&
104 pw_env_type
105 USE pw_pool_types, ONLY: pw_pool_type
106 USE qs_block_davidson_types, ONLY: block_davidson_deallocate
107 USE qs_cdft_scf_utils, ONLY: build_diagonal_jacobian,&
108 create_tmp_logger,&
109 initialize_inverse_jacobian,&
110 prepare_jacobian_stencil,&
111 print_inverse_jacobian,&
112 restart_inverse_jacobian
113 USE qs_cdft_types, ONLY: cdft_control_type
114 USE qs_charge_mixing, ONLY: charge_mixing_scc_error
115 USE qs_charges_types, ONLY: qs_charges_type
116 USE qs_density_matrices, ONLY: calculate_density_matrix
117 USE qs_density_mixing_types, ONLY: gspace_mixing_nr
118 USE qs_diis, ONLY: qs_diis_b_clear,&
119 qs_diis_b_clear_kp,&
120 qs_diis_b_create,&
121 qs_diis_b_create_kp
122 USE qs_energy_types, ONLY: qs_energy_type
123 USE qs_environment_types, ONLY: get_qs_env,&
124 qs_environment_type,&
125 set_qs_env
126 USE qs_integrate_potential, ONLY: integrate_v_rspace
127 USE qs_kind_types, ONLY: qs_kind_type
128 USE qs_ks_methods, ONLY: evaluate_core_matrix_traces,&
129 qs_ks_update_qs_env
130 USE qs_ks_types, ONLY: get_ks_env,&
131 qs_ks_did_change,&
132 qs_ks_env_type
133 USE qs_mo_io, ONLY: write_mo_set_to_restart
134 USE qs_mo_methods, ONLY: make_basis_simple,&
135 make_basis_sm
136 USE qs_mo_occupation, ONLY: set_mo_occupation
137 USE qs_mo_types, ONLY: deallocate_mo_set,&
138 duplicate_mo_set,&
139 get_mo_set,&
140 mo_set_type,&
141 reassign_allocated_mos
142 USE qs_ot, ONLY: qs_ot_new_preconditioner
143 USE qs_ot_scf, ONLY: ot_scf_init,&
144 ot_scf_read_input
145 USE qs_outer_scf, ONLY: outer_loop_gradient,&
146 outer_loop_optimize,&
147 outer_loop_purge_history,&
148 outer_loop_switch,&
149 outer_loop_update_qs_env
150 USE qs_rho_methods, ONLY: qs_rho_update_rho
151 USE qs_rho_types, ONLY: qs_rho_get,&
152 qs_rho_type
153 USE qs_scf_initialization, ONLY: qs_scf_env_initialize
154 USE qs_scf_loop_utils, ONLY: qs_scf_check_inner_exit,&
155 qs_scf_check_outer_exit,&
156 qs_scf_density_mixing,&
157 qs_scf_inner_finalize,&
158 qs_scf_new_mos,&
159 qs_scf_new_mos_kp,&
160 qs_scf_rho_update,&
161 qs_scf_set_loop_flags
162 USE qs_scf_output, ONLY: qs_scf_cdft_info,&
163 qs_scf_cdft_initial_info,&
164 qs_scf_gce_info,&
165 qs_scf_loop_info,&
166 qs_scf_loop_print,&
167 qs_scf_outer_loop_info,&
168 qs_scf_write_mos
169 USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
170 USE qs_scf_types, ONLY: &
171 block_davidson_diag_method_nr, block_krylov_diag_method_nr, filter_matrix_diag_method_nr, &
172 general_diag_method_nr, ot_diag_method_nr, ot_method_nr, qs_scf_env_type, &
173 smeagol_method_nr, special_diag_method_nr
174 USE qs_wf_history_methods, ONLY: wfi_purge_history,&
175 wfi_update
176 USE scf_control_types, ONLY: scf_control_type
177 USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
178 run_smeagol_emtrans
179 USE tblite_interface, ONLY: tb_get_energy,&
180 tb_native_scc_mixer_active,&
181 tb_scf_mixer_error,&
182 tb_update_charges
183#include "./base/base_uses.f90"
184
185 IMPLICIT NONE
186
187 PRIVATE
188
189 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf'
190 LOGICAL, PRIVATE :: reuse_precond = .false.
191 LOGICAL, PRIVATE :: used_history = .false.
192
193 PUBLIC :: scf, scf_env_cleanup, scf_env_do_scf, cdft_scf, init_scf_loop
194
195CONTAINS
196
197! **************************************************************************************************
198!> \brief perform an scf procedure in the given qs_env
199!> \param qs_env the qs_environment where to perform the scf procedure
200!> \param has_converged ...
201!> \param total_scf_steps ...
202!> \par History
203!> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
204!> \author fawzi
205!> \note
206! **************************************************************************************************
207 SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
208 TYPE(qs_environment_type), POINTER :: qs_env
209 LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
210 INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
211
212 INTEGER :: ihistory, max_scf_tmp, tsteps
213 LOGICAL :: converged, outer_scf_loop, should_stop
214 LOGICAL, SAVE :: first_step_flag = .true.
215 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
216 TYPE(cp_logger_type), POINTER :: logger
217 TYPE(dft_control_type), POINTER :: dft_control
218 TYPE(qs_scf_env_type), POINTER :: scf_env
219 TYPE(scf_control_type), POINTER :: scf_control
220 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
221
222 NULLIFY (scf_env)
223 logger => cp_get_default_logger()
224 cpassert(ASSOCIATED(qs_env))
225 IF (PRESENT(has_converged)) THEN
226 has_converged = .false.
227 END IF
228 IF (PRESENT(total_scf_steps)) THEN
229 total_scf_steps = 0
230 END IF
231 CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
232 dft_control=dft_control, scf_control=scf_control)
233 IF (scf_control%max_scf > 0) THEN
234
235 dft_section => section_vals_get_subs_vals(input, "DFT")
236 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
237
238 IF (.NOT. ASSOCIATED(scf_env)) THEN
239 CALL qs_scf_env_initialize(qs_env, scf_env)
240 ! Moved here from qs_scf_env_initialize to be able to have more scf_env
241 CALL set_qs_env(qs_env, scf_env=scf_env)
242 ELSE
243 CALL qs_scf_env_initialize(qs_env, scf_env)
244 END IF
245
246 IF ((scf_control%density_guess == history_guess) .AND. (first_step_flag)) THEN
247 max_scf_tmp = scf_control%max_scf
248 scf_control%max_scf = 1
249 outer_scf_loop = scf_control%outer_scf%have_scf
250 scf_control%outer_scf%have_scf = .false.
251 END IF
252
253 IF (.NOT. dft_control%qs_control%cdft) THEN
254 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
255 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
256 ELSE
257 ! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
258 CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
259 END IF
260
261 ! If SCF has not converged, then we should not start MP2
262 IF (ASSOCIATED(qs_env%mp2_env)) qs_env%mp2_env%hf_fail = .NOT. converged
263
264 ! Add the converged outer_scf SCF gradient(s)/variable(s) to history
265 IF (scf_control%outer_scf%have_scf) THEN
266 ihistory = scf_env%outer_scf%iter_count
267 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
268 variable_history=variable_history)
269 ! We only store the latest two values
270 gradient_history(:, 1) = gradient_history(:, 2)
271 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
272 variable_history(:, 1) = variable_history(:, 2)
273 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
274 ! Reset flag
275 IF (used_history) used_history = .false.
276 ! Update a counter and check if the Jacobian should be deallocated
277 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
278 scf_control%outer_scf%cdft_opt_control%ijacobian(2) = scf_control%outer_scf%cdft_opt_control%ijacobian(2) + 1
279 IF (scf_control%outer_scf%cdft_opt_control%ijacobian(2) >= &
280 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) .AND. &
281 scf_control%outer_scf%cdft_opt_control%jacobian_freq(2) > 0) &
282 scf_env%outer_scf%deallocate_jacobian = .true.
283 END IF
284 END IF
285 ! *** add the converged wavefunction to the wavefunction history
286 IF ((ASSOCIATED(qs_env%wf_history)) .AND. &
287 ((scf_control%density_guess /= history_guess) .OR. &
288 (.NOT. first_step_flag))) THEN
289 IF (.NOT. dft_control%qs_control%cdft) THEN
290 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
291 ELSE
292 IF (dft_control%qs_control%cdft_control%should_purge) THEN
293 CALL wfi_purge_history(qs_env)
294 CALL outer_loop_purge_history(qs_env)
295 dft_control%qs_control%cdft_control%should_purge = .false.
296 ELSE
297 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
298 END IF
299 END IF
300 ELSE IF ((scf_control%density_guess == history_guess) .AND. &
301 (first_step_flag)) THEN
302 scf_control%max_scf = max_scf_tmp
303 scf_control%outer_scf%have_scf = outer_scf_loop
304 first_step_flag = .false.
305 END IF
306
307 ! *** compute properties that depend on the converged wavefunction
308 IF (.NOT. (should_stop)) CALL qs_scf_compute_properties(qs_env)
309
310 ! *** SMEAGOL interface ***
311 IF (.NOT. (should_stop)) THEN
312 ! compute properties that depend on the converged wavefunction ..
313 CALL run_smeagol_emtrans(qs_env, last=.true., iter=0)
314 ! .. or save matrices related to bulk leads
315 CALL run_smeagol_bulktrans(qs_env)
316 END IF
317
318 ! *** cleanup
319 CALL scf_env_cleanup(scf_env)
320 IF (dft_control%qs_control%cdft) &
321 CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
322
323 IF (PRESENT(has_converged)) THEN
324 has_converged = converged
325 END IF
326 IF (PRESENT(total_scf_steps)) THEN
327 total_scf_steps = tsteps
328 END IF
329
330 END IF
331
332 END SUBROUTINE scf
333
334! **************************************************************************************************
335!> \brief perform an scf loop
336!> \param scf_env the scf_env where to perform the scf procedure
337!> \param scf_control ...
338!> \param qs_env the qs_env, the scf_env lives in
339!> \param converged will be true / false if converged is reached
340!> \param should_stop ...
341!> \param total_scf_steps ...
342!> \par History
343!> long history, see cvs and qs_scf module history
344!> 02.2003 introduced scf_env [fawzi]
345!> 09.2005 Frozen density approximation [TdK]
346!> 06.2007 Check for SCF iteration count early [jgh]
347!> 10.2019 switch_surf_dip [SGh]
348!> \author Matthias Krack
349!> \note
350! **************************************************************************************************
351 SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
352
353 TYPE(qs_scf_env_type), POINTER :: scf_env
354 TYPE(scf_control_type), POINTER :: scf_control
355 TYPE(qs_environment_type), POINTER :: qs_env
356 LOGICAL, INTENT(OUT) :: converged, should_stop
357 INTEGER, INTENT(OUT) :: total_scf_steps
358
359 CHARACTER(LEN=*), PARAMETER :: routinen = 'scf_env_do_scf'
360
361 CHARACTER(LEN=default_string_length) :: description, name
362 INTEGER :: ext_master_id, handle, handle2, i_tmp, &
363 ic, ispin, iter_count, output_unit, &
364 scf_energy_message_tag, total_steps
365 LOGICAL :: density_full_step, diis_step, do_kpoints, energy_only, exit_inner_loop, &
366 exit_outer_loop, inner_loop_converged, internal_tblite_density_full_step, &
367 internal_tblite_mixer, just_energy, outer_loop_converged, tblite_native_mixer
368 REAL(kind=dp) :: t1, t2
369 REAL(kind=dp), DIMENSION(3) :: res_val_3
370 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
371 TYPE(cp_logger_type), POINTER :: logger
372 TYPE(cp_result_type), POINTER :: results
373 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
374 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
375 TYPE(dft_control_type), POINTER :: dft_control
376 TYPE(energy_correction_type), POINTER :: ec_env
377 TYPE(kpoint_type), POINTER :: kpoints
378 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
379 TYPE(mp_comm_type) :: external_comm
380 TYPE(mp_para_env_type), POINTER :: para_env
381 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
382 TYPE(pw_env_type), POINTER :: pw_env
383 TYPE(qs_charges_type), POINTER :: qs_charges
384 TYPE(qs_energy_type), POINTER :: energy
385 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
386 TYPE(qs_ks_env_type), POINTER :: ks_env
387 TYPE(qs_rho_type), POINTER :: rho
388 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
389
390 CALL timeset(routinen, handle)
391
392 NULLIFY (dft_control, rho, energy, &
393 logger, qs_charges, ks_env, mos, atomic_kind_set, qs_kind_set, &
394 particle_set, dft_section, input, &
395 scf_section, para_env, results, kpoints, pw_env, rho_ao_kp, mos_last_converged)
396
397 cpassert(ASSOCIATED(scf_env))
398 cpassert(ASSOCIATED(qs_env))
399
400 logger => cp_get_default_logger()
401 t1 = m_walltime()
402
403 CALL get_qs_env(qs_env=qs_env, &
404 energy=energy, &
405 particle_set=particle_set, &
406 qs_charges=qs_charges, &
407 ks_env=ks_env, &
408 atomic_kind_set=atomic_kind_set, &
409 qs_kind_set=qs_kind_set, &
410 rho=rho, &
411 mos=mos, &
412 input=input, &
413 dft_control=dft_control, &
414 do_kpoints=do_kpoints, &
415 kpoints=kpoints, &
416 results=results, &
417 pw_env=pw_env, &
418 para_env=para_env)
419 tblite_native_mixer = dft_control%qs_control%xtb_control%do_tblite .AND. &
420 scf_env%method /= ot_method_nr .AND. &
421 tb_native_scc_mixer_active(dft_control)
422 internal_tblite_mixer = (dft_control%qs_control%dftb .AND. &
423 dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) .OR. &
424 (dft_control%qs_control%xtb .AND. &
425 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
426 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite)
427 internal_tblite_density_full_step = dft_control%qs_control%xtb .AND. &
428 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
429 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite
430
431 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
432
433 dft_section => section_vals_get_subs_vals(input, "DFT")
434 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
435
436 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
437 extension=".scfLog")
438
439 IF (scf_control%gce%do_gce .AND. output_unit > 0) THEN
440 WRITE (unit=output_unit, fmt="(/,T2,78('-'))")
441 WRITE (unit=output_unit, fmt="(T31,A)") &
442 "GRAND-CANONICAL SCF"
443 WRITE (unit=output_unit, fmt="(T20,A,F12.6,A)") &
444 "Target work function (TWF):", &
445 evolt*scf_control%gce%target_workfunction, " eV"
446 WRITE (unit=output_unit, fmt="(T2,78('-'))")
447 END IF
448
449 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
450 "SCF WAVEFUNCTION OPTIMIZATION"
451
452 ! when switch_surf_dip is switched on, indicate storing mos from the last converged step
453 IF (dft_control%switch_surf_dip) THEN
454 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
455 DO ispin = 1, dft_control%nspins
456 CALL reassign_allocated_mos(mos(ispin), mos_last_converged(ispin))
457 END DO
458 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
459 "COPIED mos_last_converged ---> mos"
460 END IF
461
462 IF ((output_unit > 0) .AND. (.NOT. scf_control%use_ot)) THEN
463 WRITE (unit=output_unit, &
464 fmt="(/,T3,A,T12,A,T31,A,T39,A,T59,A,T75,A,/,T3,A)") &
465 "Step", "Update method", "Time", "Convergence", "Total energy", "Change", &
466 repeat("-", 78)
467 END IF
468 CALL cp_add_iter_level(logger%iter_info, "QS_SCF")
469
470 ! check for external communicator and if the intermediate energy should be sent
471 res_val_3(:) = -1.0_dp
472 description = "[EXT_SCF_ENER_COMM]"
473 IF (test_for_result(results, description=description)) THEN
474 CALL get_results(results, description=description, &
475 values=res_val_3, n_entries=i_tmp)
476 cpassert(i_tmp == 3)
477 IF (all(res_val_3(:) <= 0.0)) &
478 CALL cp_abort(__location__, &
479 " Trying to access result ("//trim(description)// &
480 ") which is not correctly stored.")
481 CALL external_comm%set_handle(nint(res_val_3(1)))
482 END IF
483 ext_master_id = nint(res_val_3(2))
484 scf_energy_message_tag = nint(res_val_3(3))
485
486 ! *** outer loop of the scf, can treat other variables,
487 ! *** such as lagrangian multipliers
488 scf_env%outer_scf%iter_count = 0
489 iter_count = 0
490 total_steps = 0
491 energy%tot_old = 0.0_dp
492
493 scf_outer_loop: DO
494
495 CALL init_scf_loop(scf_env=scf_env, qs_env=qs_env, &
496 scf_section=scf_section)
497
498 CALL qs_scf_set_loop_flags(scf_env, diis_step, &
499 energy_only, just_energy, exit_inner_loop)
500
501 ! decide whether to switch off dipole correction for convergence purposes
502 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
503 IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. &
504 (scf_env%outer_scf%iter_count > floor(scf_control%outer_scf%max_scf/2.0_dp))) THEN
505 IF (dft_control%switch_surf_dip) THEN
506 dft_control%surf_dip_correct_switch = .false.
507 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
508 "SURFACE DIPOLE CORRECTION switched off"
509 END IF
510 END IF
511
512 scf_loop: DO
513
514 CALL timeset(routinen//"_inner_loop", handle2)
515
516 IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1
517 iter_count = iter_count + 1
518 CALL cp_iterate(logger%iter_info, last=.false., iter_nr=iter_count)
519
520 IF (output_unit > 0) CALL m_flush(output_unit)
521
522 total_steps = total_steps + 1
523 just_energy = energy_only
524
525 CALL qs_ks_update_qs_env(qs_env, just_energy=just_energy, &
526 calculate_forces=.false.)
527
528 ! print 'heavy weight' or relatively expensive quantities
529 CALL qs_scf_loop_print(qs_env, scf_env, para_env)
530
531 IF (do_kpoints) THEN
532 ! kpoints
533 IF (dft_control%hairy_probes .EQV. .true.) THEN
534 scf_control%smear%do_smear = .false.
535 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step, dft_control%probe)
536 ELSE
537 CALL qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step)
538 END IF
539 ELSE
540 ! Gamma points only
541 IF (dft_control%hairy_probes .EQV. .true.) THEN
542 scf_control%smear%do_smear = .false.
543 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, &
544 dft_control%probe)
545 ELSE
546 CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
547 END IF
548 END IF
549
550 ! Print requested MO information (can be computationally expensive with OT)
551 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.false.)
552
553 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
554 IF (scf_env%method == ot_method_nr) THEN
555 CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .false., .true.)
556 CALL evaluate_core_matrix_traces(qs_env)
557 ELSE
558 cpassert(scf_env%mixing_method > 0)
559 CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .false., .false.)
560 CALL evaluate_core_matrix_traces(qs_env, rho_ao_ext=scf_env%p_mix_new)
561 END IF
562 CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
563 END IF
564
565 density_full_step = diis_step .OR. tblite_native_mixer .OR. internal_tblite_density_full_step
566 CALL qs_scf_density_mixing(scf_env, rho, para_env, density_full_step)
567 IF (dft_control%qs_control%xtb_control%do_tblite .AND. &
568 .NOT. (dft_control%qs_control%do_ls_scf .OR. scf_control%use_ot)) THEN
569 scf_env%iter_delta = max(scf_env%iter_delta, &
570 tb_scf_mixer_error(dft_control, qs_env%tb_tblite, &
571 scf_control%eps_scf))
572 END IF
573 IF (dft_control%qs_control%dftb .OR. &
574 (dft_control%qs_control%xtb .AND. .NOT. dft_control%qs_control%xtb_control%do_tblite)) THEN
575 scf_env%iter_delta = max(scf_env%iter_delta, &
576 charge_mixing_scc_error(scf_env%mixing_store, scf_control%eps_scf))
577 END IF
578 IF (tblite_native_mixer) THEN
579 scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
580 scf_env%iter_method = "TBLite/Diag"
581 ELSEIF (internal_tblite_mixer) THEN
582 scf_env%iter_method = "TBLite/Diag"
583 IF (dft_control%qs_control%dftb) THEN
584 scf_env%iter_param = dft_control%qs_control%dftb_control%tblite_mixer_damping
585 ELSE
586 scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
587 END IF
588 END IF
589
590 t2 = m_walltime()
591
592 CALL qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
593
594 IF (scf_control%gce%do_gce) THEN
595 CALL qs_scf_gce_info(output_unit, qs_env, just_energy)
596 END IF
597
598 IF (.NOT. just_energy) energy%tot_old = energy%total
599
600 ! check for external communicator and if the intermediate energy should be sent
601 IF (scf_energy_message_tag > 0) THEN
602 CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag)
603 END IF
604
605 CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, &
606 exit_inner_loop, inner_loop_converged, output_unit)
607
608 ! In case we decide to exit we perform few more check to see if this one
609 ! is really the last SCF step
610 IF (exit_inner_loop) THEN
611
612 CALL qs_scf_inner_finalize(scf_env, qs_env, density_full_step, output_unit)
613
614 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
615 outer_loop_converged, exit_outer_loop)
616
617 ! Let's tag the last SCF cycle so we can print informations only of the last step
618 IF (exit_outer_loop) CALL cp_iterate(logger%iter_info, last=.true., iter_nr=iter_count)
619
620 END IF
621
622 IF (do_kpoints) THEN
623 CALL write_kpoints_restart(rho_ao_kp, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
624 ELSE
625 ! Write wavefunction restart file
626 IF (scf_env%method == ot_method_nr) THEN
627 ! With OT: provide the Kohn-Sham matrix for the calculation of the MO eigenvalues
628 CALL get_ks_env(ks_env=ks_env, matrix_ks=matrix_ks)
629 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set, &
630 matrix_ks=matrix_ks)
631 ELSE
632 CALL write_mo_set_to_restart(mos, particle_set, dft_section=dft_section, qs_kind_set=qs_kind_set)
633 END IF
634
635 END IF
636
637 ! Exit if we have finished with the SCF inner loop
638 IF (exit_inner_loop) THEN
639 CALL timestop(handle2)
640 EXIT scf_loop
641 END IF
642
643 IF (.NOT. btest(cp_print_key_should_output(logger%iter_info, &
644 scf_section, "PRINT%ITERATION_INFO/TIME_CUMUL"), cp_p_file)) &
645 t1 = m_walltime()
646
647 ! mixing methods have the new density matrix in p_mix_new
648 IF (scf_env%mixing_method > 0) THEN
649 DO ic = 1, SIZE(rho_ao_kp, 2)
650 DO ispin = 1, dft_control%nspins
651 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
652 CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
653 END DO
654 END DO
655 END IF
656
657 CALL qs_scf_rho_update(rho, qs_env, scf_env, ks_env, &
658 mix_rho=scf_env%mixing_method >= gspace_mixing_nr)
659
660 CALL timestop(handle2)
661
662 END DO scf_loop
663
664 IF (.NOT. scf_control%outer_scf%have_scf) EXIT scf_outer_loop
665
666 ! In case we use the OUTER SCF loop let's print some info..
667 CALL qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
668 energy, total_steps, should_stop, outer_loop_converged)
669
670 ! Save MOs to converged MOs if outer_loop_converged and surf_dip_correct_switch is true
671 IF (exit_outer_loop) THEN
672 IF ((dft_control%switch_surf_dip) .AND. (outer_loop_converged) .AND. &
673 (dft_control%surf_dip_correct_switch)) THEN
674 DO ispin = 1, dft_control%nspins
675 CALL reassign_allocated_mos(mos_last_converged(ispin), mos(ispin))
676 END DO
677 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
678 "COPIED mos ---> mos_last_converged"
679 END IF
680 END IF
681
682 IF (exit_outer_loop) EXIT scf_outer_loop
683
684 !
685 CALL outer_loop_optimize(scf_env, scf_control)
686 CALL outer_loop_update_qs_env(qs_env, scf_env)
687 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
688
689 END DO scf_outer_loop
690
691 converged = inner_loop_converged .AND. outer_loop_converged
692 total_scf_steps = total_steps
693
694 IF (dft_control%qs_control%cdft) &
695 dft_control%qs_control%cdft_control%total_steps = &
696 dft_control%qs_control%cdft_control%total_steps + total_steps
697
698 IF (.NOT. converged) THEN
699 IF (scf_control%ignore_convergence_failure .OR. should_stop) THEN
700 CALL cp_warn(__location__, "SCF run NOT converged")
701 ELSE
702 CALL cp_abort(__location__, &
703 "SCF run NOT converged. To continue the calculation "// &
704 "regardless, please set the keyword IGNORE_CONVERGENCE_FAILURE.")
705 END IF
706 END IF
707
708 ! Skip Harris functional calculation if ground-state is NOT converged
709 IF (qs_env%energy_correction) THEN
710 CALL get_qs_env(qs_env, ec_env=ec_env)
711 ec_env%do_skip = .false.
712 IF (ec_env%skip_ec .AND. .NOT. converged) ec_env%do_skip = .true.
713 END IF
714
715 ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr
716 DO ispin = 1, SIZE(mos) !fm -> dbcsr
717 IF (mos(ispin)%use_mo_coeff_b) THEN !fm->dbcsr
718 IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) & !fm->dbcsr
719 cpabort("mo_coeff_b is not allocated") !fm->dbcsr
720 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, & !fm->dbcsr
721 mos(ispin)%mo_coeff) !fm -> dbcsr
722 END IF !fm->dbcsr
723 END DO !fm -> dbcsr
724
725 CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
726 CALL timestop(handle)
727
728 END SUBROUTINE scf_env_do_scf
729
730! **************************************************************************************************
731!> \brief inits those objects needed if you want to restart the scf with, say
732!> only a new initial guess, or different density functional or ...
733!> this will happen just before the scf loop starts
734!> \param scf_env ...
735!> \param qs_env ...
736!> \param scf_section ...
737!> \par History
738!> 03.2006 created [Joost VandeVondele]
739! **************************************************************************************************
740 SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
741
742 TYPE(qs_scf_env_type), POINTER :: scf_env
743 TYPE(qs_environment_type), POINTER :: qs_env
744 TYPE(section_vals_type), POINTER :: scf_section
745
746 CHARACTER(LEN=*), PARAMETER :: routinen = 'init_scf_loop'
747
748 INTEGER :: handle, ispin, nmo, number_of_ot_envs
749 LOGICAL :: do_kpoints, do_rotation, &
750 has_unit_metric, is_full_all
751 TYPE(cp_fm_type), POINTER :: mo_coeff
752 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
753 TYPE(dbcsr_type), POINTER :: orthogonality_metric
754 TYPE(dft_control_type), POINTER :: dft_control
755 TYPE(kpoint_type), POINTER :: kpoints
756 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
757 TYPE(scf_control_type), POINTER :: scf_control
758
759 CALL timeset(routinen, handle)
760
761 NULLIFY (scf_control, matrix_s, matrix_ks, dft_control, mos, mo_coeff, kpoints)
762
763 cpassert(ASSOCIATED(scf_env))
764 cpassert(ASSOCIATED(qs_env))
765
766 CALL get_qs_env(qs_env=qs_env, &
767 scf_control=scf_control, &
768 dft_control=dft_control, &
769 do_kpoints=do_kpoints, &
770 kpoints=kpoints, &
771 mos=mos)
772
773 ! if using mo_coeff_b then copy to fm
774 DO ispin = 1, SIZE(mos) !fm->dbcsr
775 IF (mos(1)%use_mo_coeff_b) THEN !fm->dbcsr
776 CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) !fm->dbcsr
777 END IF !fm->dbcsr
778 END DO !fm->dbcsr
779
780 ! this just guarantees that all mo_occupations match the eigenvalues, if smear
781 DO ispin = 1, dft_control%nspins
782 ! do not reset mo_occupations if the maximum overlap method is in use
783 IF (.NOT. scf_control%diagonalization%mom) THEN
784 !if the hair probes section is present, this sends hairy_probes to set_mo_occupation subroutine
785 !and switches off the standard smearing
786 IF (dft_control%hairy_probes .EQV. .true.) THEN
787 IF (scf_env%outer_scf%iter_count > 0) THEN
788 scf_control%smear%do_smear = .false.
789 CALL set_mo_occupation(mo_set=mos(ispin), &
790 smear=scf_control%smear, &
791 probe=dft_control%probe)
792 END IF
793 ELSE
794 IF (.NOT. scf_control%gce%do_gce) THEN
795 CALL set_mo_occupation(mo_set=mos(ispin), &
796 smear=scf_control%smear)
797 ELSE
798 CALL set_mo_occupation(mo_set=mos(ispin), &
799 smear=scf_control%smear, &
800 gce=scf_control%gce)
801 END IF
802 END IF
803 END IF
804 END DO
805
806 SELECT CASE (scf_env%method)
807 CASE DEFAULT
808
809 cpabort("Unknown SCF method <"//trim(cp_to_string(scf_env%method))//"> found. Check the code!")
810
811 CASE (filter_matrix_diag_method_nr)
812
813 IF (.NOT. scf_env%skip_diis) THEN
814 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
815 ALLOCATE (scf_env%scf_diis_buffer)
816 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
817 END IF
818 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
819 END IF
820
821 CASE (general_diag_method_nr, special_diag_method_nr, block_krylov_diag_method_nr, smeagol_method_nr)
822 IF (.NOT. scf_env%skip_diis) THEN
823 IF (do_kpoints) THEN
824 IF (.NOT. ASSOCIATED(kpoints%scf_diis_buffer)) THEN
825 ALLOCATE (kpoints%scf_diis_buffer)
826 CALL qs_diis_b_create_kp(kpoints%scf_diis_buffer, nbuffer=scf_control%max_diis)
827 END IF
828 CALL qs_diis_b_clear_kp(kpoints%scf_diis_buffer)
829 ELSE
830 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
831 ALLOCATE (scf_env%scf_diis_buffer)
832 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
833 END IF
834 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
835 END IF
836 END IF
837
838 CASE (ot_diag_method_nr)
839 CALL get_qs_env(qs_env, matrix_ks=matrix_ks, matrix_s=matrix_s)
840
841 IF (.NOT. scf_env%skip_diis) THEN
842 IF (.NOT. ASSOCIATED(scf_env%scf_diis_buffer)) THEN
843 ALLOCATE (scf_env%scf_diis_buffer)
844 CALL qs_diis_b_create(scf_env%scf_diis_buffer, nbuffer=scf_control%max_diis)
845 END IF
846 CALL qs_diis_b_clear(scf_env%scf_diis_buffer)
847 END IF
848
849 ! disable DFTB and SE for now
850 IF (dft_control%qs_control%dftb .OR. &
851 dft_control%qs_control%xtb .OR. &
852 dft_control%qs_control%semi_empirical) THEN
853 cpabort("DFTB and SE not available with OT/DIAG")
854 END IF
855
856 ! if an old preconditioner is still around (i.e. outer SCF is active),
857 ! remove it if this could be worthwhile
858 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
859 scf_control%diagonalization%ot_settings%preconditioner_type, &
860 dft_control%nspins)
861
862 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
863 scf_control%diagonalization%ot_settings%preconditioner_type, &
864 scf_control%diagonalization%ot_settings%precond_solver_type, &
865 scf_control%diagonalization%ot_settings%energy_gap, dft_control%nspins)
866
867 CASE (block_davidson_diag_method_nr)
868 ! Preconditioner initialized within the loop, when required
869 CASE (ot_method_nr)
870 CALL get_qs_env(qs_env, &
871 has_unit_metric=has_unit_metric, &
872 matrix_s=matrix_s, &
873 matrix_ks=matrix_ks)
874
875 ! reortho the wavefunctions if we are having an outer scf and
876 ! this is not the first iteration
877 ! this is useful to avoid the build-up of numerical noise
878 ! however, we can not play this trick if restricted (don't mix non-equivalent orbs)
879 IF (scf_control%do_outer_scf_reortho) THEN
880 IF (scf_control%outer_scf%have_scf .AND. .NOT. dft_control%restricted) THEN
881 IF (scf_env%outer_scf%iter_count > 0) THEN
882 DO ispin = 1, dft_control%nspins
883 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
884 IF (has_unit_metric) THEN
885 CALL make_basis_simple(mo_coeff, nmo)
886 ELSE
887 CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
888 END IF
889 END DO
890 END IF
891 END IF
892 ELSE
893 ! dont need any dirty trick for the numerically stable irac algorithm.
894 END IF
895
896 IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
897
898 ! restricted calculations require just one set of OT orbitals
899 number_of_ot_envs = dft_control%nspins
900 IF (dft_control%restricted) number_of_ot_envs = 1
901
902 ALLOCATE (scf_env%qs_ot_env(number_of_ot_envs))
903
904 ! XXX Joost XXX should disentangle reading input from this part
905 IF (scf_env%outer_scf%iter_count > 0) THEN
906 IF (scf_env%iter_delta < scf_control%eps_diis) THEN
907 scf_env%qs_ot_env(1)%settings%ot_state = 1
908 END IF
909 END IF
910 !
911 CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section)
912 !
913 IF (scf_env%outer_scf%iter_count > 0) THEN
914 IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN
915 scf_control%max_scf = max(scf_env%qs_ot_env(1)%settings%max_scf_diis, &
916 scf_control%max_scf)
917 END IF
918 END IF
919
920 ! keep a note that we are restricted
921 IF (dft_control%restricted) THEN
922 scf_env%qs_ot_env(1)%restricted = .true.
923 ! requires rotation
924 IF (.NOT. scf_env%qs_ot_env(1)%settings%do_rotation) &
925 CALL cp_abort(__location__, &
926 "Restricted calculation with OT requires orbital rotation. Please "// &
927 "activate the OT%ROTATION keyword!")
928 ELSE
929 scf_env%qs_ot_env(:)%restricted = .false.
930 END IF
931
932 ! this will rotate the MOs to be eigen states, which is not compatible with rotation
933 ! e.g. mo_derivs here do not yet include potentially different occupations numbers
934 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
935 ! only full all needs rotation
936 is_full_all = scf_env%qs_ot_env(1)%settings%preconditioner_type == ot_precond_full_all
937 IF (do_rotation .AND. is_full_all) &
938 cpabort('PRECONDITIONER FULL_ALL is not compatible with ROTATION.')
939
940 ! might need the KS matrix to init properly
941 CALL qs_ks_update_qs_env(qs_env, just_energy=.false., &
942 calculate_forces=.false.)
943
944 ! if an old preconditioner is still around (i.e. outer SCF is active),
945 ! remove it if this could be worthwhile
946 IF (.NOT. reuse_precond) &
947 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
948 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
949 dft_control%nspins)
950
951 !
952 ! preconditioning still needs to be done correctly with has_unit_metric
953 ! notice that a big part of the preconditioning (S^-1) is fine anyhow
954 !
955 IF (has_unit_metric) THEN
956 NULLIFY (orthogonality_metric)
957 ELSE
958 orthogonality_metric => matrix_s(1)%matrix
959 END IF
960
961 IF (.NOT. reuse_precond) &
962 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
963 scf_env%qs_ot_env(1)%settings%preconditioner_type, &
964 scf_env%qs_ot_env(1)%settings%precond_solver_type, &
965 scf_env%qs_ot_env(1)%settings%energy_gap, dft_control%nspins, &
966 has_unit_metric=has_unit_metric, &
967 chol_type=scf_env%qs_ot_env(1)%settings%cholesky_type)
968 IF (reuse_precond) reuse_precond = .false.
969
970 CALL ot_scf_init(mo_array=mos, matrix_s=orthogonality_metric, &
971 broyden_adaptive_sigma=qs_env%broyden_adaptive_sigma, &
972 qs_ot_env=scf_env%qs_ot_env, matrix_ks=matrix_ks(1)%matrix)
973
974 SELECT CASE (scf_env%qs_ot_env(1)%settings%preconditioner_type)
975 CASE (ot_precond_none)
976 CASE (ot_precond_full_all, ot_precond_full_single_inverse)
977 DO ispin = 1, SIZE(scf_env%qs_ot_env)
978 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
979 scf_env%ot_preconditioner(ispin)%preconditioner)
980 END DO
981 CASE (ot_precond_s_inverse, ot_precond_full_single)
982 DO ispin = 1, SIZE(scf_env%qs_ot_env)
983 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
984 scf_env%ot_preconditioner(1)%preconditioner)
985 END DO
986 CASE DEFAULT
987 DO ispin = 1, SIZE(scf_env%qs_ot_env)
988 CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
989 scf_env%ot_preconditioner(1)%preconditioner)
990 END DO
991 END SELECT
992 END IF
993
994 ! if we have non-uniform occupations we should be using rotation
995 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
996 DO ispin = 1, SIZE(mos)
997 IF (.NOT. mos(ispin)%uniform_occupation) THEN
998 cpassert(do_rotation)
999 END IF
1000 END DO
1001 END SELECT
1002
1003 ! another safety check
1004 IF (dft_control%low_spin_roks) THEN
1005 cpassert(scf_env%method == ot_method_nr)
1006 do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
1007 cpassert(do_rotation)
1008 END IF
1009
1010 CALL timestop(handle)
1011
1012 END SUBROUTINE init_scf_loop
1013
1014! **************************************************************************************************
1015!> \brief perform cleanup operations (like releasing temporary storage)
1016!> at the end of the scf
1017!> \param scf_env ...
1018!> \par History
1019!> 02.2003 created [fawzi]
1020!> \author fawzi
1021! **************************************************************************************************
1022 SUBROUTINE scf_env_cleanup(scf_env)
1023 TYPE(qs_scf_env_type), INTENT(INOUT) :: scf_env
1024
1025 CHARACTER(len=*), PARAMETER :: routinen = 'scf_env_cleanup'
1026
1027 INTEGER :: handle
1028
1029 CALL timeset(routinen, handle)
1030
1031 ! Release SCF work storage
1032 CALL cp_fm_release(scf_env%scf_work1)
1033
1034 IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
1035 CALL cp_fm_release(scf_env%scf_work1_red)
1036 END IF
1037 IF (ASSOCIATED(scf_env%scf_work2)) THEN
1038 CALL cp_fm_release(scf_env%scf_work2)
1039 DEALLOCATE (scf_env%scf_work2)
1040 NULLIFY (scf_env%scf_work2)
1041 END IF
1042 IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
1043 CALL cp_fm_release(scf_env%scf_work2_red)
1044 DEALLOCATE (scf_env%scf_work2_red)
1045 NULLIFY (scf_env%scf_work2_red)
1046 END IF
1047 IF (ASSOCIATED(scf_env%ortho)) THEN
1048 CALL cp_fm_release(scf_env%ortho)
1049 DEALLOCATE (scf_env%ortho)
1050 NULLIFY (scf_env%ortho)
1051 END IF
1052 IF (ASSOCIATED(scf_env%ortho_red)) THEN
1053 CALL cp_fm_release(scf_env%ortho_red)
1054 DEALLOCATE (scf_env%ortho_red)
1055 NULLIFY (scf_env%ortho_red)
1056 END IF
1057 IF (ASSOCIATED(scf_env%ortho_m1)) THEN
1058 CALL cp_fm_release(scf_env%ortho_m1)
1059 DEALLOCATE (scf_env%ortho_m1)
1060 NULLIFY (scf_env%ortho_m1)
1061 END IF
1062 IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
1063 CALL cp_fm_release(scf_env%ortho_m1_red)
1064 DEALLOCATE (scf_env%ortho_m1_red)
1065 NULLIFY (scf_env%ortho_m1_red)
1066 END IF
1067
1068 IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
1069 CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
1070 END IF
1071 IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
1072 CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
1073 END IF
1074 IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
1075 CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
1076 END IF
1077
1078 IF (ASSOCIATED(scf_env%p_mix_new)) THEN
1079 CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
1080 END IF
1081
1082 IF (ASSOCIATED(scf_env%p_delta)) THEN
1083 CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
1084 END IF
1085
1086 ! Method dependent cleanup
1087 SELECT CASE (scf_env%method)
1088 CASE (ot_method_nr)
1089 !
1090 CASE (ot_diag_method_nr)
1091 !
1092 CASE (general_diag_method_nr)
1093 !
1094 CASE (special_diag_method_nr)
1095 !
1096 CASE (block_krylov_diag_method_nr)
1097 CASE (block_davidson_diag_method_nr)
1098 CALL block_davidson_deallocate(scf_env%block_davidson_env)
1099 CASE (filter_matrix_diag_method_nr)
1100 !
1101 CASE (smeagol_method_nr)
1102 !
1103 CASE DEFAULT
1104 cpabort("unknown scf method method:"//cp_to_string(scf_env%method))
1105 END SELECT
1106
1107 IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
1108 DEALLOCATE (scf_env%outer_scf%variables)
1109 END IF
1110 IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
1111 DEALLOCATE (scf_env%outer_scf%count)
1112 END IF
1113 IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
1114 DEALLOCATE (scf_env%outer_scf%gradient)
1115 END IF
1116 IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
1117 DEALLOCATE (scf_env%outer_scf%energy)
1118 END IF
1119 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
1120 scf_env%outer_scf%deallocate_jacobian) THEN
1121 DEALLOCATE (scf_env%outer_scf%inv_jacobian)
1122 END IF
1123
1124 CALL timestop(handle)
1125
1126 END SUBROUTINE scf_env_cleanup
1127
1128! **************************************************************************************************
1129!> \brief perform a CDFT scf procedure in the given qs_env
1130!> \param qs_env the qs_environment where to perform the scf procedure
1131!> \param should_stop flag determining if calculation should stop
1132!> \par History
1133!> 12.2015 Created
1134!> \author Nico Holmberg
1135! **************************************************************************************************
1136 SUBROUTINE cdft_scf(qs_env, should_stop)
1137 TYPE(qs_environment_type), POINTER :: qs_env
1138 LOGICAL, INTENT(OUT) :: should_stop
1139
1140 CHARACTER(len=*), PARAMETER :: routinen = 'cdft_scf'
1141
1142 INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
1143 output_unit, tsteps
1144 LOGICAL :: cdft_loop_converged, converged, &
1145 exit_cdft_loop, first_iteration, &
1146 my_uocc, uniform_occupation
1147 REAL(kind=dp), DIMENSION(:), POINTER :: mo_occupations
1148 TYPE(cdft_control_type), POINTER :: cdft_control
1149 TYPE(cp_logger_type), POINTER :: logger
1150 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1151 TYPE(dft_control_type), POINTER :: dft_control
1152 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1153 TYPE(pw_env_type), POINTER :: pw_env
1154 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1155 TYPE(qs_energy_type), POINTER :: energy
1156 TYPE(qs_ks_env_type), POINTER :: ks_env
1157 TYPE(qs_rho_type), POINTER :: rho
1158 TYPE(qs_scf_env_type), POINTER :: scf_env
1159 TYPE(scf_control_type), POINTER :: scf_control
1160 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
1161
1162 NULLIFY (scf_env, ks_env, energy, rho, matrix_s, rho_ao, cdft_control, logger, &
1163 dft_control, pw_env, auxbas_pw_pool, energy, ks_env, scf_env, dft_section, &
1164 input, scf_section, scf_control, mos, mo_occupations)
1165 logger => cp_get_default_logger()
1166
1167 cpassert(ASSOCIATED(qs_env))
1168 CALL get_qs_env(qs_env, scf_env=scf_env, energy=energy, &
1169 dft_control=dft_control, scf_control=scf_control, &
1170 ks_env=ks_env, input=input)
1171
1172 CALL timeset(routinen//"_loop", handle)
1173 dft_section => section_vals_get_subs_vals(input, "DFT")
1174 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
1175 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%PROGRAM_RUN_INFO", &
1176 extension=".scfLog")
1177 first_iteration = .true.
1178
1179 cdft_control => dft_control%qs_control%cdft_control
1180
1181 scf_env%outer_scf%iter_count = 0
1182 cdft_control%total_steps = 0
1183
1184 ! Write some info about the CDFT calculation
1185 IF (output_unit > 0) THEN
1186 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1187 "CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION"
1188 CALL qs_scf_cdft_initial_info(output_unit, cdft_control)
1189 END IF
1190 IF (cdft_control%reuse_precond) THEN
1191 reuse_precond = .false.
1192 cdft_control%nreused = 0
1193 END IF
1194 cdft_outer_loop: DO
1195 ! Change outer_scf settings to OT settings
1196 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1197 ! Solve electronic structure with fixed value of constraint
1198 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1199 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1200 ! Decide whether to reuse the preconditioner on the next iteration
1201 IF (cdft_control%reuse_precond) THEN
1202 ! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
1203 ! usually this means that the electronic structure has already converged to the correct state
1204 ! but the constraint optimizer keeps jumping over the optimal solution
1205 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count == 1 &
1206 .AND. cdft_control%total_steps /= 1) &
1207 cdft_control%nreused = cdft_control%nreused - 1
1208 ! SCF converged in less than precond_freq steps
1209 IF (scf_env%outer_scf%iter_count == 1 .AND. scf_env%iter_count <= cdft_control%precond_freq .AND. &
1210 cdft_control%total_steps /= 1 .AND. cdft_control%nreused < cdft_control%max_reuse) THEN
1211 reuse_precond = .true.
1212 cdft_control%nreused = cdft_control%nreused + 1
1213 ELSE
1214 reuse_precond = .false.
1215 cdft_control%nreused = 0
1216 END IF
1217 END IF
1218 ! Update history purging counters
1219 IF (first_iteration .AND. cdft_control%purge_history) THEN
1220 cdft_control%istep = cdft_control%istep + 1
1221 IF (scf_env%outer_scf%iter_count > 1) THEN
1222 cdft_control%nbad_conv = cdft_control%nbad_conv + 1
1223 IF (cdft_control%nbad_conv >= cdft_control%purge_freq .AND. &
1224 cdft_control%istep >= cdft_control%purge_offset) THEN
1225 cdft_control%nbad_conv = 0
1226 cdft_control%istep = 0
1227 cdft_control%should_purge = .true.
1228 END IF
1229 END IF
1230 END IF
1231 first_iteration = .false.
1232 ! Change outer_scf settings to CDFT settings
1233 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1234 CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
1235 cdft_loop_converged, exit_cdft_loop)
1236 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1237 energy, cdft_control%total_steps, &
1238 should_stop, cdft_loop_converged, cdft_loop=.true.)
1239 IF (exit_cdft_loop) EXIT cdft_outer_loop
1240 ! Check if the inverse Jacobian needs to be calculated
1241 CALL qs_calculate_inverse_jacobian(qs_env)
1242 ! Check if a line search should be performed to find an optimal step size for the optimizer
1243 CALL qs_cdft_line_search(qs_env)
1244 ! Optimize constraint
1245 CALL outer_loop_optimize(scf_env, scf_control)
1246 CALL outer_loop_update_qs_env(qs_env, scf_env)
1247 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1248 END DO cdft_outer_loop
1249
1250 cdft_control%ienergy = cdft_control%ienergy + 1
1251
1252 ! Store needed arrays for ET coupling calculation
1253 IF (cdft_control%do_et) THEN
1254 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, mos=mos)
1255 nvar = SIZE(cdft_control%target)
1256 ! Matrix representation of weight function
1257 ALLOCATE (cdft_control%wmat(nvar))
1258 DO ivar = 1, nvar
1259 CALL dbcsr_init_p(cdft_control%wmat(ivar)%matrix)
1260 CALL dbcsr_copy(cdft_control%wmat(ivar)%matrix, matrix_s(1)%matrix, &
1261 name="ET_RESTRAINT_MATRIX")
1262 CALL dbcsr_set(cdft_control%wmat(ivar)%matrix, 0.0_dp)
1263 CALL integrate_v_rspace(cdft_control%group(ivar)%weight, &
1264 hmat=cdft_control%wmat(ivar), qs_env=qs_env, &
1265 calculate_forces=.false., &
1266 gapw=dft_control%qs_control%gapw)
1267 END DO
1268 ! Overlap matrix
1269 CALL dbcsr_init_p(cdft_control%matrix_s%matrix)
1270 CALL dbcsr_copy(cdft_control%matrix_s%matrix, matrix_s(1)%matrix, &
1271 name="OVERLAP")
1272 ! Molecular orbital coefficients
1273 NULLIFY (cdft_control%mo_coeff)
1274 ALLOCATE (cdft_control%mo_coeff(dft_control%nspins))
1275 DO ispin = 1, dft_control%nspins
1276 CALL cp_fm_create(matrix=cdft_control%mo_coeff(ispin), &
1277 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1278 name="MO_COEFF_A"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
1279 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1280 cdft_control%mo_coeff(ispin))
1281 END DO
1282 ! Density matrix
1283 IF (cdft_control%calculate_metric) THEN
1284 CALL get_qs_env(qs_env, rho=rho)
1285 CALL qs_rho_get(rho, rho_ao=rho_ao)
1286 ALLOCATE (cdft_control%matrix_p(dft_control%nspins))
1287 DO ispin = 1, dft_control%nspins
1288 NULLIFY (cdft_control%matrix_p(ispin)%matrix)
1289 CALL dbcsr_init_p(cdft_control%matrix_p(ispin)%matrix)
1290 CALL dbcsr_copy(cdft_control%matrix_p(ispin)%matrix, rho_ao(ispin)%matrix, &
1291 name="DENSITY MATRIX")
1292 END DO
1293 END IF
1294 ! Copy occupation numbers if non-uniform occupation
1295 uniform_occupation = .true.
1296 DO ispin = 1, dft_control%nspins
1297 CALL get_mo_set(mo_set=mos(ispin), uniform_occupation=my_uocc)
1298 uniform_occupation = uniform_occupation .AND. my_uocc
1299 END DO
1300 IF (.NOT. uniform_occupation) THEN
1301 ALLOCATE (cdft_control%occupations(dft_control%nspins))
1302 DO ispin = 1, dft_control%nspins
1303 CALL get_mo_set(mo_set=mos(ispin), &
1304 nmo=nmo, &
1305 occupation_numbers=mo_occupations)
1306 ALLOCATE (cdft_control%occupations(ispin)%array(nmo))
1307 cdft_control%occupations(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1308 END DO
1309 END IF
1310 END IF
1311
1312 ! Deallocate constraint storage if forces are not needed
1313 ! In case of a simulation with multiple force_evals,
1314 ! deallocate only if weight function should not be copied to different force_evals
1315 IF (.NOT. (cdft_control%save_pot .OR. cdft_control%transfer_pot)) THEN
1316 CALL get_qs_env(qs_env, pw_env=pw_env)
1317 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1318 DO iatom = 1, SIZE(cdft_control%group)
1319 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1320 DEALLOCATE (cdft_control%group(iatom)%weight)
1321 END DO
1322 IF (cdft_control%atomic_charges) THEN
1323 DO iatom = 1, cdft_control%natoms
1324 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1325 END DO
1326 DEALLOCATE (cdft_control%charge)
1327 END IF
1328 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1329 cdft_control%becke_control%cavity_confine) THEN
1330 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1331 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1332 ELSE
1333 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1334 END IF
1335 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1336 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1337 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1338 END IF
1339 END IF
1340 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1341 cdft_control%need_pot = .true.
1342 cdft_control%external_control = .false.
1343 END IF
1344
1345 CALL timestop(handle)
1346
1347 END SUBROUTINE cdft_scf
1348
1349! **************************************************************************************************
1350!> \brief perform cleanup operations for cdft_control
1351!> \param cdft_control container for the external CDFT SCF loop variables
1352!> \par History
1353!> 12.2015 created [Nico Holmberg]
1354!> \author Nico Holmberg
1355! **************************************************************************************************
1356 SUBROUTINE cdft_control_cleanup(cdft_control)
1357 TYPE(cdft_control_type), POINTER :: cdft_control
1358
1359 IF (ASSOCIATED(cdft_control%constraint%variables)) &
1360 DEALLOCATE (cdft_control%constraint%variables)
1361 IF (ASSOCIATED(cdft_control%constraint%count)) &
1362 DEALLOCATE (cdft_control%constraint%count)
1363 IF (ASSOCIATED(cdft_control%constraint%gradient)) &
1364 DEALLOCATE (cdft_control%constraint%gradient)
1365 IF (ASSOCIATED(cdft_control%constraint%energy)) &
1366 DEALLOCATE (cdft_control%constraint%energy)
1367 IF (ASSOCIATED(cdft_control%constraint%inv_jacobian) .AND. &
1368 cdft_control%constraint%deallocate_jacobian) &
1369 DEALLOCATE (cdft_control%constraint%inv_jacobian)
1370
1371 END SUBROUTINE cdft_control_cleanup
1372
1373! **************************************************************************************************
1374!> \brief Calculates the finite difference inverse Jacobian
1375!> \param qs_env the qs_environment_type where to compute the Jacobian
1376!> \par History
1377!> 01.2017 created [Nico Holmberg]
1378! **************************************************************************************************
1379 SUBROUTINE qs_calculate_inverse_jacobian(qs_env)
1380 TYPE(qs_environment_type), POINTER :: qs_env
1381
1382 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_calculate_inverse_jacobian'
1383
1384 CHARACTER(len=default_path_length) :: project_name
1385 INTEGER :: counter, handle, i, ispin, iter_count, &
1386 iwork, j, max_scf, nspins, nsteps, &
1387 nvar, nwork, output_unit, pwork, &
1388 tsteps, twork
1389 LOGICAL :: converged, explicit_jacobian, &
1390 should_build, should_stop, &
1391 use_md_history
1392 REAL(kind=dp) :: inv_error, step_size
1393 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1394 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: jacobian
1395 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1396 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1397 TYPE(cdft_control_type), POINTER :: cdft_control
1398 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1399 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1400 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1401 TYPE(dft_control_type), POINTER :: dft_control
1402 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mos_stashed
1403 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1404 TYPE(mp_para_env_type), POINTER :: para_env
1405 TYPE(qs_energy_type), POINTER :: energy_qs
1406 TYPE(qs_ks_env_type), POINTER :: ks_env
1407 TYPE(qs_rho_type), POINTER :: rho
1408 TYPE(qs_scf_env_type), POINTER :: scf_env
1409 TYPE(scf_control_type), POINTER :: scf_control
1410
1411 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1412 ks_env, scf_env, scf_control, dft_control, cdft_control, &
1413 inv_jacobian, para_env, tmp_logger, energy_qs)
1414 logger => cp_get_default_logger()
1415
1416 cpassert(ASSOCIATED(qs_env))
1417 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1418 scf_control=scf_control, mos=mos, rho=rho, &
1419 dft_control=dft_control, &
1420 para_env=para_env, energy=energy_qs)
1421 explicit_jacobian = .false.
1422 should_build = .false.
1423 use_md_history = .false.
1424 iter_count = scf_env%outer_scf%iter_count
1425 ! Quick exit if optimizer does not require Jacobian
1426 IF (.NOT. ASSOCIATED(scf_control%outer_scf%cdft_opt_control)) RETURN
1427 ! Check if Jacobian should be calculated and initialize
1428 CALL timeset(routinen, handle)
1429 CALL initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
1430 IF (scf_control%outer_scf%cdft_opt_control%jacobian_restart) THEN
1431 ! Restart from previously calculated inverse Jacobian
1432 should_build = .false.
1433 CALL restart_inverse_jacobian(qs_env)
1434 END IF
1435 IF (should_build) THEN
1436 scf_env%outer_scf%deallocate_jacobian = .false.
1437 ! Actually need to (re)build the Jacobian
1438 IF (explicit_jacobian) THEN
1439 ! Build Jacobian with finite differences
1440 cdft_control => dft_control%qs_control%cdft_control
1441 IF (.NOT. ASSOCIATED(cdft_control)) &
1442 CALL cp_abort(__location__, &
1443 "Optimizers that need the explicit Jacobian can"// &
1444 " only be used together with a valid CDFT constraint.")
1445 ! Redirect output from Jacobian calculation to a new file by creating a temporary logger
1446 project_name = logger%iter_info%project_name
1447 CALL create_tmp_logger(para_env, project_name, "-JacobianInfo.out", output_unit, tmp_logger)
1448 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1449 nspins = dft_control%nspins
1450 ALLOCATE (mos_stashed(nspins))
1451 DO ispin = 1, nspins
1452 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1453 END DO
1454 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1455 p_rmpv => rho_ao_kp(:, 1)
1456 ! Allocate work
1457 nvar = SIZE(scf_env%outer_scf%variables, 1)
1458 max_scf = scf_control%outer_scf%max_scf + 1
1459 ALLOCATE (gradient(nvar, max_scf))
1460 gradient = scf_env%outer_scf%gradient
1461 ALLOCATE (energy(max_scf))
1462 energy = scf_env%outer_scf%energy
1463 ALLOCATE (jacobian(nvar, nvar))
1464 jacobian = 0.0_dp
1465 nsteps = cdft_control%total_steps
1466 ! Setup finite difference scheme
1467 CALL prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
1468 twork = pwork - nwork
1469 DO i = 1, nvar
1470 jacobian(i, :) = coeff(0)*scf_env%outer_scf%gradient(i, iter_count)
1471 END DO
1472 ! Calculate the Jacobian by perturbing each Lagrangian and recalculating the energy self-consistently
1473 CALL cp_add_default_logger(tmp_logger)
1474 DO i = 1, nvar
1475 IF (output_unit > 0) THEN
1476 WRITE (output_unit, fmt="(A)") " "
1477 WRITE (output_unit, fmt="(A)") " #####################################"
1478 WRITE (output_unit, '(A,I3,A,I3,A)') &
1479 " ### Constraint ", i, " of ", nvar, " ###"
1480 WRITE (output_unit, fmt="(A)") " #####################################"
1481 END IF
1482 counter = 0
1483 DO iwork = nwork, pwork
1484 IF (iwork == 0) cycle
1485 counter = counter + 1
1486 IF (output_unit > 0) THEN
1487 WRITE (output_unit, fmt="(A)") " #####################################"
1488 WRITE (output_unit, '(A,I3,A,I3,A)') &
1489 " ### Energy evaluation ", counter, " of ", twork, " ###"
1490 WRITE (output_unit, fmt="(A)") " #####################################"
1491 END IF
1492 IF (SIZE(scf_control%outer_scf%cdft_opt_control%jacobian_step) == 1) THEN
1493 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(1)
1494 ELSE
1495 step_size = scf_control%outer_scf%cdft_opt_control%jacobian_step(i)
1496 END IF
1497 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count)
1498 scf_env%outer_scf%variables(i, iter_count + 1) = scf_env%outer_scf%variables(i, iter_count) + &
1499 step_multiplier(iwork)*step_size
1500 CALL outer_loop_update_qs_env(qs_env, scf_env)
1501 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1502 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1503 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1504 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1505 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1506 ! Update (iter_count + 1) element of gradient and print constraint info
1507 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1508 CALL outer_loop_gradient(qs_env, scf_env)
1509 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1510 energy_qs, cdft_control%total_steps, &
1511 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1512 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1513 ! Update Jacobian
1514 DO j = 1, nvar
1515 jacobian(j, i) = jacobian(j, i) + coeff(iwork)*scf_env%outer_scf%gradient(j, iter_count + 1)
1516 END DO
1517 ! Reset everything to last converged state
1518 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1519 scf_env%outer_scf%gradient = gradient
1520 scf_env%outer_scf%energy = energy
1521 cdft_control%total_steps = nsteps
1522 DO ispin = 1, nspins
1523 CALL deallocate_mo_set(mos(ispin))
1524 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1525 CALL calculate_density_matrix(mos(ispin), &
1526 p_rmpv(ispin)%matrix)
1527 END DO
1528 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1529 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1530 END DO
1531 END DO
1532 CALL cp_rm_default_logger()
1533 CALL cp_logger_release(tmp_logger)
1534 ! Finalize and invert Jacobian
1535 DO j = 1, nvar
1536 DO i = 1, nvar
1537 jacobian(i, j) = jacobian(i, j)/dh(j)
1538 END DO
1539 END DO
1540 IF (.NOT. ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1541 ALLOCATE (scf_env%outer_scf%inv_jacobian(nvar, nvar))
1542 inv_jacobian => scf_env%outer_scf%inv_jacobian
1543 CALL invert_matrix(jacobian, inv_jacobian, inv_error)
1544 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1545 ! Release temporary storage
1546 DO ispin = 1, nspins
1547 CALL deallocate_mo_set(mos_stashed(ispin))
1548 END DO
1549 DEALLOCATE (mos_stashed, jacobian, gradient, energy, coeff, step_multiplier, dh)
1550 IF (output_unit > 0) THEN
1551 WRITE (output_unit, fmt="(/,A)") &
1552 " ================================== JACOBIAN CALCULATED =================================="
1553 CALL close_file(unit_number=output_unit)
1554 END IF
1555 ELSE
1556 ! Build a strictly diagonal Jacobian from history and invert it
1557 CALL build_diagonal_jacobian(qs_env, used_history)
1558 END IF
1559 END IF
1560 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. para_env%is_source()) THEN
1561 ! Write restart file for inverse Jacobian
1562 CALL print_inverse_jacobian(logger, scf_env%outer_scf%inv_jacobian, iter_count)
1563 END IF
1564 ! Update counter
1565 scf_control%outer_scf%cdft_opt_control%ijacobian(1) = scf_control%outer_scf%cdft_opt_control%ijacobian(1) + 1
1566 CALL timestop(handle)
1567
1568 END SUBROUTINE qs_calculate_inverse_jacobian
1569
1570! **************************************************************************************************
1571!> \brief Perform backtracking line search to find the optimal step size for the CDFT constraint
1572!> optimizer. Assumes that the CDFT gradient function is a smooth function of the constraint
1573!> variables.
1574!> \param qs_env the qs_environment_type where to perform the line search
1575!> \par History
1576!> 02.2017 created [Nico Holmberg]
1577! **************************************************************************************************
1578 SUBROUTINE qs_cdft_line_search(qs_env)
1579 TYPE(qs_environment_type), POINTER :: qs_env
1580
1581 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_cdft_line_search'
1582
1583 CHARACTER(len=default_path_length) :: project_name
1584 INTEGER :: handle, i, ispin, iter_count, &
1585 max_linesearch, max_scf, nspins, &
1586 nsteps, nvar, output_unit, tsteps
1587 LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
1588 reached_maxls, should_exit, should_stop, sign_changed
1589 LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
1590 REAL(kind=dp) :: alpha, alpha_ls, factor, norm_ls
1591 REAL(kind=dp), DIMENSION(:), POINTER :: energy
1592 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1593 REAL(kind=dp), EXTERNAL :: dnrm2
1594 TYPE(cdft_control_type), POINTER :: cdft_control
1595 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
1596 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
1597 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1598 TYPE(dft_control_type), POINTER :: dft_control
1599 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1600 TYPE(mp_para_env_type), POINTER :: para_env
1601 TYPE(qs_energy_type), POINTER :: energy_qs
1602 TYPE(qs_ks_env_type), POINTER :: ks_env
1603 TYPE(qs_rho_type), POINTER :: rho
1604 TYPE(qs_scf_env_type), POINTER :: scf_env
1605 TYPE(scf_control_type), POINTER :: scf_control
1606
1607 CALL timeset(routinen, handle)
1608
1609 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1610 ks_env, scf_env, scf_control, dft_control, &
1611 cdft_control, inv_jacobian, para_env, &
1612 tmp_logger, energy_qs)
1613 logger => cp_get_default_logger()
1614
1615 cpassert(ASSOCIATED(qs_env))
1616 CALL get_qs_env(qs_env, scf_env=scf_env, ks_env=ks_env, &
1617 scf_control=scf_control, mos=mos, rho=rho, &
1618 dft_control=dft_control, &
1619 para_env=para_env, energy=energy_qs)
1620 do_linesearch = .false.
1621 SELECT CASE (scf_control%outer_scf%optimizer)
1622 CASE DEFAULT
1623 do_linesearch = .false.
1624 CASE (outer_scf_optimizer_newton_ls)
1625 do_linesearch = .true.
1626 CASE (outer_scf_optimizer_broyden)
1627 SELECT CASE (scf_control%outer_scf%cdft_opt_control%broyden_type)
1628 CASE (broyden_type_1, broyden_type_2, broyden_type_1_explicit, broyden_type_2_explicit)
1629 do_linesearch = .false.
1630 CASE (broyden_type_1_ls, broyden_type_1_explicit_ls, broyden_type_2_ls, broyden_type_2_explicit_ls)
1631 cdft_control => dft_control%qs_control%cdft_control
1632 IF (.NOT. ASSOCIATED(cdft_control)) &
1633 CALL cp_abort(__location__, &
1634 "Optimizers that perform a line search can"// &
1635 " only be used together with a valid CDFT constraint")
1636 IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) &
1637 do_linesearch = .true.
1638 END SELECT
1639 END SELECT
1640 IF (do_linesearch) THEN
1641 block
1642 TYPE(mo_set_type), DIMENSION(:), ALLOCATABLE :: mos_ls, mos_stashed
1643 cdft_control => dft_control%qs_control%cdft_control
1644 IF (.NOT. ASSOCIATED(cdft_control)) &
1645 CALL cp_abort(__location__, &
1646 "Optimizers that perform a line search can"// &
1647 " only be used together with a valid CDFT constraint")
1648 cpassert(ASSOCIATED(scf_env%outer_scf%inv_jacobian))
1649 cpassert(ASSOCIATED(scf_control%outer_scf%cdft_opt_control))
1650 alpha = scf_control%outer_scf%cdft_opt_control%newton_step_save
1651 iter_count = scf_env%outer_scf%iter_count
1652 ! Redirect output from line search procedure to a new file by creating a temporary logger
1653 project_name = logger%iter_info%project_name
1654 CALL create_tmp_logger(para_env, project_name, "-LineSearch.out", output_unit, tmp_logger)
1655 ! Save last converged state so we can roll back to it (mo_coeff and some outer_loop variables)
1656 nspins = dft_control%nspins
1657 ALLOCATE (mos_stashed(nspins))
1658 DO ispin = 1, nspins
1659 CALL duplicate_mo_set(mos_stashed(ispin), mos(ispin))
1660 END DO
1661 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1662 p_rmpv => rho_ao_kp(:, 1)
1663 nsteps = cdft_control%total_steps
1664 ! Allocate work
1665 nvar = SIZE(scf_env%outer_scf%variables, 1)
1666 max_scf = scf_control%outer_scf%max_scf + 1
1667 max_linesearch = scf_control%outer_scf%cdft_opt_control%max_ls
1668 continue_ls = scf_control%outer_scf%cdft_opt_control%continue_ls
1669 factor = scf_control%outer_scf%cdft_opt_control%factor_ls
1670 continue_ls_exit = .false.
1671 found_solution = .false.
1672 ALLOCATE (gradient(nvar, max_scf))
1673 gradient = scf_env%outer_scf%gradient
1674 ALLOCATE (energy(max_scf))
1675 energy = scf_env%outer_scf%energy
1676 reached_maxls = .false.
1677 ! Broyden optimizers: perform update of inv_jacobian if necessary
1678 IF (scf_control%outer_scf%cdft_opt_control%broyden_update) THEN
1679 CALL outer_loop_optimize(scf_env, scf_control)
1680 ! Reset the variables and prevent a reupdate of inv_jacobian
1681 scf_env%outer_scf%variables(:, iter_count + 1) = 0
1682 scf_control%outer_scf%cdft_opt_control%broyden_update = .false.
1683 END IF
1684 ! Print some info
1685 IF (output_unit > 0) THEN
1686 WRITE (output_unit, fmt="(/,A)") &
1687 " ================================== LINE SEARCH STARTED =================================="
1688 WRITE (output_unit, fmt="(A,I5,A)") &
1689 " Evaluating optimal step size for optimizer using a maximum of", max_linesearch, " steps"
1690 IF (continue_ls) THEN
1691 WRITE (output_unit, fmt="(A)") &
1692 " Line search continues until best step size is found or max steps are reached"
1693 END IF
1694 WRITE (output_unit, '(/,A,F5.3)') &
1695 " Initial step size: ", alpha
1696 WRITE (output_unit, '(/,A,F5.3)') &
1697 " Step size update factor: ", factor
1698 WRITE (output_unit, '(/,A,I10,A,I10)') &
1699 " Energy evaluation: ", cdft_control%ienergy, ", CDFT SCF iteration: ", iter_count
1700 END IF
1701 ! Perform backtracking line search
1702 CALL cp_add_default_logger(tmp_logger)
1703 DO i = 1, max_linesearch
1704 IF (output_unit > 0) THEN
1705 WRITE (output_unit, fmt="(A)") " "
1706 WRITE (output_unit, fmt="(A)") " #####################################"
1707 WRITE (output_unit, '(A,I10,A)') &
1708 " ### Line search step: ", i, " ###"
1709 WRITE (output_unit, fmt="(A)") " #####################################"
1710 END IF
1711 inv_jacobian => scf_env%outer_scf%inv_jacobian
1712 ! Newton update of CDFT variables with a step size of alpha
1713 scf_env%outer_scf%variables(:, iter_count + 1) = scf_env%outer_scf%variables(:, iter_count) - alpha* &
1714 matmul(inv_jacobian, scf_env%outer_scf%gradient(:, iter_count))
1715 ! With updated CDFT variables, perform SCF
1716 CALL outer_loop_update_qs_env(qs_env, scf_env)
1717 CALL qs_ks_did_change(ks_env, potential_changed=.true.)
1718 CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
1719 CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
1720 converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
1721 CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
1722 ! Update (iter_count + 1) element of gradient and print constraint info
1723 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
1724 CALL outer_loop_gradient(qs_env, scf_env)
1725 CALL qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1726 energy_qs, cdft_control%total_steps, &
1727 should_stop=.false., outer_loop_converged=.false., cdft_loop=.false.)
1728 scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count - 1
1729 ! Store sign of initial gradient for each variable for continue_ls
1730 IF (continue_ls .AND. .NOT. ALLOCATED(positive_sign)) THEN
1731 ALLOCATE (positive_sign(nvar))
1732 DO ispin = 1, nvar
1733 positive_sign(ispin) = scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp
1734 END DO
1735 END IF
1736 ! Check if the L2 norm of the gradient decreased
1737 inv_jacobian => scf_env%outer_scf%inv_jacobian
1738 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) < &
1739 dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count), 1)) THEN
1740 ! Optimal step size found
1741 IF (.NOT. continue_ls) THEN
1742 should_exit = .true.
1743 ELSE
1744 ! But line search continues for at least one more iteration in an attempt to find a better solution
1745 ! if max number of steps is not exceeded
1746 IF (found_solution) THEN
1747 ! Check if the norm also decreased w.r.t. to previously found solution
1748 IF (dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1) > norm_ls) THEN
1749 ! Norm increased => accept previous solution and exit
1750 continue_ls_exit = .true.
1751 END IF
1752 END IF
1753 ! Store current state and the value of alpha
1754 IF (.NOT. continue_ls_exit) THEN
1755 should_exit = .false.
1756 alpha_ls = alpha
1757 found_solution = .true.
1758 norm_ls = dnrm2(nvar, scf_env%outer_scf%gradient(:, iter_count + 1), 1)
1759 ! Check if the sign of the gradient has changed for all variables (w.r.t initial gradient)
1760 ! In this case we should exit because further line search steps will just increase the norm
1761 sign_changed = .true.
1762 DO ispin = 1, nvar
1763 sign_changed = sign_changed .AND. (positive_sign(ispin) .NEQV. &
1764 scf_env%outer_scf%gradient(ispin, iter_count + 1) >= 0.0_dp)
1765 END DO
1766 IF (.NOT. ALLOCATED(mos_ls)) THEN
1767 ALLOCATE (mos_ls(nspins))
1768 ELSE
1769 DO ispin = 1, nspins
1770 CALL deallocate_mo_set(mos_ls(ispin))
1771 END DO
1772 END IF
1773 DO ispin = 1, nspins
1774 CALL duplicate_mo_set(mos_ls(ispin), mos(ispin))
1775 END DO
1776 alpha = alpha*factor
1777 ! Exit on last iteration
1778 IF (i == max_linesearch) continue_ls_exit = .true.
1779 ! Exit if constraint target is satisfied to requested tolerance
1780 IF (sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count + 1)**2)) < &
1781 scf_control%outer_scf%eps_scf) &
1782 continue_ls_exit = .true.
1783 ! Exit if line search jumped over the optimal step length
1784 IF (sign_changed) continue_ls_exit = .true.
1785 END IF
1786 END IF
1787 ELSE
1788 ! Gradient increased => alpha is too large (if the gradient function is smooth)
1789 should_exit = .false.
1790 ! Update alpha using Armijo's scheme
1791 alpha = alpha*factor
1792 END IF
1793 IF (continue_ls_exit) THEN
1794 ! Continuation of line search did not yield a better alpha, use previously located solution and exit
1795 alpha = alpha_ls
1796 DO ispin = 1, nspins
1797 CALL deallocate_mo_set(mos(ispin))
1798 CALL duplicate_mo_set(mos(ispin), mos_ls(ispin))
1799 CALL calculate_density_matrix(mos(ispin), &
1800 p_rmpv(ispin)%matrix)
1801 CALL deallocate_mo_set(mos_ls(ispin))
1802 END DO
1803 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1804 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1805 DEALLOCATE (mos_ls)
1806 should_exit = .true.
1807 END IF
1808 ! Reached max steps and SCF converged: continue with last iterated step size
1809 IF (.NOT. should_exit .AND. &
1810 (i == max_linesearch .AND. converged .AND. .NOT. found_solution)) THEN
1811 should_exit = .true.
1812 reached_maxls = .true.
1813 alpha = alpha*(1.0_dp/factor)
1814 END IF
1815 ! Reset outer SCF environment to last converged state
1816 scf_env%outer_scf%variables(:, iter_count + 1) = 0.0_dp
1817 scf_env%outer_scf%gradient = gradient
1818 scf_env%outer_scf%energy = energy
1819 ! Exit line search if a suitable step size was found
1820 IF (should_exit) EXIT
1821 ! Reset the electronic structure
1822 cdft_control%total_steps = nsteps
1823 DO ispin = 1, nspins
1824 CALL deallocate_mo_set(mos(ispin))
1825 CALL duplicate_mo_set(mos(ispin), mos_stashed(ispin))
1826 CALL calculate_density_matrix(mos(ispin), &
1827 p_rmpv(ispin)%matrix)
1828 END DO
1829 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1830 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1831 END DO
1832 scf_control%outer_scf%cdft_opt_control%newton_step = alpha
1833 IF (.NOT. should_exit) THEN
1834 CALL cp_warn(__location__, &
1835 "Line search did not converge. CDFT SCF proceeds with fixed step size.")
1836 scf_control%outer_scf%cdft_opt_control%newton_step = scf_control%outer_scf%cdft_opt_control%newton_step_save
1837 END IF
1838 IF (reached_maxls) &
1839 CALL cp_warn(__location__, &
1840 "Line search did not converge. CDFT SCF proceeds with lasted iterated step size.")
1841 CALL cp_rm_default_logger()
1842 CALL cp_logger_release(tmp_logger)
1843 ! Release temporary storage
1844 DO ispin = 1, nspins
1845 CALL deallocate_mo_set(mos_stashed(ispin))
1846 END DO
1847 DEALLOCATE (mos_stashed, gradient, energy)
1848 IF (ALLOCATED(positive_sign)) DEALLOCATE (positive_sign)
1849 IF (output_unit > 0) THEN
1850 WRITE (output_unit, fmt="(/,A)") &
1851 " ================================== LINE SEARCH COMPLETE =================================="
1852 CALL close_file(unit_number=output_unit)
1853 END IF
1854 END block
1855 END IF
1856
1857 CALL timestop(handle)
1858
1859 END SUBROUTINE qs_cdft_line_search
1860
1861END 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:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_result_methods::get_results
Definition cp_result_methods.F:43
mathlib::invert_matrix
Definition mathlib.F:73
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:50
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:807
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:212
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
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:18
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:770
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:770
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:770
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:770
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:760
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:770
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:770
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:208
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:770
input_constants::cdft2ot
integer, parameter, public cdft2ot
Definition input_constants.F:795
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1385
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:751
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:528
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:751
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:528
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:528
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:760
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:770
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:528
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:528
input_constants::ot2cdft
integer, parameter, public ot2cdft
Definition input_constants.F:795
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kpoint_io
Restart file for k point calculations.
Definition kpoint_io.F:13
kpoint_io::write_kpoints_restart
subroutine, public write_kpoints_restart(denmat, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
...
Definition kpoint_io.F:77
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:141
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::restart_preconditioner
subroutine, public restart_preconditioner(qs_env, preconditioner, prec_type, nspins)
Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them...
Definition preconditioner.F:244
preconditioner::prepare_preconditioner
subroutine, public prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
...
Definition preconditioner.F:309
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
qs_block_davidson_types
module that contains the algorithms to perform an iterative diagonalization by the block-Davidson app...
Definition qs_block_davidson_types.F:18
qs_block_davidson_types::block_davidson_deallocate
subroutine, public block_davidson_deallocate(bdav_env)
...
Definition qs_block_davidson_types.F:138
qs_cdft_scf_utils
Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
Definition qs_cdft_scf_utils.F:14
qs_cdft_scf_utils::prepare_jacobian_stencil
subroutine, public prepare_jacobian_stencil(qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated b...
Definition qs_cdft_scf_utils.F:65
qs_cdft_scf_utils::build_diagonal_jacobian
subroutine, public build_diagonal_jacobian(qs_env, used_history)
Builds a strictly diagonal inverse Jacobian from MD/SCF history.
Definition qs_cdft_scf_utils.F:205
qs_cdft_scf_utils::print_inverse_jacobian
subroutine, public print_inverse_jacobian(logger, inv_jacobian, iter_count)
Prints the finite difference inverse Jacobian to file.
Definition qs_cdft_scf_utils.F:326
qs_cdft_scf_utils::create_tmp_logger
subroutine, public create_tmp_logger(para_env, project_name, suffix, output_unit, tmp_logger)
Creates a temporary logger for redirecting output to a new file.
Definition qs_cdft_scf_utils.F:364
qs_cdft_scf_utils::restart_inverse_jacobian
subroutine, public restart_inverse_jacobian(qs_env)
Restarts the finite difference inverse Jacobian.
Definition qs_cdft_scf_utils.F:284
qs_cdft_scf_utils::initialize_inverse_jacobian
subroutine, public initialize_inverse_jacobian(scf_control, scf_env, explicit_jacobian, should_build, used_history)
Checks if the inverse Jacobian should be calculated and initializes the calculation.
Definition qs_cdft_scf_utils.F:399
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_charge_mixing
Definition qs_charge_mixing.F:9
qs_charge_mixing::charge_mixing_scc_error
real(kind=dp) function, public charge_mixing_scc_error(mixing_store, eps_scf)
Return the CP2K-side tblite SCC-mixer residual on the CP2K EPS_SCF scale.
Definition qs_charge_mixing.F:223
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:50
qs_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_clear
pure subroutine, public qs_diis_b_clear(diis_buffer)
clears the buffer
Definition qs_diis.F:519
qs_diis::qs_diis_b_create
subroutine, public qs_diis_b_create(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer.
Definition qs_diis.F:103
qs_diis::qs_diis_b_create_kp
subroutine, public qs_diis_b_create_kp(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer for k-points.
Definition qs_diis.F:867
qs_diis::qs_diis_b_clear_kp
pure subroutine, public qs_diis_b_clear_kp(diis_buffer)
clears the buffer
Definition qs_diis.F:975
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1106
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::evaluate_core_matrix_traces
subroutine, public evaluate_core_matrix_traces(qs_env, rho_ao_ext)
Calculates the traces of the core matrices and the density matrix.
Definition qs_ks_methods.F:1400
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:1329
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:956
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:341
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_mo_set_to_restart
subroutine, public write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set, matrix_ks)
...
Definition qs_mo_io.F:117
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_simple
subroutine, public make_basis_simple(vmatrix, ncol)
given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice,...
Definition qs_mo_methods.F:356
qs_mo_methods::make_basis_sm
subroutine, public make_basis_sm(vmatrix, ncol, matrix_s)
returns an S-orthonormal basis v (v^T S v ==1)
Definition qs_mo_methods.F:89
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::duplicate_mo_set
subroutine, public duplicate_mo_set(mo_set_new, mo_set_old)
allocate a new mo_set, and copy the old data
Definition qs_mo_types.F:150
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:356
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_mo_types::reassign_allocated_mos
subroutine, public reassign_allocated_mos(mo_set_new, mo_set_old)
reassign an already allocated mo_set
Definition qs_mo_types.F:110
qs_ot_scf
basic functionality for using ot in the scf routines.
Definition qs_ot_scf.F:14
qs_ot_scf::ot_scf_read_input
subroutine, public ot_scf_read_input(qs_ot_env, scf_section)
...
Definition qs_ot_scf.F:71
qs_ot_scf::ot_scf_init
subroutine, public ot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
initialises qs_ot_env so that mo_coeff is the current point and that the minization can be started.
Definition qs_ot_scf.F:349
qs_ot
orbital transformations
Definition qs_ot.F:15
qs_ot::qs_ot_new_preconditioner
subroutine, public qs_ot_new_preconditioner(qs_ot_env, preconditioner)
gets ready to use the preconditioner/ or renew the preconditioner only keeps a pointer to the precond...
Definition qs_ot.F:73
qs_outer_scf
Routines for performing an outer scf loop.
Definition qs_outer_scf.F:14
qs_outer_scf::outer_loop_purge_history
subroutine, public outer_loop_purge_history(qs_env)
purges outer_scf_history zeroing everything except the latest value of the outer_scf variable stored ...
Definition qs_outer_scf.F:651
qs_outer_scf::outer_loop_switch
subroutine, public outer_loop_switch(scf_env, scf_control, cdft_control, dir)
switch between two outer_scf envs stored in cdft_control
Definition qs_outer_scf.F:539
qs_outer_scf::outer_loop_optimize
subroutine, public outer_loop_optimize(scf_env, scf_control)
optimizes the parameters of the outer_scf
Definition qs_outer_scf.F:187
qs_outer_scf::outer_loop_update_qs_env
subroutine, public outer_loop_update_qs_env(qs_env, scf_env)
propagates the updated variables to wherever they need to be set in qs_env
Definition qs_outer_scf.F:387
qs_outer_scf::outer_loop_gradient
subroutine, public outer_loop_gradient(qs_env, scf_env)
computes the gradient wrt to the outer loop variables
Definition qs_outer_scf.F:103
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:378
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_initialization
Utility routines for qs_scf.
Definition qs_scf_initialization.F:11
qs_scf_initialization::qs_scf_env_initialize
subroutine, public qs_scf_env_initialize(qs_env, scf_env, scf_control, scf_section)
initializes input parameters if needed or restores values from previous runs to fill scf_env with the...
Definition qs_scf_initialization.F:151
qs_scf_loop_utils
Utility routines for qs_scf.
Definition qs_scf_loop_utils.F:10
qs_scf_loop_utils::qs_scf_check_inner_exit
subroutine, public qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, exit_inner_loop, inner_loop_converged, output_unit)
checks whether exit conditions for inner loop are satisfied
Definition qs_scf_loop_utils.F:583
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:704
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:93
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:674
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:314
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:544
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:503
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:125
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:922
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:521
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:189
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:558
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:1063
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:1103
qs_scf_output::qs_scf_gce_info
subroutine, public qs_scf_gce_info(output_unit, qs_env, just_energy)
Print grand canonical SCF information for the current SCF iteration.
Definition qs_scf_output.F:1323
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:741
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:208
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:1023
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:352
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:1137
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_purge_history
subroutine, public wfi_purge_history(qs_env)
purges wf_history retaining only the latest snapshot
Definition qs_wf_history_methods.F:2277
qs_wf_history_methods::wfi_update
subroutine, public wfi_update(wf_history, qs_env, dt)
updates the snapshot buffer, taking a new snapshot
Definition qs_wf_history_methods.F:2182
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
smeagol_interface
CP2K+SMEAGOL interface.
Definition smeagol_interface.F:14
smeagol_interface::run_smeagol_emtrans
subroutine, public run_smeagol_emtrans(qs_env, last, iter, rho_ao_kp)
Run NEGF/SMEAGOL transport calculation.
Definition smeagol_interface.F:628
smeagol_interface::run_smeagol_bulktrans
subroutine, public run_smeagol_bulktrans(qs_env)
Save overlap, Kohn-Sham, electron density, and energy-density matrices of semi-infinite electrodes in...
Definition smeagol_interface.F:99
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_native_scc_mixer_active
logical function, public tb_native_scc_mixer_active(dft_control)
Return whether the tblite native SCC mixer is active for this run.
Definition tblite_interface.F:505
tblite_interface::tb_update_charges
subroutine, public tb_update_charges(qs_env, dft_control, tb, calculate_forces, use_rho)
...
Definition tblite_interface.F:1314
tblite_interface::tb_get_energy
subroutine, public tb_get_energy(qs_env, tb, energy)
...
Definition tblite_interface.F:720
tblite_interface::tb_scf_mixer_error
real(kind=dp) function, public tb_scf_mixer_error(dft_control, tb, eps_scf)
Return the native tblite SCC mixer residual on the CP2K iter_delta scale.
Definition tblite_interface.F:534
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:751
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:63
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:171
message_passing::mp_comm_type
Definition message_passing.F:155
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
scf_control_types::scf_control_type
Definition scf_control_types.F:126